ID: ALA5178150
Chembl Id: CHEMBL5178150
PubChem CID: 168272649
Max Phase: Preclinical
Molecular Formula: C17H12F3N5S
Molecular Weight: 375.38
Associated Items:
Canonical SMILES: Nc1nnc(-c2ccc3c(c2)ncn3Cc2ccc(C(F)(F)F)cc2)s1
Standard InChI: InChI=1S/C17H12F3N5S/c18-17(19,20)12-4-1-10(2-5-12)8-25-9-22-13-7-11(3-6-14(13)25)15-23-24-16(21)26-15/h1-7,9H,8H2,(H2,21,24)
Standard InChI Key: LMESNLGRPUNHNQ-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: 375.38 | Molecular Weight (Monoisotopic): 375.0766 | AlogP: 4.20 | #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: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -1.94 |
| 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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