ID: ALA1087503

Max Phase: Preclinical

Molecular Formula: C23H14N2S

Molecular Weight: 350.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2c(c1)cc1c3ccccc3nc(-c3csc4ccccc34)n21

Standard InChI:  InChI=1S/C23H14N2S/c1-5-11-20-15(7-1)13-21-17-9-2-4-10-19(17)24-23(25(20)21)18-14-26-22-12-6-3-8-16(18)22/h1-14H

Standard InChI Key:  SXVPTUAVVZGYIZ-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: 350.45

Molecular Weight (Monoisotopic): 350.0878

AlogP: 6.52

#Rotatable Bonds: 1

Polar Surface Area: 17.30

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.61

CX LogP: 5.71

CX LogD: 5.71

Aromatic Rings: 6

Heavy Atoms: 26

QED Weighted: 0.33

Np Likeness Score: -0.95

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]

2. Van Horn KS, Burda WN, Fleeman R, Shaw LN, Manetsch R..  (2014)  Antibacterial activity of a series of N2,N4-disubstituted quinazoline-2,4-diamines.,  57  (7): [PMID:24625106] [10.1021/jm500039e]

Source

Source(1):

• Scientific Literature