Cytochrome P450

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  1. Azalanstat, Inhibitor of CYP11B1;Inhibitor of CYP19A1;CYP3A4;Inhibitor of CYP51A1
    CAS: 143393-27-5 PubChem CID: 60876 Formula: C22H24ClN3O2S Molecular Weight: 429.96
    Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. ≥98%
    ◐ .Made to order · 8–12 wks Item #: A607847
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    IUPAC Name
    4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline
    SMILES
    Nc1ccc(cc1)SC[C@@H]1CO[C@](O1)(CCc1ccc(cc1)Cl)Cn1ccnc1
    InChIKey
    VYNIUBZKEWJOJP-UNMCSNQZSA-N
    InChI
    1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-show more
    Synonyms
    1-(((2S,4S)-4-(((p-Aminophenyl)thio)methyl)-2-(p-chlorophenethyl)-1,3-dioxolan-2-yl)methyl)imidazole | RS 21607 | 2NL...
  2. casopitant, Neurokinin 1 receptor antagonist
    CAS: 414910-27-3 PubChem CID: 9917021 Formula: C30H35F7N4O2 Molecular Weight: 616.6
    Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
    ◐ .Made to order · 8–12 wks Item #: C608333
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    IUPAC Name
    (2R,4S)-4-(4-acetylpiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
    SMILES
    Fc1ccc(c(c1)C)[C@H]1C[C@H](CCN1C(=O)N([C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C)N1CCN(CC1)C(=O)C
    InChIKey
    XGGTZCKQRWXCHW-WMTVXVAQSA-N
    InChI
    1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/hshow more
    Synonyms
    Casopitant [INN] | NCGC00386657-01 | GW679769 | GW-679769 | GTPL5758 | Rezonic (proposed trade name) | CHEBI:135967 |...
  3. dagrocorat, Glucocorticoid receptor modulator
    CAS: 1044535-52-5 PubChem CID: 24873449 Formula: C29H29F3N2O2 Molecular Weight: 494.5
    Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
    ◐ .Made to order · 8–12 wks Item #: D609717
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    IUPAC Name
    (4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(2-methylpyridin-3-yl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
    SMILES
    CC1=C(C=CC=N1)NC(=O)C2=CC3=C(C=C2)C4(CCC(CC4CC3)(C(F)(F)F)O)CC5=CC=CC=C5
    InChIKey
    QJJBNCHSWFGXML-KEKPKEOLSA-N
    InChI
    1S/C29H29F3N2O2/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(36,29(30,31)32)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23show more
    Synonyms
    PF 0251802 | DB14676 | GTPL9650 | 1044535-52-5 | MS-29183 | US8901310, Example 1 | SCHEMBL1707468 | Dagrocorat [USAN:...
  4. dronedarone, Inhibitor of K v1.5
    CAS: 141626-36-0 EC Number: 604-240-2 Formula: C31H44N2O5S Molecular Weight: 556.77
    Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
    ◐ .Made to order · 8–12 wks Item #: D609974
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    IUPAC Name
    N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide
    SMILES
    CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC
    InChIKey
    ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
    InChI
    1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-1show more
    Synonyms
    A807786 | HY-A0016 | NCGC00188863-02 | Tox21_113008 | DTXSID3048653 | N-(2-Butyl-3-(4-(3-(dibutylamino)propoxy)benzoy...
  5. liarozole, Inhibitor of CYP26A1
    CAS: 115575-11-6 Formula: C17H13ClN4 Molecular Weight: 308.76
    Solid Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. ≥98%
    ◐ .Made to order · 8–12 wks Item #: L611529
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    IUPAC Name
    6-[(3-chlorophenyl)-imidazol-1-ylmethyl]-1H-benzimidazole
    SMILES
    C1=CC(=CC(=C1)Cl)C(C2=CC3=C(C=C2)N=CN3)N4C=CN=C4
    InChIKey
    UGFHIPBXIWJXNA-UHFFFAOYSA-N
    InChI
    1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)
    Synonyms
    UNII-K0Q29TGV9Y | UGFHIPBXIWJXNA-UHFFFAOYSA-N | 5-[(3-chlorophenyl)(1H-imidazol-1-yl)methyl]-1H-benzimidazole | CHEBI...
  6. Mephenytoin, Sodium channel alpha subunit blocker
    CAS: 50-12-4 EC Number: 200-012-8 PubChem CID: 4060 Formula: C12H14N2O2 Molecular Weight: 218.25
    Solid Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. ≥98%
    ● In Stock — US warehouse, ships to EU* Item #: M611792
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    IUPAC Name
    4-ethyl-2-hydroxy-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-5-one
    SMILES
    CCC1(N=C(N(C1=O)C)O)c1ccccc1
    InChIKey
    GMHKMTDVRCWUDX-UHFFFAOYSA-N
    InChI
    1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)
    Synonyms
    (+/-)-5-Ethyl-3-methyl-5-phenyl-2,4-imidazolidinedione | 2,4-Imidazolidinedione, 5-ethyl-3-methyl-5-phenyl-, (+-)- | ...
  7. Orphenadrine
    CAS: 83-98-7 EC Number: 201-509-2 PubChem CID: 4601 Formula: C18H23NO Molecular Weight: 269.38
    Solid Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. ≥98%
    ◐ .Made to order · 8–12 wks Item #: O612556
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    IUPAC Name
    dimethyl({2-[(2-methylphenyl)(phenyl)methoxy]ethyl})amine
    SMILES
    CN(CCOC(c1ccccc1C)c1ccccc1)C
    InChIKey
    QVYRGXJJSLMXQH-UHFFFAOYSA-N
    InChI
    1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3
    Synonyms
    Orfenadrina | Orphenadinum | Disipal | Invagesic | o-Monomethyldiphenhydramine | o-Methyldiphenhydramine | Orphenedri...
  8. Soticlestat, Cholesterol 24-hydroxylase inhibitor
