ID: ALA4483432
Chembl Id: CHEMBL4483432
PubChem CID: 1144668
Max Phase: Preclinical
Molecular Formula: C14H13ClN4OS2
Molecular Weight: 352.87
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(Cl)cc1Nc1nc(-c2sc(N)nc2C)cs1
Standard InChI: InChI=1S/C14H13ClN4OS2/c1-7-12(22-13(16)17-7)10-6-21-14(19-10)18-9-5-8(15)3-4-11(9)20-2/h3-6H,1-2H3,(H2,16,17)(H,18,19)
Standard InChI Key: GVFQMXWECALIKN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 352.87 | Molecular Weight (Monoisotopic): 352.0219 | AlogP: 4.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.08 | CX Basic pKa: 4.00 | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: -2.05 |
| 1. Piala AT, Akella R, Potts MB, Dudics-Giagnocavo SA, He H, Wei S, White MA, Posner BA, Goldsmith EJ.. (2016) Discovery of novel TAOK2 inhibitor scaffolds from high-throughput screening., 26 (16): [PMID:27426302] [10.1016/j.bmcl.2016.07.016] |
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