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SID26670898
ID: ALA3212273
Chembl Id: CHEMBL3212273
PubChem CID: 135628898
Max Phase: Preclinical
Molecular Formula: C11H10N4O3S
Molecular Weight: 278.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(O)CC1SC(N/N=C/c2ccccn2)=NC1=O
Standard InChI: InChI=1S/C11H10N4O3S/c16-9(17)5-8-10(18)14-11(19-8)15-13-6-7-3-1-2-4-12-7/h1-4,6,8H,5H2,(H,16,17)(H,14,15,18)/b13-6+
Standard InChI Key: TWNZROGDCWQZOW-AWNIVKPZSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Calculated Properties
| Molecular Weight: 278.29 | Molecular Weight (Monoisotopic): 278.0474 | AlogP: 0.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.01 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.43 | CX Basic pKa: 2.02 | CX LogP: 0.73 | CX LogD: -3.15 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.61 | Np Likeness Score: -1.63 |
References
| 1. PubChem BioAssay data set, |
