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SID22416306
ID: ALA1546100
Chembl Id: CHEMBL1546100
PubChem CID: 898899
Max Phase: Preclinical
Molecular Formula: C10H9N3OS2
Molecular Weight: 251.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: C=C(C)C(=O)Nc1nnc(-c2cccs2)s1
Standard InChI: InChI=1S/C10H9N3OS2/c1-6(2)8(14)11-10-13-12-9(16-10)7-4-3-5-15-7/h3-5H,1H2,2H3,(H,11,13,14)
Standard InChI Key: JBOGIULJDVDVQV-UHFFFAOYSA-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: 251.34 | Molecular Weight (Monoisotopic): 251.0187 | AlogP: 2.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.99 | CX Basic pKa: ┄ | CX LogP: 2.62 | CX LogD: 2.13 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.85 | Np Likeness Score: -2.40 |
References
| 1. PubChem BioAssay data set, |
