ID: ALA4758532
Chembl Id: CHEMBL4758532
PubChem CID: 121363156
Max Phase: Preclinical
Molecular Formula: C17H22N4O4S
Molecular Weight: 378.45
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)Cn2sc3ncccc3c2=O)CC1
Standard InChI: InChI=1S/C17H22N4O4S/c1-17(2,3)25-16(24)20-9-7-19(8-10-20)13(22)11-21-15(23)12-5-4-6-18-14(12)26-21/h4-6H,7-11H2,1-3H3
Standard InChI Key: XBSSWKFKAMTRCM-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: 378.45 | Molecular Weight (Monoisotopic): 378.1362 | AlogP: 1.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.74 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.45 | CX LogP: 0.82 | CX LogD: 0.82 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.79 | Np Likeness Score: -1.46 |
| 1. Chen YH,Hsu HY,Yeh MT,Chen CC,Huang CY,Chung YH,Chang ZF,Kuo WC,Chan NL,Weng JH,Chung BC,Chen YJ,Jian CB,Shen CC,Tai HC,Sheu SY,Fang JM. (2016) Chemical Inhibition of Human Thymidylate Kinase and Structural Insights into the Phosphate Binding Loop and Ligand-Induced Degradation., 59 (21): [PMID:27748121] [10.1021/acs.jmedchem.6b01280] |
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