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ID: ALA606332
Max Phase: Preclinical
Molecular Formula: C11H14FN5O3S
Molecular Weight: 315.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2C1O[C@H](CSCF)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C11H14FN5O3S/c12-2-21-1-5-7(18)8(19)11(20-5)17-4-16-6-9(13)14-3-15-10(6)17/h3-5,7-8,11,18-19H,1-2H2,(H2,13,14,15)/t5-,7-,8-,11?/m1/s1
Standard InChI Key: ODBRSICVCFEIMK-YNJARDAQSA-N
Associated Targets(non-human)
L1210 27553 Activities
L5178Y 1809 Activities
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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 |
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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: 315.33 | Molecular Weight (Monoisotopic): 315.0801 | AlogP: -0.31 | #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: 12.47 | CX Basic pKa: 3.94 | CX LogP: -0.76 | CX LogD: -0.76 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.70 | Np Likeness Score: 0.66 |
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):