ID: ALA2011792
Chembl Id: CHEMBL2011792
PubChem CID: 3384543
Max Phase: Preclinical
Molecular Formula: C17H10Cl2O5
Molecular Weight: 365.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)Cc1cc(Cl)c2oc(-c3ccc(Cl)cc3)c(O)c(=O)c2c1
Standard InChI: InChI=1S/C17H10Cl2O5/c18-10-3-1-9(2-4-10)16-15(23)14(22)11-5-8(7-13(20)21)6-12(19)17(11)24-16/h1-6,23H,7H2,(H,20,21)
Standard InChI Key: YHOZDLYYCYXKEK-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: 365.17 | Molecular Weight (Monoisotopic): 363.9905 | AlogP: 4.10 | #Rotatable Bonds: 3 |
| 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: 3.19 | CX Basic pKa: ┄ | CX LogP: 3.57 | CX LogD: 0.09 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: 0.22 |
| 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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