ID: ALA4800443
Chembl Id: CHEMBL4800443
Max Phase: Preclinical
Molecular Formula: C10H10N4OS
Molecular Weight: 234.28
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cnc(C(=O)N=c2sccn2C)cn1
Standard InChI: InChI=1S/C10H10N4OS/c1-7-5-12-8(6-11-7)9(15)13-10-14(2)3-4-16-10/h3-6H,1-2H3
Standard InChI Key: SRWTWEWMUFVMCL-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: 234.28 | Molecular Weight (Monoisotopic): 234.0575 | AlogP: 0.93 | #Rotatable Bonds: 1 |
| Polar Surface Area: 60.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.42 | CX LogP: 0.22 | CX LogD: 0.22 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.74 | Np Likeness Score: -2.45 |
References
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source
Source(1):