| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2368687
Max Phase: Preclinical
Molecular Formula: C10H9ClFN5O3
Molecular Weight: 301.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O/C(=C(/F)Cl)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C10H9ClFN5O3/c11-7(12)6-4(18)5(19)10(20-6)17-2-16-3-8(13)14-1-15-9(3)17/h1-2,4-5,10,18-19H,(H2,13,14,15)/b7-6+/t4-,5+,10+/m0/s1
Standard InChI Key: XGUNXKSUYDVKHT-SFAISEFMSA-N
Associated Targets(non-human)
Adenosylhomocysteinase 45 Activities
Adenosylhomocysteinase 70 Activities
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Moloney murine leukemia virus 54 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 |
|---|
Properties
| Molecular Weight: 301.67 | Molecular Weight (Monoisotopic): 301.0378 | AlogP: 0.04 | #Rotatable Bonds: 1 |
| Polar Surface Area: 119.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.27 | CX Basic pKa: 3.94 | CX LogP: -0.77 | CX LogD: -0.77 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: 0.56 |
References
| 1. Jarvi ET, McCarthy JR, Mehdi S, Matthews DP, Edwards ML, Prakash NJ, Bowlin TL, Sunkara PS, Bey P.. (1991) 4',5'-unsaturated 5'-halogenated nucleosides. Mechanism-based and competitive inhibitors of S-adenosyl-L-homocysteine hydrolase., 34 (2): [PMID:1995889] [10.1021/jm00106a028] |
Source
Source(1):