ID: ALA122823
Chembl Id: CHEMBL122823
PubChem CID: 10707357
Max Phase: Preclinical
Molecular Formula: C18H24O2
Molecular Weight: 272.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C(C)/C(=C/C(C)=C/C=C/C(C)=C/C(=O)O)CCC1
Standard InChI: InChI=1S/C18H24O2/c1-13(7-5-8-14(2)12-18(19)20)11-17-10-6-9-15(3)16(17)4/h5,7-8,11-12H,6,9-10H2,1-4H3,(H,19,20)/b8-5+,13-7+,14-12+,17-11+
Standard InChI Key: RPQYCEYLWVFLBS-FUJBVNLPSA-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: 272.39 | Molecular Weight (Monoisotopic): 272.1776 | AlogP: 4.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.56 | CX Basic pKa: ┄ | CX LogP: 4.23 | CX LogD: 1.47 |
| Aromatic Rings: ┄ | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: 1.58 |
| 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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