ID: ALA5194558
Chembl Id: CHEMBL5194558
PubChem CID: 168287080
Max Phase: Preclinical
Molecular Formula: C11H15N5S
Molecular Weight: 249.34
Associated Items:
Canonical SMILES: Cc1[nH]cnc1CSCCNc1ncccn1
Standard InChI: InChI=1S/C11H15N5S/c1-9-10(16-8-15-9)7-17-6-5-14-11-12-3-2-4-13-11/h2-4,8H,5-7H2,1H3,(H,15,16)(H,12,13,14)
Standard InChI Key: MNGRAPYYTJTLKV-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: 249.34 | Molecular Weight (Monoisotopic): 249.1048 | AlogP: 1.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.38 | CX Basic pKa: 6.91 | CX LogP: 0.57 | CX LogD: 0.46 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.76 | Np Likeness Score: -1.87 |
| 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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