ID: ALA5079063

Max Phase: Preclinical

Molecular Formula: C31H35F5N4

Molecular Weight: 558.64

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCCN(c2ccc(C(F)(F)F)c(CN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2)CC1

Standard InChI:  InChI=1S/C31H35F5N4/c1-37-13-2-14-39(18-15-37)28-11-12-29(31(34,35)36)25(21-28)22-38-16-19-40(20-17-38)30(23-3-7-26(32)8-4-23)24-5-9-27(33)10-6-24/h3-12,21,30H,2,13-20,22H2,1H3

Standard InChI Key:  ZJLQUNNOYDLJNE-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: 558.64

Molecular Weight (Monoisotopic): 558.2782

AlogP: 6.03

#Rotatable Bonds: 6

Polar Surface Area: 12.96

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.81

CX LogP: 6.45

CX LogD: 4.92

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.34

Np Likeness Score: -1.39

References

1. Wang Y, Li J, Tan J, Yang B, Quan Y, Peng Z, Li Y, Li Z..  (2022)  Design, Synthesis, and Biological Evaluation of 2-((4-Bisarylmethyl-piperazin-1-yl)methyl)benzonitrile Derivatives as HCV Entry Inhibitors.,  65  (3.0): [PMID:35050619] [10.1021/acs.jmedchem.1c01637]

Source

Source(1):

• Scientific Literature