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ID: ALA416457
Max Phase: Preclinical
Molecular Formula: C10H13N5O2
Molecular Weight: 235.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2C/C=C\[C@@H](O)CO
Standard InChI: InChI=1S/C10H13N5O2/c11-9-8-10(13-5-12-9)15(6-14-8)3-1-2-7(17)4-16/h1-2,5-7,16-17H,3-4H2,(H2,11,12,13)/b2-1-/t7-/m1/s1
Standard InChI Key: SLKRDCRJTPFGNI-TWJVDONLSA-N
Associated Targets(Human)
AHCY Tchem Adenosylhomocysteinase (906 Activities)
Associated Targets(non-human)
Ahcy Adenosylhomocysteinase (45 Activities)
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Vaccinia virus (4609 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: 235.25 | Molecular Weight (Monoisotopic): 235.1069 | AlogP: -0.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 14.00 | CX Basic pKa: 4.14 | CX LogP: -1.10 | CX LogD: -1.10 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.61 | Np Likeness Score: 0.54 |
References
| 1. Borcherding DR, Narayanan S, Hasobe M, McKee JG, Keller BT, Borchardt RT.. (1988) Potential inhibitors of S-adenosylmethionine-dependent methyltransferases. 11. Molecular dissections of neplanocin A as potential inhibitors of S-adenosylhomocysteine hydrolase., 31 (9): [PMID:3411600] [10.1021/jm00117a011] |
Source
Source(1):