ID: ALA3416397

Max Phase: Preclinical

Molecular Formula: C26H20BrN5O3

Molecular Weight: 530.38

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H20BrN5O3/c1-17(33)31-25(15-24(28-31)18-5-3-2-4-6-18)23-16-30(21-13-9-20(27)10-14-21)29-26(23)19-7-11-22(12-8-19)32(34)35/h2-14,16,25H,15H2,1H3

Standard InChI Key:  RPDXEGVDQSVKNV-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: 530.38

Molecular Weight (Monoisotopic): 529.0750

AlogP: 5.91

#Rotatable Bonds: 5

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: 1.28

CX LogP: 5.73

CX LogD: 5.73

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: -1.66

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