ID: ALA5185710
Chembl Id: CHEMBL5185710
PubChem CID: 168280226
Max Phase: Preclinical
Molecular Formula: C13H15F3N4S
Molecular Weight: 316.35
Associated Items:
Canonical SMILES: CN/C(=N\C#N)NCCSCc1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C13H15F3N4S/c1-18-12(20-9-17)19-5-6-21-8-10-3-2-4-11(7-10)13(14,15)16/h2-4,7H,5-6,8H2,1H3,(H2,18,19,20)
Standard InChI Key: WCKMXKMMEDJSGC-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: 316.35 | Molecular Weight (Monoisotopic): 316.0970 | AlogP: 2.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.21 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.38 | Np Likeness Score: -1.91 |
| 1. Shinya S, Kawai K, Kobayashi N, Karuo Y, Tarui A, Sato K, Otsuka M, Omote M.. (2022) Fluorophenylalkyl-substituted cyanoguanidine derivatives as bacteria-selective MATE transporter inhibitors for the treatment of antibiotic-resistant infections., 74 [PMID:36215813] [10.1016/j.bmc.2022.117042] |
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