| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA606328
Max Phase: Preclinical
Molecular Formula: C12H16FN5O3S
Molecular Weight: 329.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSC(F)C[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H16FN5O3S/c1-22-6(13)2-5-8(19)9(20)12(21-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-6,8-9,12,19-20H,2H2,1H3,(H2,14,15,16)/t5-,6?,8-,9-,12?/m1/s1
Standard InChI Key: RDUNEPCHMZVXKP-GTWSUCQTSA-N
Associated Targets(non-human)
L1210 27553 Activities
L5178Y 1809 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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S-methyl-5-thioadenosine phosphorylase 18 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 329.36 | Molecular Weight (Monoisotopic): 329.0958 | AlogP: 0.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 119.31 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.48 | CX Basic pKa: 3.94 | CX LogP: 0.06 | CX LogD: 0.06 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: 0.73 |
References
| 1. Sufrin JR, Spiess AJ, Kramer DL, Libby PR, Porter CW.. (1989) Synthesis and antiproliferative effects of novel 5'-fluorinated analogues of 5'-deoxy-5'-(methylthio)adenosine., 32 (5): [PMID:2496231] [10.1021/jm00125a012] |
Source
Source(1):