ID: ALA5182535
Chembl Id: CHEMBL5182535
PubChem CID: 168282934
Max Phase: Preclinical
Molecular Formula: C11H13N3O2S
Molecular Weight: 251.31
Associated Items:
Canonical SMILES: COc1ccc(Cn2nc[nH]c2=S)cc1OC
Standard InChI: InChI=1S/C11H13N3O2S/c1-15-9-4-3-8(5-10(9)16-2)6-14-11(17)12-7-13-14/h3-5,7H,6H2,1-2H3,(H,12,13,17)
Standard InChI Key: JKOVZZGLMANOIE-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: 251.31 | Molecular Weight (Monoisotopic): 251.0728 | AlogP: 2.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.37 | CX Basic pKa: ┄ | CX LogP: 1.91 | CX LogD: 1.91 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: -1.24 |
| 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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