ID: ALA5274810

Max Phase: Preclinical

Molecular Formula: C15H10N2O2

Molecular Weight: 250.26

Representations

Canonical SMILES:  COc1cc2c3ccccc3n3c(=O)ccc(n1)c23

Standard InChI:  InChI=1S/C15H10N2O2/c1-19-13-8-10-9-4-2-3-5-12(9)17-14(18)7-6-11(16-13)15(10)17/h2-8H,1H3

Standard InChI Key:  CDWAXMGQLZGHDU-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 250.26

Molecular Weight (Monoisotopic): 250.0742

AlogP: 2.45

#Rotatable Bonds: 1

Polar Surface Area: 43.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.43

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.52

Np Likeness Score: -0.18

References

1. 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