ID: ALA5197396
Chembl Id: CHEMBL5197396
PubChem CID: 168287251
Max Phase: Preclinical
Molecular Formula: C18H17N5S
Molecular Weight: 335.44
Associated Items:
Canonical SMILES: Cc1ccc(Cn2cnc3cc(-c4nnc(N)s4)ccc32)cc1C
Standard InChI: InChI=1S/C18H17N5S/c1-11-3-4-13(7-12(11)2)9-23-10-20-15-8-14(5-6-16(15)23)17-21-22-18(19)24-17/h3-8,10H,9H2,1-2H3,(H2,19,22)
Standard InChI Key: PMLBWSRGSGCWEV-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: 335.44 | Molecular Weight (Monoisotopic): 335.1205 | AlogP: 3.80 | #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: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -2.01 |
| 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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