ID: ALA4800325
Chembl Id: CHEMBL4800325
Max Phase: Preclinical
Molecular Formula: C11H11N3O3S2
Molecular Weight: 297.36
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: Cn1ccsc1=NC(=O)c1cnc(C2OCCO2)s1
Standard InChI: InChI=1S/C11H11N3O3S2/c1-14-2-5-18-11(14)13-8(15)7-6-12-9(19-7)10-16-3-4-17-10/h2,5-6,10H,3-4H2,1H3
Standard InChI Key: SBCCAORXWDYKDP-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: 297.36 | Molecular Weight (Monoisotopic): 297.0242 | AlogP: 1.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.71 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.45 | CX LogP: 1.07 | CX LogD: 1.07 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -1.88 |
References
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source
Source(1):