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ID: ALA45537
Max Phase: Preclinical
Molecular Formula: C9H11N5O
Molecular Weight: 205.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2C/C=C\CO
Standard InChI: InChI=1S/C9H11N5O/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-15/h1-2,5-6,15H,3-4H2,(H2,10,11,12)/b2-1-
Standard InChI Key: DYLIWHYUXAJDOJ-UPHRSURJSA-N
Associated Targets(Human)
HeLa (62764 Activities)
AHCY Tchem Adenosylhomocysteinase (906 Activities)
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MT4 (17854 Activities)
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PO3 (17 Activities)
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Associated Targets(non-human)
Human herpesvirus 1 DNA polymerase (160 Activities)
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Oryctolagus cuniculus (11301 Activities)
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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: 205.22 | Molecular Weight (Monoisotopic): 205.0964 | AlogP: -0.04 | #Rotatable Bonds: 3 |
| 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: 4.14 | CX LogP: -0.47 | CX LogD: -0.47 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.69 | Np Likeness Score: 0.11 |
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. Ashton WT, Meurer LC, Cantone CL, Field AK, Hannah J, Karkas JD, Liou R, Patel GF, Perry HC, Wagner AF.. (1988) Synthesis and antiherpetic activity of (+/-)-9-[[(Z)-2-(hydroxymethyl)cyclopropyl]methyl]guanine and related compounds., 31 (12): [PMID:2848125] [10.1021/jm00120a010] |
| 3. Shirokova EA, Tarussova NB, Shipitsin AV, Semizarov DG, Krayevsky AA.. (1994) Novel acyclic nucleotides and nucleoside 5'-triphosphates imitating 2',3'-dideoxy-2',3'-didehydronucleotides: synthesis and biological properties., 37 (22): [PMID:7525958] [10.1021/jm00048a010] |
| 4. 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):