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ID: ALA46348
Max Phase: Preclinical
Molecular Formula: C9H9N5O
Molecular Weight: 203.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2CC#CCO
Standard InChI: InChI=1S/C9H9N5O/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-15/h5-6,15H,3-4H2,(H2,10,11,12)
Standard InChI Key: SRIQEESUOZNCLN-UHFFFAOYSA-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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L1210 (27553 Activities)
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Mus musculus (284745 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: 203.21 | Molecular Weight (Monoisotopic): 203.0807 | AlogP: -0.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 89.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.08 | CX LogP: -0.52 | CX LogD: -0.52 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.60 | Np Likeness Score: -0.42 |
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] |
| 2. Phadtare S, Kessel D, Corbett TH, Renis HE, Court BA, Zimlicka J.. (1991) Unsaturated and carbocyclic nucleoside analogues: synthesis, antitumor, and antiviral activity., 34 (1): [PMID:1992143] [10.1021/jm00105a064] |
Source
Source(1):