ID: ALA5199366
Chembl Id: CHEMBL5199366
PubChem CID: 168290693
Max Phase: Preclinical
Molecular Formula: C12H15N5O2S
Molecular Weight: 293.35
Associated Items:
Canonical SMILES: CN/C(=N\C#N)NCCSCc1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C12H15N5O2S/c1-14-12(16-9-13)15-5-6-20-8-10-3-2-4-11(7-10)17(18)19/h2-4,7H,5-6,8H2,1H3,(H2,14,15,16)
Standard InChI Key: LTRLGXLECDBPKN-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: 293.35 | Molecular Weight (Monoisotopic): 293.0946 | AlogP: 1.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.88 | CX LogD: 1.88 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.21 | 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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