ID: ALA14299
Chembl Id: CHEMBL14299
PubChem CID: 14058242
Max Phase: Preclinical
Molecular Formula: C25H37NO3
Molecular Weight: 399.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNC(=O)/C(C(=O)OCC)=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
Standard InChI: InChI=1S/C25H37NO3/c1-8-26-23(27)22(24(28)29-9-2)20(5)13-10-12-18(3)15-16-21-19(4)14-11-17-25(21,6)7/h10,12-13,15-16H,8-9,11,14,17H2,1-7H3,(H,26,27)/b13-10+,16-15+,18-12+,22-20-
Standard InChI Key: OIQAJKSLPRTAPI-WJVKEBIMSA-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: 399.58 | Molecular Weight (Monoisotopic): 399.2773 | AlogP: 5.59 | #Rotatable Bonds: 8 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.11 | CX LogD: 5.11 |
| Aromatic Rings: ┄ | Heavy Atoms: 29 | QED Weighted: 0.19 | Np Likeness Score: 1.20 |
| 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] |
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