ID: ALA1765586
Chembl Id: CHEMBL1765586
PubChem CID: 52937278
Max Phase: Preclinical
Molecular Formula: C22H32O
Molecular Weight: 312.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C(/C=C/C(C)=C\C=C\C(=C\C=O)C(C)C)C(C)(C)CCC1
Standard InChI: InChI=1S/C22H32O/c1-17(2)20(14-16-23)11-7-9-18(3)12-13-21-19(4)10-8-15-22(21,5)6/h7,9,11-14,16-17H,8,10,15H2,1-6H3/b11-7+,13-12+,18-9-,20-14-
Standard InChI Key: CVPWPPJZXQFTDS-QTGBNZISSA-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: 312.50 | Molecular Weight (Monoisotopic): 312.2453 | AlogP: 6.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.59 | CX LogD: 5.59 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.32 | Np Likeness Score: 2.36 |
| 1. deGrip WJ, Bovee-Geurts PH, Wang Y, Verhoeven MA, Lugtenburg J.. (2011) Cyclopropyl and isopropyl derivatives of 11-cis and 9-cis retinals at C-9 and C-13: subtle steric differences with major effects on ligand efficacy in rhodopsin., 74 (3): [PMID:21309593] [10.1021/np100744v] |
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