ID: ALA2011791
Chembl Id: CHEMBL2011791
PubChem CID: 5020313
Max Phase: Preclinical
Molecular Formula: C17H11ClO5
Molecular Weight: 330.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)Cc1cc(Cl)c2oc(-c3ccccc3)c(O)c(=O)c2c1
Standard InChI: InChI=1S/C17H11ClO5/c18-12-7-9(8-13(19)20)6-11-14(21)15(22)16(23-17(11)12)10-4-2-1-3-5-10/h1-7,22H,8H2,(H,19,20)
Standard InChI Key: SEPPGMWKNCBTCP-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: 330.72 | Molecular Weight (Monoisotopic): 330.0295 | AlogP: 3.45 | #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: 3.22 | CX Basic pKa: ┄ | CX LogP: 2.96 | CX LogD: -0.50 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: 0.35 |
| 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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