2-((6-((2,6-Diisopropylphenyl)amino)-6-oxohexyl)thio)-benzo[d]oxazole-4-carboxylic acid

ID: ALA4243357

Chembl Id: CHEMBL4243357

PubChem CID: 22666093

Max Phase: Preclinical

Molecular Formula: C26H32N2O4S

Molecular Weight: 468.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2c(C(=O)O)cccc2o1

Standard InChI:  InChI=1S/C26H32N2O4S/c1-16(2)18-10-8-11-19(17(3)4)23(18)27-22(29)14-6-5-7-15-33-26-28-24-20(25(30)31)12-9-13-21(24)32-26/h8-13,16-17H,5-7,14-15H2,1-4H3,(H,27,29)(H,30,31)

Standard InChI Key:  RLRNFDCWHDITAS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4243357

   2-[6-[2,6-Di(propan-2-yl)anilino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-4-carboxylic acid

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: 468.62

Molecular Weight (Monoisotopic): 468.2083

AlogP: 7.06

#Rotatable Bonds: 11

Polar Surface Area: 92.43

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.44

CX Basic pKa: ┄

CX LogP: 7.00

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.23

Np Likeness Score: -0.75

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