ID: ALA4567815
Chembl Id: CHEMBL4567815
PubChem CID: 715380
Max Phase: Preclinical
Molecular Formula: C17H16N4OS
Molecular Weight: 324.41
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1ccc(C(=O)CSc2nnc(-c3ccncc3)[nH]2)c(C)c1
Standard InChI: InChI=1S/C17H16N4OS/c1-11-3-4-14(12(2)9-11)15(22)10-23-17-19-16(20-21-17)13-5-7-18-8-6-13/h3-9H,10H2,1-2H3,(H,19,20,21)
Standard InChI Key: HXELPYSJDRDOPY-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 324.41 | Molecular Weight (Monoisotopic): 324.1045 | AlogP: 3.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.24 | CX Basic pKa: 3.89 | CX LogP: 2.96 | CX LogD: 2.91 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: -1.83 |
| 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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