ID: ALA2114968
Chembl Id: CHEMBL2114968
PubChem CID: 9972949
Max Phase: Preclinical
Molecular Formula: C21H30O2
Molecular Weight: 314.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC1=C(C(C)C)/C(=C/C(C)=C\C=C\C(C)=C\C(=O)O)CCC1
Standard InChI: InChI=1S/C21H30O2/c1-6-18-11-8-12-19(21(18)15(2)3)13-16(4)9-7-10-17(5)14-20(22)23/h7,9-10,13-15H,6,8,11-12H2,1-5H3,(H,22,23)/b10-7+,16-9-,17-14+,19-13+
Standard InChI Key: OZUIXDDSOLQKNK-OPNVAXOVSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 314.47 | Molecular Weight (Monoisotopic): 314.2246 | AlogP: 5.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.56 | CX Basic pKa: ┄ | CX LogP: 5.40 | CX LogD: 2.64 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.48 | Np Likeness Score: 1.51 |
| 1. Muccio DD, Brouillette WJ, Alam M, Vaezi MF, Sani BP, Venepally P, Reddy L, Li E, Norris AW, Simpson-Herren L, Hill DL.. (1996) Conformationally defined 6-s-trans-retinoic acid analogs. 3. Structure-activity relationships for nuclear receptor binding, transcriptional activity, and cancer chemopreventive activity., 39 (19): [PMID:8809153] [10.1021/jm9603126] |
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