biricodar - Moligand™ , Multidrug resistance-associated protein 1 inhibitor, CAS No.159997-94-1, Multidrug resistance-associated protein 1 inhibitor

CAS: 159997-94-1 Cat. No.: B608096 Formula: C₃₄H₄₁N₃O₇ Peso molecolare: 603.7 PubChem CID: 3037617

QUALITÀ & PUREZZA Moligand™

Synonyms

BIRICODAR [MI]|2-Piperidinecarboxylic acid, 1-(oxo(3,4,5-trimethoxyphenyl)acetyl)-, 4-(3-pyridinyl)-1-(3-(3-pyridinyl)propyl)butyl ester, (S)-|4-(3-Pyridyl)-1-(3-(3-pyridyl)propyl)butyl(S)-1-((3,4,5-trimethoxyphenyl)glyoxyloyl)pipecolate|Biricodar|(S)-1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-pyridin-3-yl-1-(3-pyridin-3-yl-propyl)-butyl ester|VX710|VX-710|Biricodar [INN]|Incel|Vx 710|1,7-dipyridin-3-ylheptan-4-yl (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate|4-(3-Pyridyl)-1-(3-(-pyridyl)propyl)butyl(S)-1-((3,4,5-trimethoxyphenyl)glyoxyloyl)pipecolate|BIRICODAR [WHO-DD]

Storage

Room temperature

Specifiche

Sinonimi

BIRICODAR [MI] | 2-Piperidinecarboxylic acid, 1-(oxo(3,4,5-trimethoxyphenyl)acetyl)-, 4-(3-pyridinyl)-1-(3-(3-pyridinyl)propyl)butyl ester, (S)- | 4-(3-Pyridyl)-1-(3-(3-pyridyl)propyl)butyl(S)-1-((3,4,5-trimethoxyphenyl)glyoxyloyl)pipecolate | Biricodar | (S)-1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-pyri Mostra altro

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Multidrug resistance-associated protein 1 inhibitor

Proprietà del prodotto

ALogP

5.2

Nomi e identificatori

Sorrisi canonici

COc1cc(cc(c1OC)OC)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCCc1cnccc1)CCCc1cnccc1

IUPAC Name

1,7-dipyridin-3-ylheptan-4-yl (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

InChIKey

CGVWPQOFHSAKRR-NDEPHWFRSA-N

INCHI

1S/C34H41N3O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3/t28-/m0/s1

Isomeri SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCC3=CN=CC=C3)CCCC4=CN=CC=C4

PubChem CID

3037617

Peso molecolare

603.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Phenylacetamides Piperidinecarboxylic acids N-acylpiperidines Phenoxy compounds Anisoles Aryl ketones Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers Pyridines and derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Phenylacetamide - N-acyl-piperidine - Piperidinecarboxylic acid - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Aryl ketone - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Pyridine - Piperidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Ketone - Azacycle - Organoheterocyclic compound - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organic oxide - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Obiettivi associati (umani)

ABCB1 Tchem Multidrug resistance protein 1 (0 Activities)

Discover Target: ABCB1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

FKBP1A Tclin Peptidyl-prolyl cis-trans isomerase FKBP1A (1 Activities)

Discover Target: FKBP1A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ABCC1 Tchem Multidrug resistance-associated protein 1 (0 Activities)

Discover Target: ABCC1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

FKBP1A Tclin FK506-binding protein 1A (1014 Activities)

Discover Target: FKBP1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FKBP4 Tchem FK506 binding protein 4 (257 Activities)

Discover Target: FKBP4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Obiettivi associati (non umani)

Abcc1 Multidrug resistance-associated protein 1 (42 Activities)

Discover Target: Abcc1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 603.700 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 16
• Exact Mass: 603.294 Da
• Monoisotopic Mass: 603.294 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 866.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1