ID: ALA105857
Max Phase: Preclinical
Molecular Formula: C21H14N2O2
Molecular Weight: 326.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C=C(N2CC2)C(=O)c2nc(-c3ccc4ccccc4c3)ccc21
Standard InChI: InChI=1S/C21H14N2O2/c24-19-12-18(23-9-10-23)21(25)20-16(19)7-8-17(22-20)15-6-5-13-3-1-2-4-14(13)11-15/h1-8,11-12H,9-10H2
Standard InChI Key: PKUDHALWINNSOO-UHFFFAOYSA-N
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: 326.36 | Molecular Weight (Monoisotopic): 326.1055 | AlogP: 3.48 | #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: 0.91 | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -0.11 |
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] |
Source
Source(1):