ID: ALA3780602
Chembl Id: CHEMBL3780602
PubChem CID: 122471062
Max Phase: Preclinical
Molecular Formula: C16H22O2
Molecular Weight: 246.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1C(=O)C[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@@H]21
Standard InChI: InChI=1S/C16H22O2/c1-10-5-4-8-16(3)15(18-16)13-9-14(17)11(2)12(13)7-6-10/h5,12-13,15H,2,4,6-9H2,1,3H3/b10-5+/t12-,13-,15-,16+/m0/s1
Standard InChI Key: UIMHJAOZYISGTJ-GUFJNQJFSA-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: 246.35 | Molecular Weight (Monoisotopic): 246.1620 | AlogP: 3.43 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 29.60 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.37 | Np Likeness Score: 3.55 |
| 1. Baldwin AG, Brough D, Freeman S.. (2016) Inhibiting the Inflammasome: A Chemical Perspective., 59 (5): [PMID:26422006] [10.1021/acs.jmedchem.5b01091] |
Source(1):
