ID: ALA104982
Max Phase: Preclinical
Molecular Formula: C17H13ClN2O2
Molecular Weight: 312.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(NCCCl)=CC(=O)c2nc(-c3ccccc3)ccc21
Standard InChI: InChI=1S/C17H13ClN2O2/c18-8-9-19-14-10-15(21)16-12(17(14)22)6-7-13(20-16)11-4-2-1-3-5-11/h1-7,10,19H,8-9H2
Standard InChI Key: CAHHEGINSVNWPK-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: 312.76 | Molecular Weight (Monoisotopic): 312.0666 | AlogP: 2.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.56 | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | 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):