ID: ALA4587380

Max Phase: Preclinical

Molecular Formula: C28H26N4O

Molecular Weight: 434.54

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(=O)N1N=C(c2ccccc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1

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

Standard InChI Key:  KGLIVBRXGXNYCS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

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: 5.94

#Rotatable Bonds: 5

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: 1.78

CX LogP: 6.23

CX LogD: 6.23

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -1.52

References

1. Bekhit AA, El-Agroudy E, Helmy A, Ibrahim TM, Shavandi A, Bekhit AEA..  (2018)  Leishmania treatment and prevention: Natural and synthesized drugs.,  160  [PMID:30342363] [10.1016/j.ejmech.2018.10.022]

2. Nehra B, Rulhania S, Jaswal S, Kumar B, Singh G, Monga V..  (2020)  Recent advancements in the development of bioactive pyrazoline derivatives.,  205  [PMID:32795767] [10.1016/j.ejmech.2020.112666]

Source

Source(1):

• Scientific Literature