ID: ALA5094177

Max Phase: Preclinical

Molecular Formula: C32H41ClN6

Molecular Weight: 545.18

Molecule Type: Unknown

Representations

Canonical SMILES:  CNCCN(C)CCN(C)c1ccc(C#N)c(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1

Standard InChI:  InChI=1S/C32H41ClN6/c1-35-15-16-36(2)17-18-37(3)31-14-11-28(24-34)29(23-31)25-38-19-21-39(22-20-38)32(26-7-5-4-6-8-26)27-9-12-30(33)13-10-27/h4-14,23,32,35H,15-22,25H2,1-3H3

Standard InChI Key:  YXCOXFSHDABJOM-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: 545.18

Molecular Weight (Monoisotopic): 544.3081

AlogP: 4.71

#Rotatable Bonds: 12

Polar Surface Area: 48.78

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.94

CX LogP: 5.49

CX LogD: 2.88

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.36

Np Likeness Score: -1.44

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