ID: ALA5189143
Chembl Id: CHEMBL5189143
Cas Number: 143627-48-9
PubChem CID: 24695982
Max Phase: Preclinical
Molecular Formula: C9H12FNS
Molecular Weight: 185.27
Associated Items:
Canonical SMILES: NCCSCc1cccc(F)c1
Standard InChI: InChI=1S/C9H12FNS/c10-9-3-1-2-8(6-9)7-12-5-4-11/h1-3,6H,4-5,7,11H2
Standard InChI Key: BBQXJWALOWPPOB-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: 185.27 | Molecular Weight (Monoisotopic): 185.0674 | AlogP: 2.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.71 | CX LogP: 1.93 | CX LogD: -0.31 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.73 | Np Likeness Score: -2.05 |
| 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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