ID: ALA5174927
Chembl Id: CHEMBL5174927
PubChem CID: 168277314
Max Phase: Preclinical
Molecular Formula: C13H15N7
Molecular Weight: 269.31
Associated Items:
Canonical SMILES: CCn1nc(Cn2nnc(-c3ccccn3)n2)cc1C
Standard InChI: InChI=1S/C13H15N7/c1-3-19-10(2)8-11(16-19)9-20-17-13(15-18-20)12-6-4-5-7-14-12/h4-8H,3,9H2,1-2H3
Standard InChI Key: LKMSMIAPZYCSGE-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: | 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: 269.31 | Molecular Weight (Monoisotopic): 269.1389 | AlogP: 1.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.45 | CX LogP: 2.08 | CX LogD: 2.08 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: -2.61 |
| 1. Oulous A, Daoudi NE, Harit T, Cherfi M, Bnouham M, Malek F.. (2022) New pyrazole-tetrazole hybrid compounds as potent α-amylase and non-enzymatic glycation inhibitors., 69 [PMID:35569687] [10.1016/j.bmcl.2022.128785] |
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