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ID: ALA335301
Max Phase: Preclinical
Molecular Formula: C8H9N3O2
Molecular Weight: 179.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccn(C2C=CCO2)c(=O)n1
Standard InChI: InChI=1S/C8H9N3O2/c9-6-3-4-11(8(12)10-6)7-2-1-5-13-7/h1-4,7H,5H2,(H2,9,10,12)
Standard InChI Key: FOYWKFXZKXBDME-UHFFFAOYSA-N
Associated Targets(Human)
PO3 (17 Activities)
Homo sapiens (32628 Activities)
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Associated Targets(non-human)
L1210 (27553 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: 179.18 | Molecular Weight (Monoisotopic): 179.0695 | AlogP: -0.09 | #Rotatable Bonds: 1 |
| Polar Surface Area: 70.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.38 | CX LogD: -0.38 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.61 | Np Likeness Score: 0.86 |
References
| 1. 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):