ID: ALA3416400

Max Phase: Preclinical

Molecular Formula: C27H22BrN5O3

Molecular Weight: 544.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(=O)N1N=C(c2ccccc2)CC1c1cn(-c2ccc(Br)cc2)nc1-c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C27H22BrN5O3/c1-2-26(34)32-25(16-24(29-32)18-6-4-3-5-7-18)23-17-31(21-14-10-20(28)11-15-21)30-27(23)19-8-12-22(13-9-19)33(35)36/h3-15,17,25H,2,16H2,1H3

Standard InChI Key:  SOSJNHGLJNDCDG-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: 544.41

Molecular Weight (Monoisotopic): 543.0906

AlogP: 6.30

#Rotatable Bonds: 6

Polar Surface Area: 93.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.29

CX LogP: 6.43

CX LogD: 6.43

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -1.71

References

1. Bekhit AA, Hassan AM, Abd El Razik HA, El-Miligy MM, El-Agroudy EJ, Bekhit Ael-D..  (2015)  New heterocyclic hybrids of pyrazole and its bioisosteres: design, synthesis and biological evaluation as dual acting antimalarial-antileishmanial agents.,  94  [PMID:25768697] [10.1016/j.ejmech.2015.02.038]

Source

Source(1):

• Scientific Literature