ID: ALA496990

Max Phase: Preclinical

Molecular Formula: C17H10ClN3

Molecular Weight: 291.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21

Standard InChI:  InChI=1S/C17H10ClN3/c18-9-5-6-11-13(7-9)21-17-15-10-3-1-2-4-12(10)20-14(15)8-19-16(11)17/h1-8,20-21H

Standard InChI Key:  CDWXZILKRXSANI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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

Properties

Molecular Weight: 291.74

Molecular Weight (Monoisotopic): 291.0563

AlogP: 5.00

#Rotatable Bonds: 0

Polar Surface Area: 44.47

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.19

CX Basic pKa: 2.88

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 5

Heavy Atoms: 21

QED Weighted: 0.41

Np Likeness Score: -0.18

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