ID: ALA3423236

Max Phase: Preclinical

Molecular Formula: C23H17ClF3N3

Molecular Weight: 427.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC(F)(F)c1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C23H17ClF3N3/c24-19-10-12-20(13-11-19)28-14-17-15-30(21-4-2-1-3-5-21)29-22(17)16-6-8-18(9-7-16)23(25,26)27/h1-13,15,28H,14H2

Standard InChI Key:  OZLVTOMCLJZXFW-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: 427.86

Molecular Weight (Monoisotopic): 427.1063

AlogP: 6.82

#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: 6.77

CX LogD: 6.77

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -1.95

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