ID: ALA3233217
Chembl Id: CHEMBL3233217
PubChem CID: 22223258
Max Phase: Preclinical
Molecular Formula: C7H9N5O2
Molecular Weight: 195.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC1N=C(O)c2nc(CO)cnc2N1
Standard InChI: InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,7,13H,2,8H2,(H,9,11)(H,12,14)
Standard InChI Key: QCNSIKIMRANBNF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 195.18 | Molecular Weight (Monoisotopic): 195.0756 | AlogP: -1.06 | #Rotatable Bonds: 1 |
| Polar Surface Area: 116.65 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.65 | CX Basic pKa: 4.49 | CX LogP: -1.06 | CX LogD: -1.25 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.45 | Np Likeness Score: 0.34 |
| 1. Yun MK, Hoagland D, Kumar G, Waddell MB, Rock CO, Lee RE, White SW.. (2014) The identification, analysis and structure-based development of novel inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase., 22 (7): [PMID:24613625] [10.1016/j.bmc.2014.02.022] |
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