ID: ALA478015

Max Phase: Preclinical

Molecular Formula: C24H41N3O

Molecular Weight: 387.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCN1CCc2c(C)c(CN)c(C)c(NC(=O)C(C)(C)C)c21

Standard InChI:  InChI=1S/C24H41N3O/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-25)18(3)21(22(19)27)26-23(28)24(4,5)6/h7-16,25H2,1-6H3,(H,26,28)

Standard InChI Key:  PWXXQEOPDLLFCY-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: 387.61

Molecular Weight (Monoisotopic): 387.3250

AlogP: 5.47

#Rotatable Bonds: 9

Polar Surface Area: 58.36

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.07

CX LogP: 6.41

CX LogD: 4.75

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -0.40

References

1. Takahashi K, Kasai M, Ohta M, Shoji Y, Kunishiro K, Kanda M, Kurahashi K, Shirahase H..  (2008)  Novel indoline-based acyl-CoA:cholesterol acyltransferase inhibitor with antiperoxidative activity: improvement of physicochemical properties and biological activities by introduction of carboxylic acid.,  51  (15): [PMID:18620381] [10.1021/jm800248r]

Source

Source(1):

• Scientific Literature