ID: ALA4077426

Max Phase: Preclinical

Molecular Formula: C14H8N2O2

Molecular Weight: 236.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1ccc2nccc3c4cccc(O)c4n1c23

Standard InChI:  InChI=1S/C14H8N2O2/c17-11-3-1-2-8-9-6-7-15-10-4-5-12(18)16(13(9)10)14(8)11/h1-7,17H

Standard InChI Key:  WBFKHEDOTNJGJF-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 236.23

Molecular Weight (Monoisotopic): 236.0586

AlogP: 2.14

#Rotatable Bonds: 0

Polar Surface Area: 54.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.62

CX Basic pKa: 4.80

CX LogP: 1.51

CX LogD: 1.48

Aromatic Rings: 4

Heavy Atoms: 18

QED Weighted: 0.51

Np Likeness Score: 0.44

References

1. Chadha N, Silakari O..  (2017)  Indoles as therapeutics of interest in medicinal chemistry: Bird's eye view.,  134  [PMID:28412530] [10.1016/j.ejmech.2017.04.003]

2. Luo B, Song X..  (2021)  A comprehensive overview of β-carbolines and its derivatives as anticancer agents.,  224  [PMID:34332400] [10.1016/j.ejmech.2021.113688]

Source

Source(1):

• Scientific Literature