ID: ALA312805
Chembl Id: CHEMBL312805
PubChem CID: 44460389
Max Phase: Preclinical
Molecular Formula: C20H25NO3
Molecular Weight: 327.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCc1ccc(C(=O)Nc2ccc(O)c(O)c2)cc1
Standard InChI: InChI=1S/C20H25NO3/c1-2-3-4-5-6-7-15-8-10-16(11-9-15)20(24)21-17-12-13-18(22)19(23)14-17/h8-14,22-23H,2-7H2,1H3,(H,21,24)
Standard InChI Key: VOYIIKKVWWJNSH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 327.42 | Molecular Weight (Monoisotopic): 327.1834 | AlogP: 4.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.12 | CX Basic pKa: ┄ | CX LogP: 5.64 | CX LogD: 5.63 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.37 | Np Likeness Score: -0.32 |
| 1. Simpson J, Forrester R, Tisdale MJ, Billington DC, Rathbone DL.. (2003) Effect of catechol derivatives on cell growth and lipoxygenase activity., 13 (15): [PMID:12852938] [10.1016/s0960-894x(03)00528-6] |
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