ID: ALA3752614
Chembl Id: CHEMBL3752614
PubChem CID: 127028589
Max Phase: Preclinical
Molecular Formula: C15H18O3
Molecular Weight: 246.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1[C@]1(C)CCCC=C1C(=O)O
Standard InChI: InChI=1S/C15H18O3/c1-15(10-6-5-8-12(15)14(16)17)11-7-3-4-9-13(11)18-2/h3-4,7-9H,5-6,10H2,1-2H3,(H,16,17)/t15-/m0/s1
Standard InChI Key: UQYUUBJYPXTSQH-HNNXBMFYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 246.31 | Molecular Weight (Monoisotopic): 246.1256 | AlogP: 3.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.33 | CX Basic pKa: ┄ | CX LogP: 3.30 | CX LogD: 0.36 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.89 | Np Likeness Score: 1.05 |
| 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] |
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