ID: ALA5084859

Max Phase: Preclinical

Molecular Formula: C31H32F2N6

Molecular Weight: 526.64

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C31H32F2N6/c32-28-7-2-24(3-8-28)31(25-4-9-29(33)10-5-25)39-18-16-37(17-19-39)22-27-20-30(11-6-26(27)21-34)36-12-1-14-38-15-13-35-23-38/h2-11,13,15,20,23,31,36H,1,12,14,16-19,22H2

Standard InChI Key:  LUICLHKDYRIOID-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: 526.64

Molecular Weight (Monoisotopic): 526.2657

AlogP: 5.44

#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: 6.91

CX LogP: 4.85

CX LogD: 4.74

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -1.79

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