ID: ALA5186970
Chembl Id: CHEMBL5186970
PubChem CID: 168279289
Max Phase: Preclinical
Molecular Formula: C17H15N5OS
Molecular Weight: 337.41
Associated Items:
Canonical SMILES: COc1ccc(Cn2cnc3cc(-c4nnc(N)s4)ccc32)cc1
Standard InChI: InChI=1S/C17H15N5OS/c1-23-13-5-2-11(3-6-13)9-22-10-19-14-8-12(4-7-15(14)22)16-20-21-17(18)24-16/h2-8,10H,9H2,1H3,(H2,18,21)
Standard InChI Key: CWKFGLGCGSWELQ-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 |
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| Molecular Weight: 337.41 | Molecular Weight (Monoisotopic): 337.0997 | AlogP: 3.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.85 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.04 | CX LogP: 2.71 | CX LogD: 2.70 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -1.73 |
| 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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