7-Methoxy-2,3,4,9-tetrahydro-1H-beta-carboline

ID: ALA6310

Chembl Id: CHEMBL6310

Cas Number: 91566-22-2

PubChem CID: 599482

Max Phase: Preclinical

Molecular Formula: C12H14N2O

Molecular Weight: 202.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c3c([nH]c2c1)CNCC3

Standard InChI:  InChI=1S/C12H14N2O/c1-15-8-2-3-9-10-4-5-13-7-12(10)14-11(9)6-8/h2-3,6,13-14H,4-5,7H2,1H3

Standard InChI Key:  SCIRNASYBOGBOO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA6310

   7-Methoxy-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indole

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 202.26

Molecular Weight (Monoisotopic): 202.1106

AlogP: 1.82

#Rotatable Bonds: 1

Polar Surface Area: 37.05

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.08

CX LogP: 1.43

CX LogD: -0.24

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.74

Np Likeness Score: 0.02

References

1. Glennon RA, Grella B, Tyacke RJ, Lau A, Westaway J, Hudson AL..  (2004)  Binding of beta-carbolines at imidazoline I2 receptors: a structure-affinity investigation.,  14  (4): [PMID:15013009] [10.1016/j.bmcl.2003.11.078]

2. Chang-Fong J, Tyacke RJ, Lau A, Westaway J, Hudson AL, Glennon RA..  (2004)  Pyrazino[1,2-a]indoles as novel high-affinity and selective imidazoline I(2) receptor ligands.,  14  (4): [PMID:15013010] [10.1016/j.bmcl.2003.12.033]

3. Khorana N, Smith C, Herrick-Davis K, Purohit A, Teitler M, Grella B, Dukat M, Glennon RA..  (2003)  Binding of tetrahydrocarboline derivatives at human 5-HT5A receptors.,  46  (18): [PMID:12930153] [10.1021/jm030080s]

4. Grella B, Teitler M, Smith C, Herrick-Davis K, Glennon RA..  (2003)  Binding of beta-carbolines at 5-HT(2) serotonin receptors.,  13  (24): [PMID:14643338] [10.1016/j.bmcl.2003.09.027]

5. Glennon RA, Grella B, Tyacke RJ, Lau A, Westaway J, Hudson AL..  (2004)  Binding of an imidazopyridoindole at imidazoline I2 receptors.,  14  (2): [PMID:14698196] [10.1016/j.bmcl.2003.09.092]

Source

Source(1):

• Scientific Literature