(1s,4s)-4-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]cyclohexanecarboxylic acid

ID: ALA4800499

Chembl Id: CHEMBL4800499

PubChem CID: 162676481

Max Phase: Preclinical

Molecular Formula: C20H19NO4

Molecular Weight: 337.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)[C@H]1CC[C@@H](Oc2ccc3oc(-c4ccccc4)nc3c2)CC1

Standard InChI:  InChI=1S/C20H19NO4/c22-20(23)14-6-8-15(9-7-14)24-16-10-11-18-17(12-16)21-19(25-18)13-4-2-1-3-5-13/h1-5,10-12,14-15H,6-9H2,(H,22,23)/t14-,15+

Standard InChI Key:  OYEJVOBDQRAKHY-GASCZTMLSA-N

Alternative Forms

1. Parent:

   

   ALA4800499

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 337.38

Molecular Weight (Monoisotopic): 337.1314

AlogP: 4.52

#Rotatable Bonds: 4

Polar Surface Area: 72.56

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.13

CX Basic pKa: 0.58

CX LogP: 4.21

CX LogD: 1.13

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: -0.64

References

1. Hayashi K,Kondo N,Omori N,Yoshimoto R,Hato M,Shigaki S,Nagasawa A,Ito M,Okuno T.  (2021)  Discovery of a benzimidazole series as the first highly potent and selective ACSL1 inhibitors.,  33  [PMID:33285268] [10.1016/j.bmcl.2020.127722]

Source

Source(1):

• Scientific Literature