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ID: ALA3290657
Max Phase: Preclinical
Molecular Formula: C11H13FN4O2
Molecular Weight: 252.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncc(F)c2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C11H13FN4O2/c12-5-3-14-11(13)8-9(5)16(4-15-8)6-1-2-7(17)10(6)18/h3-4,6-7,10,17-18H,1-2H2,(H2,13,14)/t6-,7-,10+/m1/s1
Standard InChI Key: RMSDZLLFAYEYCD-XSSZXYGBSA-N
Associated Targets(Human)
AHCY Tchem Adenosylhomocysteinase (906 Activities)
ADA Tclin Adenosine deaminase (129 Activities)
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ADK Tchem Adenosine kinase (1481 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Canis familiaris (36305 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: 252.25 | Molecular Weight (Monoisotopic): 252.1023 | AlogP: 0.21 | #Rotatable Bonds: 1 |
| Polar Surface Area: 97.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.42 | CX Basic pKa: 4.08 | CX LogP: -0.62 | CX LogD: -0.62 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.67 | Np Likeness Score: 0.53 |
References
| 1. Converso A, Hartingh T, Fraley ME, Garbaccio RM, Hartman GD, Huang SY, Majercak JM, McCampbell A, Na SJ, Ray WJ, Savage MJ, Wolffe C, Yeh S, Yu Y, White R, Zhang R.. (2014) Adenosine analogue inhibitors of S-adenosylhomocysteine hydrolase., 24 (12): [PMID:24813734] [10.1016/j.bmcl.2014.04.034] |
Source
Source(1):