ID: ALA4519027
Chembl Id: CHEMBL4519027
PubChem CID: 1144664
Max Phase: Preclinical
Molecular Formula: C17H18N4O2S2
Molecular Weight: 374.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCOc1ccccc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1
Standard InChI: InChI=1S/C17H18N4O2S2/c1-4-23-14-8-6-5-7-12(14)20-16-21-13(9-24-16)15-10(2)18-17(25-15)19-11(3)22/h5-9H,4H2,1-3H3,(H,20,21)(H,18,19,22)
Standard InChI Key: WTLDSVCAKCIART-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: 374.49 | Molecular Weight (Monoisotopic): 374.0871 | AlogP: 4.68 | #Rotatable Bonds: 6 |
| 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: 1.40 | CX LogP: 3.70 | CX LogD: 3.60 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | 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] |
Source(1):
