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4-Amino-1-(2,5-dihydro-furan-2-yl)-1H-pyrimidin-2-one
ID: ALA335301
PubChem CID: 13870938
Max Phase: Preclinical
Molecular Formula: C8H9N3O2
Molecular Weight: 179.18
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
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
Molfile:
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
-0.6375 -1.8667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1333 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 -0.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1708 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6708 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7083 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3917 -1.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4708 -2.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9333 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6833 -0.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2208 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 1 1 0
5 4 2 0
6 5 1 0
7 1 1 0
8 2 2 0
9 7 1 0
10 7 1 0
11 10 2 0
12 6 1 0
13 9 1 0
13 11 1 0
3 6 2 0
M END
Associated Targets(Human)
Associated Targets(non-human)
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 |
Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated 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: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
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] |