ID: ALA5081228

Max Phase: Preclinical

Molecular Formula: C31H36ClN5

Molecular Weight: 514.12

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCCN(c2ccc(C#N)c(CN3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c2)CC1

Standard InChI:  InChI=1S/C31H36ClN5/c1-34-14-5-15-36(19-16-34)30-13-10-27(23-33)28(22-30)24-35-17-20-37(21-18-35)31(25-6-3-2-4-7-25)26-8-11-29(32)12-9-26/h2-4,6-13,22,31H,5,14-21,24H2,1H3/t31-/m0/s1

Standard InChI Key:  SMHJTFBKCKZDSO-HKBQPEDESA-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: 514.12

Molecular Weight (Monoisotopic): 513.2659

AlogP: 5.26

#Rotatable Bonds: 6

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: 8.76

CX LogP: 5.75

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.45

Np Likeness Score: -1.63

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