ID: ALA1765585
Chembl Id: CHEMBL1765585
PubChem CID: 52937277
Max Phase: Preclinical
Molecular Formula: C22H30O
Molecular Weight: 310.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C(/C=C/C(C)=C\C=C\C(=C\C=O)C2CC2)C(C)(C)CCC1
Standard InChI: InChI=1S/C22H30O/c1-17(7-5-9-19(14-16-23)20-11-12-20)10-13-21-18(2)8-6-15-22(21,3)4/h5,7,9-10,13-14,16,20H,6,8,11-12,15H2,1-4H3/b9-5+,13-10+,17-7-,19-14-
Standard InChI Key: XWXWDDUBCPVANR-WPSWIXLESA-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: 310.48 | Molecular Weight (Monoisotopic): 310.2297 | AlogP: 6.11 | #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: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.33 | Np Likeness Score: 2.32 |
| 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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