ID: ALA5287639

Max Phase: Preclinical

Molecular Formula: C24H16Cl2N4O

Molecular Weight: 447.33

Representations

Canonical SMILES:  O=C(c1ccncc1)N1N=C(c2ccccc2Cl)CC1c1cc2ccccc2nc1Cl

Standard InChI:  InChI=1S/C24H16Cl2N4O/c25-19-7-3-2-6-17(19)21-14-22(30(29-21)24(31)15-9-11-27-12-10-15)18-13-16-5-1-4-8-20(16)28-23(18)26/h1-13,22H,14H2

Standard InChI Key:  FRDJGOYQYYMOES-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 447.33

Molecular Weight (Monoisotopic): 446.0701

AlogP: 5.93

#Rotatable Bonds: 3

Polar Surface Area: 58.45

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: 2.97

CX LogP: 5.12

CX LogD: 5.12

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -1.28

References

1. 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