| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA107525
Max Phase: Preclinical
Molecular Formula: C14H11NO3
Molecular Weight: 241.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C14H11NO3/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H,(H2,15,16)(H,17,18)
Standard InChI Key: QHLNIHHGHTXGDF-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: 241.25 | Molecular Weight (Monoisotopic): 241.0739 | AlogP: 2.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.39 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.06 | CX Basic pKa: | CX LogP: 2.13 | CX LogD: -0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np Likeness Score: -0.37 |
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):