| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3753683
Max Phase: Preclinical
Molecular Formula: C16H20O2
Molecular Weight: 244.33
Molecule Type: Small molecule
Associated Items:
Representations
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)
CCR2 Tchem C-C chemokine receptor type 2 (5628 Activities)
Molecule Features
| 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 |
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 |
|---|
Properties
| Molecular Weight: 244.33 | Molecular Weight (Monoisotopic): 244.1463 | AlogP: 3.76 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.78 | CX Basic pKa: | CX LogP: 4.49 | CX LogD: 1.92 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np 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
Source(1):