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ID: ALA50600
Max Phase: Preclinical
Molecular Formula: C11H14N4O2
Molecular Weight: 234.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nccc2c1ncn2CC=C(CO)CO
Standard InChI: InChI=1S/C11H14N4O2/c12-11-10-9(1-3-13-11)15(7-14-10)4-2-8(5-16)6-17/h1-3,7,16-17H,4-6H2,(H2,12,13)
Standard InChI Key: FUUYDTABCNSHPB-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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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: 234.26 | Molecular Weight (Monoisotopic): 234.1117 | AlogP: -0.08 | #Rotatable Bonds: 4 |
| 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: | CX Basic pKa: 7.47 | CX LogP: -1.17 | CX LogD: -1.49 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.64 | Np Likeness Score: 0.59 |
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):