ID: ALA1076877

Max Phase: Preclinical

Molecular Formula: C40H24N4

Molecular Weight: 560.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2cc(-c3nc4ccccc4c4cc5ccccc5n34)c(-c3nc4ccccc4c4cc5ccccc5n34)cc2c1

Standard InChI:  InChI=1S/C40H24N4/c1-2-12-26-22-32(40-42-34-18-8-6-16-30(34)38-24-28-14-4-10-20-36(28)44(38)40)31(21-25(26)11-1)39-41-33-17-7-5-15-29(33)37-23-27-13-3-9-19-35(27)43(37)39/h1-24H

Standard InChI Key:  UBDKFJXHPAGKIW-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: 560.66

Molecular Weight (Monoisotopic): 560.2001

AlogP: 10.08

#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: 1.01

CX LogP: 8.68

CX LogD: 8.68

Aromatic Rings: 10

Heavy Atoms: 44

QED Weighted: 0.21

Np Likeness Score: -0.25

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