ID: ALA3233216
Chembl Id: CHEMBL3233216
PubChem CID: 135421882
Max Phase: Preclinical
Molecular Formula: C6H7N5O
Molecular Weight: 165.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc2c(=O)[nH]c(N)nc2[nH]1
Standard InChI: InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h1H3,(H4,7,8,9,10,11,12)
Standard InChI Key: DJGMEMUXTWZGIC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 165.16 | Molecular Weight (Monoisotopic): 165.0651 | AlogP: -0.46 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 100.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.75 | CX Basic pKa: 1.36 | CX LogP: -1.02 | CX LogD: -1.02 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.49 | Np Likeness Score: -0.70 |
| 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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