ID: ALA4797890
Chembl Id: CHEMBL4797890
Max Phase: Preclinical
Molecular Formula: C13H13N3O3S
Molecular Weight: 291.33
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: Cn1ccsc1=NC(=O)c1ccc(OCC(N)=O)cc1
Standard InChI: InChI=1S/C13H13N3O3S/c1-16-6-7-20-13(16)15-12(18)9-2-4-10(5-3-9)19-8-11(14)17/h2-7H,8H2,1H3,(H2,14,17)
Standard InChI Key: QIQGJEDSECQPJU-UHFFFAOYSA-N
Alternative Forms
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Calculated Properties
| Molecular Weight: 291.33 | Molecular Weight (Monoisotopic): 291.0678 | AlogP: 0.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.46 | CX LogP: 0.66 | CX LogD: 0.66 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.90 | Np Likeness Score: -2.26 |
References
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source
Source(1):