ID: ALA3356206
Chembl Id: CHEMBL3356206
Cas Number: 38248-52-1
PubChem CID: 9568189
Max Phase: Preclinical
Molecular Formula: C11H13N5
Molecular Weight: 215.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1ccc(/C=N/c2nnc[nH]2)cc1
Standard InChI: InChI=1S/C11H13N5/c1-16(2)10-5-3-9(4-6-10)7-12-11-13-8-14-15-11/h3-8H,1-2H3,(H,13,14,15)/b12-7+
Standard InChI Key: VDGRGVXOXODPKW-KPKJPENVSA-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: 215.26 | Molecular Weight (Monoisotopic): 215.1171 | AlogP: 1.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.17 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.60 | CX Basic pKa: 4.17 | CX LogP: 1.56 | CX LogD: 1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.79 | Np Likeness Score: -1.78 |
| 1. Khan KM, Siddiqui S, Saleem M, Taha M, Saad SM, Perveen S, Choudhary MI.. (2014) Synthesis of triazole Schiff bases: novel inhibitors of nucleotide pyrophosphatase/phosphodiesterase-1., 22 (22): [PMID:25440732] [10.1016/j.bmc.2014.08.032] |
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