ID: ALA2011793
Chembl Id: CHEMBL2011793
PubChem CID: 4131996
Max Phase: Preclinical
Molecular Formula: C20H17ClO5
Molecular Weight: 372.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1ccc(-c2oc3c(Cl)cc(CC(=O)O)cc3c(=O)c2O)cc1
Standard InChI: InChI=1S/C20H17ClO5/c1-10(2)12-3-5-13(6-4-12)19-18(25)17(24)14-7-11(9-16(22)23)8-15(21)20(14)26-19/h3-8,10,25H,9H2,1-2H3,(H,22,23)
Standard InChI Key: LXXXMEHTZLWKMI-UHFFFAOYSA-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: 372.80 | Molecular Weight (Monoisotopic): 372.0765 | AlogP: 4.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.74 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.23 | CX Basic pKa: ┄ | CX LogP: 4.21 | CX LogD: 0.76 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: 0.27 |
| 1. Yuan CH, Filippova M, Tungteakkhun SS, Duerksen-Hughes PJ, Krstenansky JL.. (2012) Small molecule inhibitors of the HPV16-E6 interaction with caspase 8., 22 (5): [PMID:22300659] [10.1016/j.bmcl.2011.12.145] |
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