ID: ALA5093188

Max Phase: Preclinical

Molecular Formula: C30H36ClN5

Molecular Weight: 502.11

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCN(C)c1ccc(C#N)c(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1

Standard InChI:  InChI=1S/C30H36ClN5/c1-33(2)15-16-34(3)29-14-11-26(22-32)27(21-29)23-35-17-19-36(20-18-35)30(24-7-5-4-6-8-24)25-9-12-28(31)13-10-25/h4-14,21,30H,15-20,23H2,1-3H3/t30-/m1/s1

Standard InChI Key:  JIVUWMJTYLABHA-SSEXGKCCSA-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: 502.11

Molecular Weight (Monoisotopic): 501.2659

AlogP: 5.12

#Rotatable Bonds: 9

Polar Surface Area: 36.75

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.87

CX LogP: 5.86

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -1.61

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