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

ID: ALA4744967

Chembl Id: CHEMBL4744967

PubChem CID: 162648520

Max Phase: Preclinical

Molecular Formula: C23H24N2O4

Molecular Weight: 392.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(C(=O)c2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3n2C)c1

Standard InChI:  InChI=1S/C23H24N2O4/c1-14-4-3-5-16(12-14)21(26)22-24-19-13-18(10-11-20(19)25(22)2)29-17-8-6-15(7-9-17)23(27)28/h3-5,10-13,15,17H,6-9H2,1-2H3,(H,27,28)/t15-,17+

Standard InChI Key:  QPGPIBXTAWHQBW-WOVMCDHWSA-N

Alternative Forms

1. Parent:

   

   ALA4744967

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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: 392.46

Molecular Weight (Monoisotopic): 392.1736

AlogP: 4.13

#Rotatable Bonds: 5

Polar Surface Area: 81.42

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.25

CX Basic pKa: 3.13

CX LogP: 4.42

CX LogD: 1.66

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: -0.74

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