ID: ALA1743215
Chembl Id: CHEMBL1743215
PubChem CID: 52204070
Max Phase: Preclinical
Molecular Formula: C20H32O2
Molecular Weight: 304.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\CCCCC(=O)O
Standard InChI: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-15H,2-5,8,11,16-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,15-14+
Standard InChI Key: DWPVTYBWOACIHU-GQOOYULLSA-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: 304.47 | Molecular Weight (Monoisotopic): 304.2402 | AlogP: 6.22 | #Rotatable Bonds: 14 |
| 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: 4.82 | CX Basic pKa: ┄ | CX LogP: 6.59 | CX LogD: 4.05 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.23 | Np Likeness Score: 1.42 |
| 1. (2008) Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, |
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