ID: ALA3416396

Max Phase: Preclinical

Molecular Formula: C27H23BrN4O

Molecular Weight: 499.41

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H23BrN4O/c1-18-8-10-21(11-9-18)27-24(17-31(30-27)23-14-12-22(28)13-15-23)26-16-25(29-32(26)19(2)33)20-6-4-3-5-7-20/h3-15,17,26H,16H2,1-2H3

Standard InChI Key:  HBOBPPBPOCYUIH-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: 499.41

Molecular Weight (Monoisotopic): 498.1055

AlogP: 6.31

#Rotatable Bonds: 4

Polar Surface Area: 50.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.54

CX LogP: 6.30

CX LogD: 6.30

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -1.54

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