ID: ALA5181626
Chembl Id: CHEMBL5181626
PubChem CID: 83534673
Max Phase: Preclinical
Molecular Formula: C9H7N5S
Molecular Weight: 217.26
Associated Items:
Canonical SMILES: S=c1nc(-c2ccc3[nH]cnc3c2)[nH][nH]1
Standard InChI: InChI=1S/C9H7N5S/c15-9-12-8(13-14-9)5-1-2-6-7(3-5)11-4-10-6/h1-4H,(H,10,11)(H2,12,13,14,15)
Standard InChI Key: BIVVWJSWBJJLLI-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: | 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 |
|---|
| Molecular Weight: 217.26 | Molecular Weight (Monoisotopic): 217.0422 | AlogP: 2.01 | #Rotatable Bonds: 1 |
| Polar Surface Area: 73.15 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.16 | CX Basic pKa: 5.35 | CX LogP: 0.78 | CX LogD: 0.77 |
| Aromatic Rings: 3 | Heavy Atoms: 15 | QED Weighted: 0.55 | Np Likeness Score: -1.09 |
| 1. Park E, Song KH, Kim D, Lee M, Van Manh N, Kim H, Hong KB, Lee J, Song JY, Kang S.. (2022) 2-Amino-1,3,4-thiadiazoles as Glutaminyl Cyclases Inhibitors Increase Phagocytosis through Modification of CD47-SIRPα Checkpoint., 13 (9.0): [PMID:36105338] [10.1021/acsmedchemlett.2c00256] |
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