(1s,4s)-4-[1-methyl-2-(3-methylphenoxy)benzimidazol-5-yl]oxycyclohexanecarboxylic acid

ID: ALA4746709

Chembl Id: CHEMBL4746709

PubChem CID: 162648483

Max Phase: Preclinical

Molecular Formula: C22H24N2O4

Molecular Weight: 380.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(Oc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3n2C)c1

Standard InChI:  InChI=1S/C22H24N2O4/c1-14-4-3-5-17(12-14)28-22-23-19-13-18(10-11-20(19)24(22)2)27-16-8-6-15(7-9-16)21(25)26/h3-5,10-13,15-16H,6-9H2,1-2H3,(H,25,26)/t15-,16+

Standard InChI Key:  WIAGBRRNCAKUFF-IYBDPMFKSA-N

Alternative Forms

1. Parent:

   

   ALA4746709

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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: 380.44

Molecular Weight (Monoisotopic): 380.1736

AlogP: 4.70

#Rotatable Bonds: 5

Polar Surface Area: 73.58

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.23

CX Basic pKa: 2.79

CX LogP: 4.80

CX LogD: 2.01

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -0.70

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