ID: ALA3423235

Max Phase: Preclinical

Molecular Formula: C22H18ClN3

Molecular Weight: 359.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C22H18ClN3/c23-19-11-13-20(14-12-19)24-15-18-16-26(21-9-5-2-6-10-21)25-22(18)17-7-3-1-4-8-17/h1-14,16,24H,15H2

Standard InChI Key:  RWQRAUROYIONSV-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: 359.86

Molecular Weight (Monoisotopic): 359.1189

AlogP: 5.80

#Rotatable Bonds: 5

Polar Surface Area: 29.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.46

CX LogP: 5.89

CX LogD: 5.89

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -1.86

References

1. Fioravanti R, Desideri N, Biava M, Droghini P, Atzori EM, Ibba C, Collu G, Sanna G, Delogu I, Loddo R..  (2015)  N-((1,3-Diphenyl-1H-pyrazol-4-yl)methyl)anilines: A novel class of anti-RSV agents.,  25  (11): [PMID:25913116] [10.1016/j.bmcl.2015.04.006]

Source

Source(1):

• Scientific Literature