| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA106976
Max Phase: Preclinical
Molecular Formula: C13H8ClFO2
Molecular Weight: 250.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2ccc(F)c(Cl)c2)cc1
Standard InChI: InChI=1S/C13H8ClFO2/c14-11-7-10(5-6-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
Standard InChI Key: WAWQPHGUJGYFMZ-UHFFFAOYSA-N
Associated Targets(non-human)
Human papillomavirus regulatory protein E2 38 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 250.66 | Molecular Weight (Monoisotopic): 250.0197 | AlogP: 3.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: 4.02 | CX LogD: 0.91 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.88 | Np Likeness Score: -1.13 |
References
| 1. Hajduk PJ, Dinges J, Miknis GF, Merlock M, Middleton T, Kempf DJ, Egan DA, Walter KA, Robins TS, Shuker SB, Holzman TF, Fesik SW.. (1997) NMR-based discovery of lead inhibitors that block DNA binding of the human papillomavirus E2 protein., 40 (20): [PMID:9379433] [10.1021/jm9703404] |
Source
Source(1):