ID: ALA5291432
Chembl Id: CHEMBL5291432
Max Phase: Preclinical
Molecular Formula: C11H15N5O2S
Molecular Weight: 281.34
Associated Items:
Canonical SMILES: Cc1cc([N+](=O)[O-])c(C)cc1CSC(=N)NC(=N)N
Standard InChI: InChI=1S/C11H15N5O2S/c1-6-4-9(16(17)18)7(2)3-8(6)5-19-11(14)15-10(12)13/h3-4H,5H2,1-2H3,(H5,12,13,14,15)
Standard InChI Key: ZBMBHZVIUQCTLJ-UHFFFAOYSA-N
| 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: 281.34 | Molecular Weight (Monoisotopic): 281.0946 | AlogP: 1.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 128.89 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.04 | CX LogP: 2.78 | CX LogD: 0.15 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.29 | Np Likeness Score: -1.22 |
| 1. He J, Qiao W, An Q, Yang T, Luo Y.. (2020) Dihydrofolate reductase inhibitors for use as antimicrobial agents., 195 [PMID:32298876] [10.1016/j.ejmech.2020.112268] |
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