ID: ALA563699

Max Phase: Preclinical

Molecular Formula: C20H31N3O3S

Molecular Weight: 393.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(NS(C)(=O)=O)c(C)c2ccn(CC(C)C)c2c1NC(=O)C(C)(C)C

Standard InChI:  InChI=1S/C20H31N3O3S/c1-12(2)11-23-10-9-15-13(3)16(22-27(8,25)26)14(4)17(18(15)23)21-19(24)20(5,6)7/h9-10,12,22H,11H2,1-8H3,(H,21,24)

Standard InChI Key:  JZIHZGUQHBMYSY-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: 393.55

Molecular Weight (Monoisotopic): 393.2086

AlogP: 4.27

#Rotatable Bonds: 5

Polar Surface Area: 80.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.43

CX Basic pKa:

CX LogP: 3.98

CX LogD: 3.97

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.80

Np Likeness Score: -1.01

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