ID: ALA71189
Chembl Id: CHEMBL71189
Cas Number: 7336-51-8
PubChem CID: 280907
Product Number: A134836
Max Phase: Preclinical
Molecular Formula: C6H8N2OS
Molecular Weight: 156.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1nc(C)cs1
Standard InChI: InChI=1S/C6H8N2OS/c1-4-3-10-6(7-4)8-5(2)9/h3H,1-2H3,(H,7,8,9)
Standard InChI Key: DPDJXTANWGNJOE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 156.21 | Molecular Weight (Monoisotopic): 156.0357 | AlogP: 1.41 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.02 | CX Basic pKa: ┄ | CX LogP: 0.69 | CX LogD: 0.60 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.67 | Np Likeness Score: -2.99 |
| 1. Wang X, Choe Y, Craik CS, Ellman JA.. (2002) Design and synthesis of novel inhibitors of gelatinase B., 12 (16): [PMID:12127537] [10.1016/s0960-894x(02)00365-7] |
| 2. PubChem BioAssay data set, |
Source(2):
