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

ID: ALA5277645

Chembl Id: CHEMBL5277645

Max Phase: Preclinical

Molecular Formula: C21H24N2O2S

Molecular Weight: 368.50

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H24N2O2S/c1-24-17-8-7-13(12-18(17)25-2)11-16-21-14(9-10-22-16)20-15(23-21)5-4-6-19(20)26-3/h4-8,12,16,22-23H,9-11H2,1-3H3

Standard InChI Key:  WTQRFZBRKKQJRF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277645

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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: 368.50

Molecular Weight (Monoisotopic): 368.1558

AlogP: 4.34

#Rotatable Bonds: 5

Polar Surface Area: 46.28

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.18

CX LogP: 3.98

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: 0.43

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