(+)-DOI - Moligand™ , Agonist of 5-HT 2A receptor;Agonist of 5-HT 2B receptor;Agonist of 5-HT 2C receptor, CAS No.D609942, Agonist of 5-HT 2A receptor;Agonist of 5-HT 2B receptor;Agonist of 5-HT 2C receptor

CAS: D609942 Cat. No.: D609942 PubChem CID: 6603801

GRADE & PURITY Moligand™

Synonyms

(+)-DOI|CHEMBL1434583|Lopac-D-101|Lopac-D-153|Benzeneethanamine, 4-iodo-2,5-dimethoxy-alpha-methyl-, (alphaS)-|PEE2H42YDH|Doi, (S)-|GTPL153|99665-04-0|SCHEMBL293581|(2S)-1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine|BDBM50222219|PDSP1_001579|PDSP2_001563|N

Storage

Room temperature

Specifications

Synonyms

(+)-DOI | CHEMBL1434583 | Lopac-D-101 | Lopac-D-153 | Benzeneethanamine, 4-iodo-2, 5-dimethoxy-alpha-methyl-, (alphaS)- | PEE2H42YDH | Doi, (S)- | GTPL153 | 99665-04-0 | SCHEMBL293581 | (2S)-1-(4-iodo-2, 5-dimethoxyphenyl)propan-2-amine | BDBM50222219 | PDSP1_001579 | PDSP2_001563 | N

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of 5-HT 2A receptor;Agonist of 5-HT 2B receptor;Agonist of 5-HT 2C receptor

Names and Identifiers

• Canonical Smiles: COc1cc(I)c(cc1C[C@@H](N)C)OC
• IUPAC Name: (2S)-1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine
• InChIKey: BGMZUEKZENQUJY-ZETCQYMHSA-N
• INCHI: 1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3/t7-/m0/s1
• Isomeric SMILES: C[C@@H](CC1=CC(=C(C=C1OC)I)OC)N
• PubChem CID: 6603801

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Dimethoxybenzenes Phenylpropanes Phenoxy compounds Anisoles Iodobenzenes Aralkylamines Alkyl aryl ethers Aryl iodides Organopnictogen compounds Organoiodides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Amphetamine or derivatives - P-dimethoxybenzene - Dimethoxybenzene - Phenylpropane - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Halobenzene - Aralkylamine - Iodobenzene - Aryl halide - Aryl iodide - Ether - Organoiodide - Organohalogen compound - Primary aliphatic amine - Primary amine - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
• 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

Associated Targets(Human)

HTR2A Tclin 5-hydroxytryptamine receptor 2A (1 Activities)

Discover Target: HTR2A

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

HTR2C Tclin 5-hydroxytryptamine receptor 2C (1 Activities)

Discover Target: HTR2C

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

HTR2B Tclin 5-hydroxytryptamine receptor 2B (1 Activities)

Discover Target: HTR2B

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

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

Discover Target: CHRM1

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

Discover Target: NFKB1

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Associated Targets(non-human)

Htr2b Serotonin 2 (5-HT2) receptor (2078 Activities)

Discover Target: Htr2b

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 321.150 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 321.023 Da
• Monoisotopic Mass: 321.023 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 191.000
• 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