ID: ALA1952260
Chembl Id: CHEMBL1952260
PubChem CID: 10610326
Max Phase: Preclinical
Molecular Formula: C17H24O
Molecular Weight: 244.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C(/C=C/C(C)=C\C=C\C=O)C(C)(C)CCC1
Standard InChI: InChI=1S/C17H24O/c1-14(8-5-6-13-18)10-11-16-15(2)9-7-12-17(16,3)4/h5-6,8,10-11,13H,7,9,12H2,1-4H3/b6-5+,11-10+,14-8-
Standard InChI Key: KVUQHDFCCNKQPV-DGMOQWLZSA-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: 244.38 | Molecular Weight (Monoisotopic): 244.1827 | AlogP: 4.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.40 | Np Likeness Score: 2.60 |
| 1. Kono M, Crouch RK.. (2011) Probing human red cone opsin activity with retinal analogues., 74 (3): [PMID:21314100] [10.1021/np100749j] |
Source(1):
