ID: ALA561135

Max Phase: Preclinical

Molecular Formula: C20H34ClN3O3S

Molecular Weight: 395.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN1CCCc2c(C)c(NS(C)(=O)=O)c(C)c(NC(=O)C(C)(C)C)c21.Cl

Standard InChI:  InChI=1S/C20H33N3O3S.ClH/c1-8-11-23-12-9-10-15-13(2)16(22-27(7,25)26)14(3)17(18(15)23)21-19(24)20(4,5)6;/h22H,8-12H2,1-7H3,(H,21,24);1H

Standard InChI Key:  ZVEHIMBXLCCOSW-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: 395.57

Molecular Weight (Monoisotopic): 395.2243

AlogP: 3.82

#Rotatable Bonds: 5

Polar Surface Area: 78.51

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.16

CX Basic pKa: 5.20

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.79

Np Likeness Score: -1.00

References

1. Shoji Y, Takahashi K, Ohta M, Kasai M, Kunishiro K, Kanda M, Yogai S, Takeuchi Y, Shirahase H..  (2009)  Novel indoline-based acyl-CoA: cholesterol acyltransferase inhibitor: Effects of introducing a methanesulfonamide group on physicochemical properties and biological activities.,  17  (16): [PMID:19608421] [10.1016/j.bmc.2009.06.047]

Source

Source(1):

• Scientific Literature