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(S)-6-(3,4-dimethylphenyl)-6-methylcyclohex-1-enecarboxylic acid ID: ALA3753683
Chembl Id: CHEMBL3753683
PubChem CID: 127028591
Max Phase: Preclinical
Molecular Formula: C16H20O2
Molecular Weight: 244.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc([C@]2(C)CCCC=C2C(=O)O)cc1C
Standard InChI: InChI=1S/C16H20O2/c1-11-7-8-13(10-12(11)2)16(3)9-5-4-6-14(16)15(17)18/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)/t16-/m0/s1
Standard InChI Key: LQNFBDBDXTXPDV-INIZCTEOSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 244.33Molecular Weight (Monoisotopic): 244.1463AlogP: 3.76#Rotatable Bonds: 2Polar Surface Area: 37.30Molecular Species: ACIDHBA: 1HBD: 1#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.78CX Basic pKa: ┄CX LogP: 4.49CX LogD: 1.92Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.86Np Likeness Score: 0.81
References 1. Brown GD, Shi Q, Delucca GV, Batt DG, Galella MA, Cvijic ME, Liu RQ, Qiu F, Zhao Q, Barrish JC, Carter PH.. (2016) Discovery and synthesis of cyclohexenyl derivatives as modulators of CC chemokine receptor 2 activity., 26 (2): [PMID:26631321 ] [10.1016/j.bmcl.2015.11.051 ]