ID: ALA5081997

Max Phase: Preclinical

Molecular Formula: C33H43ClN6

Molecular Weight: 559.20

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C33H43ClN6/c1-36(2)16-17-37(3)18-19-38(4)32-15-12-29(25-35)30(24-32)26-39-20-22-40(23-21-39)33(27-8-6-5-7-9-27)28-10-13-31(34)14-11-28/h5-15,24,33H,16-23,26H2,1-4H3

Standard InChI Key:  ZIQOUABJQONWKQ-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: 559.20

Molecular Weight (Monoisotopic): 558.3238

AlogP: 5.05

#Rotatable Bonds: 12

Polar Surface Area: 39.99

Molecular Species: BASE

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.89

CX LogP: 5.88

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.31

Np Likeness Score: -1.51

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