ID: ALA5204178
Chembl Id: CHEMBL5204178
PubChem CID: 168293989
Max Phase: Preclinical
Molecular Formula: C16H12FN5S
Molecular Weight: 325.37
Associated Items:
Canonical SMILES: Nc1nnc(-c2ccc3c(c2)ncn3Cc2ccc(F)cc2)s1
Standard InChI: InChI=1S/C16H12FN5S/c17-12-4-1-10(2-5-12)8-22-9-19-13-7-11(3-6-14(13)22)15-20-21-16(18)23-15/h1-7,9H,8H2,(H2,18,21)
Standard InChI Key: XJHKAGGRAPVBKR-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 325.37 | Molecular Weight (Monoisotopic): 325.0797 | AlogP: 3.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.04 | CX LogP: 3.01 | CX LogD: 3.00 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: -2.13 |
| 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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