ID: ALA107239
Max Phase: Preclinical
Molecular Formula: C16H11N3O2
Molecular Weight: 277.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(N2CC2)=CC(=O)c2nc(-c3ccccn3)ccc21
Standard InChI: InChI=1S/C16H11N3O2/c20-14-9-13(19-7-8-19)16(21)10-4-5-12(18-15(10)14)11-3-1-2-6-17-11/h1-6,9H,7-8H2
Standard InChI Key: FHBVFXQIFWFGJO-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: 277.28 | Molecular Weight (Monoisotopic): 277.0851 | AlogP: 1.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.84 | CX LogP: 1.35 | CX LogD: 1.35 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -0.24 |
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):