ID: ALA5179484
Chembl Id: CHEMBL5179484
PubChem CID: 168271271
Max Phase: Preclinical
Molecular Formula: C15H18N6
Molecular Weight: 282.35
Associated Items:
Canonical SMILES: CCn1nc(Cn2nnnc2Cc2ccccc2)cc1C
Standard InChI: InChI=1S/C15H18N6/c1-3-20-12(2)9-14(17-20)11-21-15(16-18-19-21)10-13-7-5-4-6-8-13/h4-9H,3,10-11H2,1-2H3
Standard InChI Key: JWXRYFWMRLNXKI-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: 282.35 | Molecular Weight (Monoisotopic): 282.1593 | AlogP: 1.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.64 | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -2.21 |
| 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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