| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA105522
Max Phase: Preclinical
Molecular Formula: C17H12N2O2
Molecular Weight: 276.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C=C(N2CC2)C(=O)c2nc(-c3ccccc3)ccc21
Standard InChI: InChI=1S/C17H12N2O2/c20-15-10-14(19-8-9-19)17(21)16-12(15)6-7-13(18-16)11-4-2-1-3-5-11/h1-7,10H,8-9H2
Standard InChI Key: VDYWTWQAJRAUGO-UHFFFAOYSA-N
Associated Targets(Human)
Heat shock protein HSP 90-beta 1689 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: 276.30 | Molecular Weight (Monoisotopic): 276.0899 | AlogP: 2.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.94 | CX LogP: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -0.15 |
References
| 1. Hargreaves R, David CL, Whitesell L, Skibo EB.. (2003) Design of quinolinedione-based geldanamycin analogues., 13 (18): [PMID:12941337] [10.1016/s0960-894x(03)00650-4] |
| 2. Hargreaves RH, David CL, Whitesell LJ, Labarbera DV, Jamil A, Chapuis JC, Skibo EB.. (2008) Discovery of quinolinediones exhibiting a heat shock response and angiogenesis inhibition., 51 (8): [PMID:18363347] [10.1021/jm7014099] |
Source
Source(1):