ID: ALA1087376

Max Phase: Preclinical

Molecular Formula: C24H17N3O

Molecular Weight: 363.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2[nH]cc(-c3nc4ccccc4c4cc5ccccc5n34)c2c1

Standard InChI:  InChI=1S/C24H17N3O/c1-28-16-10-11-20-18(13-16)19(14-25-20)24-26-21-8-4-3-7-17(21)23-12-15-6-2-5-9-22(15)27(23)24/h2-14,25H,1H3

Standard InChI Key:  MXDYEFACQGZMIU-UHFFFAOYSA-N

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

Properties

Molecular Weight: 363.42

Molecular Weight (Monoisotopic): 363.1372

AlogP: 5.80

#Rotatable Bonds: 2

Polar Surface Area: 42.32

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.70

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 6

Heavy Atoms: 28

QED Weighted: 0.42

Np Likeness Score: -0.49

References

1. Rohini R, Muralidhar Reddy P, Shanker K, Hu A, Ravinder V..  (2010)  Antimicrobial study of newly synthesized 6-substituted indolo[1,2-c]quinazolines.,  45  (3): [PMID:20005020] [10.1016/j.ejmech.2009.11.038]

Source

Source(1):

• Scientific Literature