ID: ALA2447932
Max Phase: Preclinical
Molecular Formula: C10H13ClN4O2S
Molecular Weight: 288.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N/NC(N)=O)c1cc(CNC(=O)CCl)cs1
Standard InChI: InChI=1S/C10H13ClN4O2S/c1-6(14-15-10(12)17)8-2-7(5-18-8)4-13-9(16)3-11/h2,5H,3-4H2,1H3,(H,13,16)(H3,12,15,17)/b14-6-
Standard InChI Key: DMVWTSYLUYUVMA-NSIKDUERSA-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: 288.76 | Molecular Weight (Monoisotopic): 288.0448 | AlogP: 1.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.79 | CX Basic pKa: | CX LogP: 0.02 | CX LogD: 0.02 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.43 | Np Likeness Score: -1.92 |
References
| 1. Unpublished dataset, |
Source
Source(1):