ID: ALA5221202

Max Phase: Preclinical

Molecular Formula: C19H13N2O+

Molecular Weight: 285.33

Representations

Canonical SMILES:  Cc1ccc2[nH]c3c4[n+](ccc3c2c1)-c1ccccc1C4=O

Standard InChI:  InChI=1S/C19H12N2O/c1-11-6-7-15-14(10-11)12-8-9-21-16-5-3-2-4-13(16)19(22)18(21)17(12)20-15/h2-10H,1H3/p+1

Standard InChI Key:  HKYNFRLAWTUUFK-UHFFFAOYSA-O

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: 285.33

Molecular Weight (Monoisotopic): 285.1022

AlogP: 3.45

#Rotatable Bonds: 0

Polar Surface Area: 36.74

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.40

CX Basic pKa:

CX LogP: 0.89

CX LogD: 0.89

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.43

Np Likeness Score: 0.94

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