ID: ALA497197

Chembl Id: CHEMBL497197

Max Phase: Preclinical

Molecular Formula: C18H13N3O

Molecular Weight: 287.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21

Standard InChI:  InChI=1S/C18H13N3O/c1-22-10-6-7-12-14(8-10)21-18-16-11-4-2-3-5-13(11)20-15(16)9-19-17(12)18/h2-9,20-21H,1H3

Standard InChI Key:  ACUNYYFYYWOKOD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA497197

   ---

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

Calculated Properties

Molecular Weight: 287.32

Molecular Weight (Monoisotopic): 287.1059

AlogP: 4.36

#Rotatable Bonds: 1

Polar Surface Area: 53.70

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.32

CX Basic pKa: 3.60

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 5

Heavy Atoms: 22

QED Weighted: 0.48

Np Likeness Score: 0.13

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