ID: ALA5091946

Max Phase: Preclinical

Molecular Formula: C31H33ClN6

Molecular Weight: 525.10

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1ccc(NCCCn2ccnc2)cc1CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C31H33ClN6/c32-29-10-7-26(8-11-29)31(25-5-2-1-3-6-25)38-19-17-36(18-20-38)23-28-21-30(12-9-27(28)22-33)35-13-4-15-37-16-14-34-24-37/h1-3,5-12,14,16,21,24,31,35H,4,13,15,17-20,23H2

Standard InChI Key:  SYPOLENRDNDFLP-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: 525.10

Molecular Weight (Monoisotopic): 524.2455

AlogP: 5.82

#Rotatable Bonds: 10

Polar Surface Area: 60.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.13

CX LogP: 5.17

CX LogD: 4.98

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -1.83

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