ID: ALA2382206

Max Phase: Preclinical

Molecular Formula: C28H34N8O

Molecular Weight: 498.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(c2ccc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)NC(=O)c2ccccc2N1

Standard InChI:  InChI=1S/C28H34N8O/c1-28(33-23-11-5-4-10-22(23)24(37)34-28)20-12-14-21(15-13-20)29-25-30-26(35-16-6-2-7-17-35)32-27(31-25)36-18-8-3-9-19-36/h4-5,10-15,33H,2-3,6-9,16-19H2,1H3,(H,34,37)(H,29,30,31,32)

Standard InChI Key:  FROYVZZBKRIVTP-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: 498.64

Molecular Weight (Monoisotopic): 498.2856

AlogP: 4.62

#Rotatable Bonds: 5

Polar Surface Area: 98.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.42

CX Basic pKa: 7.43

CX LogP: 6.57

CX LogD: 6.26

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.47

Np Likeness Score: -0.78

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