ID: ALA3827417
Chembl Id: CHEMBL3827417
PubChem CID: 29136752
Max Phase: Preclinical
Molecular Formula: C11H9N5O
Molecular Weight: 227.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2ccnc3nnnn23)cc1
Standard InChI: InChI=1S/C11H9N5O/c1-17-9-4-2-8(3-5-9)10-6-7-12-11-13-14-15-16(10)11/h2-7H,1H3
Standard InChI Key: BFYXJVUXHIXRMQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 227.23 | Molecular Weight (Monoisotopic): 227.0807 | AlogP: 1.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.20 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.26 | CX LogD: 1.26 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.66 | Np Likeness Score: -1.82 |
| 1. Suresh L, Onkara P, Kumar PS, Pydisetty Y, Chandramouli GV.. (2016) Ionic liquid-promoted multicomponent synthesis of fused tetrazolo[1,5-a]pyrimidines as α-glucosidase inhibitors., 26 (16): [PMID:27406797] [10.1016/j.bmcl.2016.06.086] |
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