1-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

ID: ALA5284094

Chembl Id: CHEMBL5284094

Max Phase: Preclinical

Molecular Formula: C21H24N2O2

Molecular Weight: 336.44

Names and Identifiers

Canonical SMILES:  COc1ccc(CC2NCCc3c2[nH]c2cccc(C)c32)cc1OC

Standard InChI:  InChI=1S/C21H24N2O2/c1-13-5-4-6-16-20(13)15-9-10-22-17(21(15)23-16)11-14-7-8-18(24-2)19(12-14)25-3/h4-8,12,17,22-23H,9-11H2,1-3H3

Standard InChI Key:  WBXZLYOFMDWWSL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284094

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 336.44

Molecular Weight (Monoisotopic): 336.1838

AlogP: 3.92

#Rotatable Bonds: 4

Polar Surface Area: 46.28

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.21

CX LogP: 3.86

CX LogD: 2.06

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: 0.63

References

1. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R..  (2021)  β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy.,  64  (3.0): [PMID:33528252] [10.1021/acs.jmedchem.0c01887]

Source

Source(1):

• Scientific Literature