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

ID: ALA4800541

PubChem CID: 162676672

Max Phase: Preclinical

Molecular Formula: C23H23F3N2O3

Molecular Weight: 432.44

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1c(Cc2cccc(C(F)(F)F)c2)nc2cc(O[C@H]3CC[C@@H](C(=O)O)CC3)ccc21

Standard InChI:  InChI=1S/C23H23F3N2O3/c1-28-20-10-9-18(31-17-7-5-15(6-8-17)22(29)30)13-19(20)27-21(28)12-14-3-2-4-16(11-14)23(24,25)26/h2-4,9-11,13,15,17H,5-8,12H2,1H3,(H,29,30)/t15-,17+

Standard InChI Key:  YBVNZHBGFAPTHG-WOVMCDHWSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4800541

    ---

Associated Targets(Human)

ACSL1 Tchem Long-chain-fatty-acid--CoA ligase 1 (40 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Acsl1 Long-chain-fatty-acid--CoA ligase 1 (30 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Biocomponents

Calculated Properties

Molecular Weight: 432.44Molecular Weight (Monoisotopic): 432.1661AlogP: 5.21#Rotatable Bonds: 5
Polar Surface Area: 64.35Molecular Species: ACIDHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.20CX Basic pKa: 5.96CX LogP: 3.73CX LogD: 2.40
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.60Np Likeness Score: -0.99

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