| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA316806
Max Phase: Preclinical
Molecular Formula: C15H15NO2
Molecular Weight: 241.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1cccc(-c2ccc(C(=O)O)cc2)c1
Standard InChI: InChI=1S/C15H15NO2/c1-16(2)14-5-3-4-13(10-14)11-6-8-12(9-7-11)15(17)18/h3-10H,1-2H3,(H,17,18)
Standard InChI Key: UJFZKWPBNXPXRR-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: 241.29 | Molecular Weight (Monoisotopic): 241.1103 | AlogP: 3.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.54 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.99 | CX Basic pKa: 5.24 | CX LogP: 2.02 | CX LogD: 0.28 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.90 | Np Likeness Score: -0.69 |
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):