ID: ALA558455

Max Phase: Preclinical

Molecular Formula: C19H31N3O3S

Molecular Weight: 381.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c2c(c(NC(=O)C(C)(C)C)c(C)c1NS(C)(=O)=O)N(C(C)C)CC2

Standard InChI:  InChI=1S/C19H31N3O3S/c1-11(2)22-10-9-14-12(3)15(21-26(8,24)25)13(4)16(17(14)22)20-18(23)19(5,6)7/h11,21H,9-10H2,1-8H3,(H,20,23)

Standard InChI Key:  NELINRKCEJHCEZ-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: 381.54

Molecular Weight (Monoisotopic): 381.2086

AlogP: 3.43

#Rotatable Bonds: 4

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: 12.13

CX Basic pKa: 4.17

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.84

Np Likeness Score: -0.91

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