ID: ALA3416393

Max Phase: Preclinical

Molecular Formula: C25H21BrN4

Molecular Weight: 457.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2nn(-c3ccc(Br)cc3)cc2C2CC(c3ccccc3)=NN2)cc1

Standard InChI:  InChI=1S/C25H21BrN4/c1-17-7-9-19(10-8-17)25-22(16-30(29-25)21-13-11-20(26)12-14-21)24-15-23(27-28-24)18-5-3-2-4-6-18/h2-14,16,24,28H,15H2,1H3

Standard InChI Key:  PHAXBCCFUKCRHF-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: 457.38

Molecular Weight (Monoisotopic): 456.0950

AlogP: 6.05

#Rotatable Bonds: 4

Polar Surface Area: 42.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.35

CX LogP: 6.59

CX LogD: 6.59

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -1.39

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