(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

Alternative Forms

  1. Parent:

    ALA3753683

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Associated Targets(Human)

CCR2 Tchem C-C chemokine receptor type 2 (5628 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 244.33Molecular Weight (Monoisotopic): 244.1463AlogP: 3.76#Rotatable Bonds: 2
Polar 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: 1.92
Aromatic 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]

Source