ID: ALA349797
Chembl Id: CHEMBL349797
PubChem CID: 44372624
Max Phase: Preclinical
Molecular Formula: C12H18N2O5S
Molecular Weight: 302.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn(C2CC(O)C(CSCCO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C12H18N2O5S/c1-7-5-14(12(18)13-11(7)17)10-4-8(16)9(19-10)6-20-3-2-15/h5,8-10,15-16H,2-4,6H2,1H3,(H,13,17,18)
Standard InChI Key: FNGQBMRJRHJJLC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 302.35 | Molecular Weight (Monoisotopic): 302.0936 | AlogP: -0.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.55 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.96 | CX Basic pKa: ┄ | CX LogP: -0.59 | CX LogD: -0.59 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: 0.45 |
| 1. Hampton A, Chawla RR, Kappler F.. (1982) Species- or isozyme-specific enzyme inhibitors. 5. Differential effects of thymidine substituents on affinity for rat thymidine kinase isozymes., 25 (6): [PMID:7097717] [10.1021/jm00348a007] |
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