ID: ALA4543595
Chembl Id: CHEMBL4543595
PubChem CID: 1117199
Max Phase: Preclinical
Molecular Formula: C16H16N4O2S2
Molecular Weight: 360.46
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1
Standard InChI: InChI=1S/C16H16N4O2S2/c1-3-13(22)20-16-17-9(2)14(24-16)12-8-23-15(19-12)18-10-4-6-11(21)7-5-10/h4-8,21H,3H2,1-2H3,(H,18,19)(H,17,20,22)
Standard InChI Key: FQUZGHLZIWIGRQ-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: 360.46 | Molecular Weight (Monoisotopic): 360.0715 | AlogP: 4.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.14 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.94 | CX Basic pKa: 2.02 | CX LogP: 3.90 | CX LogD: 3.79 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: -1.86 |
| 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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