Cis-4-(9-oxoxanthen-2-yl)oxycyclohexanecarboxylic acid

ID: ALA4761388

Chembl Id: CHEMBL4761388

Max Phase: Preclinical

Molecular Formula: C20H18O5

Molecular Weight: 338.36

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2oc2ccc(O[C@H]3CC[C@@H](C(=O)O)CC3)cc12

Standard InChI:  InChI=1S/C20H18O5/c21-19-15-3-1-2-4-17(15)25-18-10-9-14(11-16(18)19)24-13-7-5-12(6-8-13)20(22)23/h1-4,9-13H,5-8H2,(H,22,23)/t12-,13+

Standard InChI Key:  NEAPRUOOAMACBC-BETUJISGSA-N

Alternative Forms

  1. Parent:

    ALA4761388

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Associated Targets(Human)

ACSL6 Tbio Long-chain-fatty-acid--CoA ligase 6 (10 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ACSL4 Tbio Long-chain-fatty-acid--CoA ligase 4 (10 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ACSL5 Tchem Long-chain-fatty-acid--CoA ligase 5 (181 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ACSL3 Tbio Fatty acid CoA ligase Acsl3 (10 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ACSL1 Tchem Long-chain-fatty-acid--CoA ligase 1 (40 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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 338.36Molecular Weight (Monoisotopic): 338.1154AlogP: 3.97#Rotatable Bonds: 3
Polar Surface Area: 76.74Molecular Species: ACIDHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.77CX Basic pKa: CX LogP: 3.82CX LogD: 0.55
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.73Np Likeness Score: 0.22

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