    CAS: 1429505-03-2 PubChem CID: 73437845 Formula: C23H23N3O2 Molecular Weight: 373.45
    Solid Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. ≥98%
    ● In Stock — US warehouse, ships to EU* Item #: S613661
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    Technical Identifiers
    IUPAC Name
    (4-benzyl-4-hydroxypiperidin-1-yl)-(2-pyridin-4-ylpyridin-3-yl)methanone
    SMILES
    C1CN(CCC1(CC2=CC=CC=C2)O)C(=O)C3=C(N=CC=C3)C4=CC=NC=C4
    InChIKey
    XKUZMIUSBMCVPP-UHFFFAOYSA-N
    InChI
    1S/C23H23N3O2/c27-22(20-7-4-12-25-21(20)19-8-13-24-14-9-19)26-15-10-23(28,11-16-26)17-18-5-2-1-3-6-18/h1-9,12-14,28H,10-11,15-17H2
    Synonyms
    OV935 | OV-935 | [2,4'-bipyridin]-3-yl(4-benzyl-4-hydroxypiperidin-1-yl)methanone | 1766MU795L | Soticlestat [USAN:IN...
  9. ADL5859, Delta opioid receptor agonist
    CAS: 850305-06-5 PubChem CID: 11417954 Formula: C24H28N2O3 Molecular Weight: 392.5
    Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
    ◐ .Made to order · 8–12 wks Item #: A607414
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    IUPAC Name
    N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide
    SMILES
    CCN(C(=O)c1ccc(cc1)C1=CC2(CCNCC2)Oc2c1c(O)ccc2)CC
    InChIKey
    OPIKUXLJQFYMSC-UHFFFAOYSA-N
    InChI
    1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3
    Synonyms
    Benzamide, N,N-diethyl-4-(5-hydroxyspiro(2H-1-benzopyran-2,4'-piperidin)-4-yl)- | NCGC00346641-07 | compound 20 [PMID...
  10. lunacalcipol, Vitamin D receptor agonist
    CAS: 250384-82-8 PubChem CID: 10672195 Formula: C28H42O4S Molecular Weight: 474.7
    Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
    ◐ .Made to order · 8–12 wks Item #: L611616
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    IUPAC Name
    (1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylideshow more
    SMILES
    O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC=C3[C@@H](C/C=C/S(=O)(=O)C(C)(C)C)C)C)/C1
    InChIKey
    RFQHCLMGLJGZNV-UXXOMSPDSA-N
    InChI
    1S/C28H42O4S/c1-19(9-8-16-33(31,32)27(3,4)5)24-13-14-25-21(10-7-15-28(24,25)6)11-12-22-17-23(29)18-26(30)20(22)2/h8,11-13,16,19,23,25-26,29-30H,2,7,9-show more
    Synonyms
    (1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4...
  11. Nefazodone, Antagonist of 5-HT 2A receptor;Inhibitor of CYP3A4;Inhibitor of NET;Inhibitor of SERT
    CAS: 83366-66-9 Formula: C25H32ClN5O2 Molecular Weight: 470.01
    Liquid Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. ≥98%
    ● In Stock — US warehouse, ships to EU* Item #: N612214
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    IUPAC Name
    2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
    SMILES
    CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl
    InChIKey
    VRBKIVRKKCLPHA-UHFFFAOYSA-N
    InChI
    1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3
    Synonyms
    3H-1,2,4-TRIAZOL-3-ONE, 2-(3-(4-(3-CHLOROPHENYL)-1-PIPERAZINYL))PROPYL)-5-ETHYL-2,4-DIHYDRO-4-(2-PHENOXYETHYL)- | HSD...
  12. K777
    CAS: 233277-99-1 PubChem CID: 9851116 Formula: C32H38N4O4S Molecular Weight: 574.73
    Solid Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. ≥99%
    ● In Stock — US warehouse, ships to EU* Item #: K646436
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    IUPAC Name
    N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide
    SMILES
    CN1CCN(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC3=CC=CC=C3)C=CS(=O)(=O)C4=CC=CC=C4
    InChIKey
    RHJLQMVZXQKJKB-FPHSVDBKSA-N
    InChI
    1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19show more
    Synonyms
    PB47841 | SLV213 | BDBM50229129 | HY-119293 | 4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-(S)-3-benzenesulfonyl...
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Frequently Asked Questions

What can I find under Cytochrome P450?
This listing collects compounds associated with Cytochrome P450 within our Metabolic Enzyme/Protease area — inhibitors, agonists or antagonists, and reference tool compounds. Each entry links to its structure, CAS number, and reported activity so you can confirm the annotation before ordering.
What should I consider when picking a compound for Cytochrome P450?
Consider the reported potency of each Cytochrome P450 compound and the assay behind it, selectivity against closely related targets, cell permeability if you are working in cells, and stability in your buffer. Two chemically distinct compounds giving the same phenotype is much stronger evidence than one.
What quality information is provided for Cytochrome P450 compounds?
Each Cytochrome P450 product page lists purity, identity data, molecular formula and weight, and storage conditions, with a lot-specific Certificate of Analysis available. Solubility and handling notes are on the datasheet. All products are supplied for professional research and development use only, and are not for use in humans, animals, diagnostics, or therapy.
Can I search Cytochrome P450 compounds by activity or structure?
Yes. Filter the Cytochrome P450 listing by mechanism — inhibitor, agonist, antagonist — and search by target name or gene symbol, CAS number, molecular formula, or SMILES to reach exact structures and close analogs. For bulk quantities or items not listed, contact [email protected].

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