1-(2-naphthyl)-9H-pyrido[3,4-b]indole

ID: ALA5280298

Chembl Id: CHEMBL5280298

Max Phase: Preclinical

Molecular Formula: C21H14N2

Molecular Weight: 294.36

Names and Identifiers

Canonical SMILES:  c1ccc2cc(-c3nccc4c3[nH]c3ccccc34)ccc2c1

Standard InChI:  InChI=1S/C21H14N2/c1-2-6-15-13-16(10-9-14(15)5-1)20-21-18(11-12-22-20)17-7-3-4-8-19(17)23-21/h1-13,23H

Standard InChI Key:  RBKLIRZVPLFTIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280298

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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: 294.36

Molecular Weight (Monoisotopic): 294.1157

AlogP: 5.54

#Rotatable Bonds: 1

Polar Surface Area: 28.68

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.15

CX Basic pKa: 4.68

CX LogP: 4.90

CX LogD: 4.89

Aromatic Rings: 5

Heavy Atoms: 23

QED Weighted: 0.43

Np Likeness Score: -0.02

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