ID: ALA3416395

Max Phase: Preclinical

Molecular Formula: C28H26N4O

Molecular Weight: 434.54

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C28H26N4O/c1-19-9-13-23(14-10-19)28-25(18-31(30-28)24-15-11-20(2)12-16-24)27-17-26(29-32(27)21(3)33)22-7-5-4-6-8-22/h4-16,18,27H,17H2,1-3H3

Standard InChI Key:  ZHNIRXUBWZXWBH-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: 434.54

Molecular Weight (Monoisotopic): 434.2107

AlogP: 5.85

#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: 1.73

CX LogP: 6.05

CX LogD: 6.05

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -1.42

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