| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA106585
Max Phase: Preclinical
Molecular Formula: C17H18O3
Molecular Weight: 270.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCCc1ccc(Oc2ccccc2)cc1
Standard InChI: InChI=1S/C17H18O3/c18-17(19)9-5-4-6-14-10-12-16(13-11-14)20-15-7-2-1-3-8-15/h1-3,7-8,10-13H,4-6,9H2,(H,18,19)
Standard InChI Key: OIMJIOIOIVCZPF-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: 270.33 | Molecular Weight (Monoisotopic): 270.1256 | AlogP: 4.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.33 | CX Basic pKa: | CX LogP: 4.44 | CX LogD: 1.50 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.76 | Np Likeness Score: -0.02 |
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):