ID: ALA1765589
Chembl Id: CHEMBL1765589
PubChem CID: 21593720
Max Phase: Preclinical
Molecular Formula: C20H28O
Molecular Weight: 284.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=CCCC(C)(C)C1/C=C/C(C)=C\C=C\C(C)=C\C=O
Standard InChI: InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-13,15,19H,7,14H2,1-5H3/b9-6+,12-11+,16-8-,17-13+
Standard InChI Key: OAZOGFWMSSCNFS-MKOSUFFBSA-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: 284.44 | Molecular Weight (Monoisotopic): 284.2140 | AlogP: 5.57 | #Rotatable Bonds: 5 |
| 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: 4.90 | CX LogD: 4.90 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.28 | Np Likeness Score: 2.63 |
| 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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