ID: ALA5199745
Chembl Id: CHEMBL5199745
PubChem CID: 168291496
Max Phase: Preclinical
Molecular Formula: C12H14F2N4S
Molecular Weight: 284.34
Associated Items:
Canonical SMILES: CN/C(=N\C#N)NCCSCc1cc(F)cc(F)c1
Standard InChI: InChI=1S/C12H14F2N4S/c1-16-12(18-8-15)17-2-3-19-7-9-4-10(13)6-11(14)5-9/h4-6H,2-3,7H2,1H3,(H2,16,17,18)
Standard InChI Key: SDZIDMOMJLUOPK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 284.34 | Molecular Weight (Monoisotopic): 284.0907 | AlogP: 1.84 | #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: 2.22 | CX LogD: 2.22 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.37 | Np Likeness Score: -1.83 |
| 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] |
Source(1):
