ID: ALA1076887

Max Phase: Preclinical

Molecular Formula: C36H22N4

Molecular Weight: 510.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1cc(-c2nc3ccccc3c3cc4ccccc4n23)cc(-c2nc3ccccc3c3cc4ccccc4n23)c1

Standard InChI:  InChI=1S/C36H22N4/c1-7-18-31-23(10-1)21-33-27-14-3-5-16-29(27)37-35(39(31)33)25-12-9-13-26(20-25)36-38-30-17-6-4-15-28(30)34-22-24-11-2-8-19-32(24)40(34)36/h1-22H

Standard InChI Key:  OSPQTPJTYGGZKN-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: 510.60

Molecular Weight (Monoisotopic): 510.1844

AlogP: 8.93

#Rotatable Bonds: 2

Polar Surface Area: 34.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.32

CX LogP: 7.69

CX LogD: 7.69

Aromatic Rings: 9

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -0.43

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