ID: ALA5206901
Chembl Id: CHEMBL5206901
PubChem CID: 168295882
Max Phase: Preclinical
Molecular Formula: C13H18N4OS
Molecular Weight: 278.38
Associated Items:
Canonical SMILES: CN/C(=N\C#N)NCCSCc1cccc(OC)c1
Standard InChI: InChI=1S/C13H18N4OS/c1-15-13(17-10-14)16-6-7-19-9-11-4-3-5-12(8-11)18-2/h3-5,8H,6-7,9H2,1-2H3,(H2,15,16,17)
Standard InChI Key: YKTXDJNCXWZRSX-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: 278.38 | Molecular Weight (Monoisotopic): 278.1201 | AlogP: 1.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.78 | CX LogD: 1.78 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.36 | Np Likeness Score: -1.57 |
| 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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