ID: ALA269199
Chembl Id: CHEMBL269199
PubChem CID: 14058243
Max Phase: Preclinical
Molecular Formula: C23H33NO3
Molecular Weight: 371.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNC(=O)/C(C(=O)O)=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
Standard InChI: InChI=1S/C23H33NO3/c1-7-24-21(25)20(22(26)27)18(4)11-8-10-16(2)13-14-19-17(3)12-9-15-23(19,5)6/h8,10-11,13-14H,7,9,12,15H2,1-6H3,(H,24,25)(H,26,27)/b11-8+,14-13+,16-10+,20-18-
Standard InChI Key: BOPGZYTZIJQPIR-PKBUNJFLSA-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: 371.52 | Molecular Weight (Monoisotopic): 371.2460 | AlogP: 5.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.21 | CX Basic pKa: ┄ | CX LogP: 4.38 | CX LogD: 1.35 |
| Aromatic Rings: ┄ | Heavy Atoms: 27 | QED Weighted: 0.28 | Np Likeness Score: 1.47 |
| 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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