ID: ALA2382212

Max Phase: Preclinical

Molecular Formula: C36H34N8O

Molecular Weight: 594.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(c2ccc(Nc3nc(N4CCc5ccccc5C4)nc(N4CCc5ccccc5C4)n3)cc2)NC(=O)c2ccccc2N1

Standard InChI:  InChI=1S/C36H34N8O/c1-36(41-31-13-7-6-12-30(31)32(45)42-36)28-14-16-29(17-15-28)37-33-38-34(43-20-18-24-8-2-4-10-26(24)22-43)40-35(39-33)44-21-19-25-9-3-5-11-27(25)23-44/h2-17,41H,18-23H2,1H3,(H,42,45)(H,37,38,39,40)

Standard InChI Key:  ZZQZVQSLKZRECT-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: 594.72

Molecular Weight (Monoisotopic): 594.2856

AlogP: 5.77

#Rotatable Bonds: 5

Polar Surface Area: 98.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.42

CX Basic pKa: 7.33

CX LogP: 8.40

CX LogD: 8.14

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.24

Np Likeness Score: -0.63

References

1. Sharma M, Chauhan K, Shivahare R, Vishwakarma P, Suthar MK, Sharma A, Gupta S, Saxena JK, Lal J, Chandra P, Kumar B, Chauhan PM..  (2013)  Discovery of a new class of natural product-inspired quinazolinone hybrid as potent antileishmanial agents.,  56  (11): [PMID:23611626] [10.1021/jm400053v]

Source

Source(1):

• Scientific Literature