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ID: ALA122235
Max Phase: Preclinical
Molecular Formula: C4H6N2
Molecular Weight: 82.11
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 1,6-Dihydro-Pyrimidine
Synonyms from Alternative Forms(1):
Canonical SMILES: C1=CN=CNC1
Standard InChI: InChI=1S/C4H6N2/c1-2-5-4-6-3-1/h1-2,4H,3H2,(H,5,6)
Standard InChI Key: OKGNMRKOGWTADH-UHFFFAOYSA-N
Associated Targets(Human)
HEL 6614 Activities
HeLa 62764 Activities
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Associated Targets(non-human)
Vero 26788 Activities
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MDCK 10148 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: 82.11 | Molecular Weight (Monoisotopic): 82.0531 | AlogP: 0.13 | #Rotatable Bonds: 0 |
| Polar Surface Area: 24.39 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.21 | CX LogP: -0.38 | CX LogD: -2.65 |
| Aromatic Rings: 0 | Heavy Atoms: 6 | QED Weighted: 0.44 | Np Likeness Score: 0.65 |
References
| 1. Chen X, Schneller SW, Ikeda S, Snoeck R, Andrei G, Balzarini J, De Clercq E.. (1993) Synthesis and antiviral activity of 5'-deoxypyrazofurin., 36 (23): [PMID:8246242] [10.1021/jm00075a030] |
Source
Source(1):