ID: ALA3770586

Max Phase: Preclinical

Molecular Formula: C27H40ClN3O4

Molecular Weight: 506.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCOCCOCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C27H40ClN3O4/c28-26-8-6-25(7-9-26)27(24-4-2-1-3-5-24)31-13-11-30(12-14-31)15-17-33-19-21-35-23-22-34-20-18-32-16-10-29/h1-9,27H,10-23,29H2

Standard InChI Key:  UDJCGMDVNWTYJW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 506.09

Molecular Weight (Monoisotopic): 505.2707

AlogP: 3.07

#Rotatable Bonds: 17

Polar Surface Area: 69.42

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.45

CX LogP: 3.17

CX LogD: 0.83

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -0.94

References

1. He S, Xiao J, Dulcey AE, Lin B, Rolt A, Hu Z, Hu X, Wang AQ, Xu X, Southall N, Ferrer M, Zheng W, Liang TJ, Marugan JJ..  (2016)  Discovery, Optimization, and Characterization of Novel Chlorcyclizine Derivatives for the Treatment of Hepatitis C Virus Infection.,  59  (3): [PMID:26599718] [10.1021/acs.jmedchem.5b00752]

Source

Source(1):

• Scientific Literature