Methyl 2-((6-((2,6-diisopropylphenyl)amino)-6-oxohexyl)-thio)benzo[d]oxazole-7-carboxylate

ID: ALA4239138

Chembl Id: CHEMBL4239138

PubChem CID: 22666116

Max Phase: Preclinical

Molecular Formula: C27H34N2O4S

Molecular Weight: 482.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cccc2nc(SCCCCCC(=O)Nc3c(C(C)C)cccc3C(C)C)oc12

Standard InChI:  InChI=1S/C27H34N2O4S/c1-17(2)19-11-9-12-20(18(3)4)24(19)29-23(30)15-7-6-8-16-34-27-28-22-14-10-13-21(25(22)33-27)26(31)32-5/h9-14,17-18H,6-8,15-16H2,1-5H3,(H,29,30)

Standard InChI Key:  CJTAIFZWIDBUSF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4239138

   Methyl 2-[6-[2,6-di(propan-2-yl)anilino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate

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

Calculated Properties

Molecular Weight: 482.65

Molecular Weight (Monoisotopic): 482.2239

AlogP: 7.15

#Rotatable Bonds: 11

Polar Surface Area: 81.43

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.35

CX LogD: 7.35

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.18

Np Likeness Score: -0.88

References

1. Shibuya K, Kawamine K, Miura T, Ozaki C, Edano T, Mizuno K, Yoshinaka Y, Tsunenari Y..  (2018)  Design, synthesis and pharmacology of aortic-selective acyl-CoA: Cholesterol O-acyltransferase (ACAT/SOAT) inhibitors.,  26  (14): [PMID:29945757] [10.1016/j.bmc.2018.06.024]

Source

Source(1):

• Scientific Literature