ID: ALA1076885

Max Phase: Preclinical

Molecular Formula: C42H26N4O

Molecular Weight: 602.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2c(c1)cc1c3ccccc3nc(-c3ccc(Oc4ccc(-c5nc6ccccc6c6cc7ccccc7n56)cc4)cc3)n21

Standard InChI:  InChI=1S/C42H26N4O/c1-7-15-37-29(9-1)25-39-33-11-3-5-13-35(33)43-41(45(37)39)27-17-21-31(22-18-27)47-32-23-19-28(20-24-32)42-44-36-14-6-4-12-34(36)40-26-30-10-2-8-16-38(30)46(40)42/h1-26H

Standard InChI Key:  CDQWZUMQTPEBPC-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: 602.70

Molecular Weight (Monoisotopic): 602.2107

AlogP: 10.72

#Rotatable Bonds: 4

Polar Surface Area: 43.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.47

CX LogP: 9.19

CX LogD: 9.19

Aromatic Rings: 10

Heavy Atoms: 47

QED Weighted: 0.20

Np Likeness Score: -0.38

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