ID: ALA5205819
Chembl Id: CHEMBL5205819
PubChem CID: 168296022
Max Phase: Preclinical
Molecular Formula: C12H14FN3S2
Molecular Weight: 283.40
Associated Items:
Canonical SMILES: CS/C(=N\C#N)NCCSCc1cccc(F)c1
Standard InChI: InChI=1S/C12H14FN3S2/c1-17-12(16-9-14)15-5-6-18-8-10-3-2-4-11(13)7-10/h2-4,7H,5-6,8H2,1H3,(H,15,16)
Standard InChI Key: MLPGTLDAKXDNNX-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 |
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| Molecular Weight: 283.40 | Molecular Weight (Monoisotopic): 283.0613 | AlogP: 2.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 48.18 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.62 | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.39 | Np Likeness Score: -2.15 |
| 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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