ID: ALA5285512

Max Phase: Preclinical

Molecular Formula: C21H17N3O

Molecular Weight: 327.39

Representations

Canonical SMILES:  COc1ccc2[nH]c3c(-c4cn(C)c5ccccc45)nccc3c2c1

Standard InChI:  InChI=1S/C21H17N3O/c1-24-12-17(14-5-3-4-6-19(14)24)20-21-15(9-10-22-20)16-11-13(25-2)7-8-18(16)23-21/h3-12,23H,1-2H3

Standard InChI Key:  QZPUSPUBLDWGKU-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: 327.39

Molecular Weight (Monoisotopic): 327.1372

AlogP: 4.88

#Rotatable Bonds: 2

Polar Surface Area: 42.84

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.11

CX Basic pKa: 4.58

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 5

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -0.10

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