ID: ALA551410

Max Phase: Preclinical

Molecular Formula: C19H31N3O4S

Molecular Weight: 397.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCN1CCc2c(C)c(NS(C)(=O)=O)c(C)c(NC(=O)C(C)(C)C)c21

Standard InChI:  InChI=1S/C19H31N3O4S/c1-12-14-8-9-22(10-11-26-6)17(14)16(20-18(23)19(3,4)5)13(2)15(12)21-27(7,24)25/h21H,8-11H2,1-7H3,(H,20,23)

Standard InChI Key:  CMFVHXWONLKWQY-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: 397.54

Molecular Weight (Monoisotopic): 397.2035

AlogP: 2.67

#Rotatable Bonds: 6

Polar Surface Area: 87.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.13

CX Basic pKa: 2.20

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.77

Np Likeness Score: -1.05

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