| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA273433
Max Phase: Preclinical
Molecular Formula: C21H28O4
Molecular Weight: 344.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C(C(=O)O)C(=O)O
Standard InChI: InChI=1S/C21H28O4/c1-14(8-6-9-16(3)18(19(22)23)20(24)25)11-12-17-15(2)10-7-13-21(17,4)5/h6,8-9,11-12H,7,10,13H2,1-5H3,(H,22,23)(H,24,25)/b9-6+,12-11+,14-8+
Standard InChI Key: SASXDBISJSPVFB-LFBUJFGVSA-N
Associated Targets(non-human)
F9 (77 Activities)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 344.45 | Molecular Weight (Monoisotopic): 344.1988 | AlogP: 5.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.59 | CX Basic pKa: | CX LogP: 4.60 | CX LogD: -1.47 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.31 | Np Likeness Score: 1.86 |
References
| 1. Shealy YF, Krauth CA, Riordan JM, Sani BP.. (1988) Terminal bifunctional retinoids. Synthesis and evaluations related to cancer chemopreventive activity., 31 (6): [PMID:2836589] [10.1021/jm00401a011] |
Source
Source(1):