ID: ALA382504
Chembl Id: CHEMBL382504
Cas Number: 4992-29-4
PubChem CID: 1269456
Max Phase: Preclinical
Molecular Formula: C10H8N2OS2
Molecular Weight: 236.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NN1C(=O)/C(=C/c2ccccc2)SC1=S
Standard InChI: InChI=1S/C10H8N2OS2/c11-12-9(13)8(15-10(12)14)6-7-4-2-1-3-5-7/h1-6H,11H2/b8-6-
Standard InChI Key: RADJDINPADSTBJ-VURMDHGXSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 236.32 | Molecular Weight (Monoisotopic): 236.0078 | AlogP: 1.76 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.87 | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.35 | Np Likeness Score: -1.53 |
| 1. Powers JP, Piper DE, Li Y, Mayorga V, Anzola J, Chen JM, Jaen JC, Lee G, Liu J, Peterson MG, Tonn GR, Ye Q, Walker NP, Wang Z.. (2006) SAR and mode of action of novel non-nucleoside inhibitors of hepatitis C NS5b RNA polymerase., 49 (3): [PMID:16451069] [10.1021/jm050859x] |
| 2. Fan C, Clay MD, Deyholos MK, Vederas JC.. (2010) Exploration of inhibitors for diaminopimelate aminotransferase., 18 (6): [PMID:20185317] [10.1016/j.bmc.2010.02.001] |
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