ID: ALA5268604

Max Phase: Preclinical

Molecular Formula: C19H13N3O

Molecular Weight: 299.33

Representations

Canonical SMILES:  Oc1ccc2[nH]c3c(-c4c[nH]c5ccccc45)nccc3c2c1

Standard InChI:  InChI=1S/C19H13N3O/c23-11-5-6-17-14(9-11)13-7-8-20-18(19(13)22-17)15-10-21-16-4-2-1-3-12(15)16/h1-10,21-23H

Standard InChI Key:  AESLFLSZEVKRCB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 299.33

Molecular Weight (Monoisotopic): 299.1059

AlogP: 4.57

#Rotatable Bonds: 1

Polar Surface Area: 64.70

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.44

CX Basic pKa: 4.60

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 5

Heavy Atoms: 23

QED Weighted: 0.42

Np Likeness Score: 0.51

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