ID: ALA4534844
Chembl Id: CHEMBL4534844
Cas Number: 333746-76-2
PubChem CID: 1144670
Max Phase: Preclinical
Molecular Formula: C16H15ClN4O2S2
Molecular Weight: 394.91
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1
Standard InChI: InChI=1S/C16H15ClN4O2S2/c1-8-14(25-16(18-8)19-9(2)22)12-7-24-15(21-12)20-11-6-10(17)4-5-13(11)23-3/h4-7H,1-3H3,(H,20,21)(H,18,19,22)
Standard InChI Key: AGTZTRPBFSCFQN-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: 394.91 | Molecular Weight (Monoisotopic): 394.0325 | AlogP: 4.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.14 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.98 | CX Basic pKa: 1.27 | CX LogP: 3.94 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: -2.09 |
| 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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