ID: ALA333032
Chembl Id: CHEMBL333032
PubChem CID: 10086191
Max Phase: Preclinical
Molecular Formula: C20H28O2
Molecular Weight: 300.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C/C(=O)O)CCC1
Standard InChI: InChI=1S/C20H28O2/c1-14(2)20-17(5)10-7-11-18(20)12-15(3)8-6-9-16(4)13-19(21)22/h6,8-9,12-14H,7,10-11H2,1-5H3,(H,21,22)/b9-6+,15-8+,16-13+,18-12+
Standard InChI Key: BYHSFJNWVLBCIM-YTYRTVNFSA-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: 300.44 | Molecular Weight (Monoisotopic): 300.2089 | AlogP: 5.60 | #Rotatable Bonds: 5 |
| 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: 4.96 | CX LogD: 2.20 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: 1.52 |
| 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] |
| 2. Vaezi MF, Alam M, Sani BP, Rogers TS, Simpson-Herren L, Wille JJ, Hill DL, Doran TI, Brouillette WJ, Muccio DD.. (1994) A conformationally defined 6-s-trans-retinoic acid isomer: synthesis, chemopreventive activity, and toxicity., 37 (26): [PMID:7799400] [10.1021/jm00052a009] |
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