ID: ALA1162149
Chembl Id: CHEMBL1162149
Cas Number: 27816-59-7
PubChem CID: 5282250
Max Phase: Preclinical
Molecular Formula: C17H14N2O7S3
Molecular Weight: 454.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1ccc(/C=C/c2ccc(N=C=S)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
Standard InChI: InChI=1S/C17H14N2O7S3/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/b3-2+
Standard InChI Key: YJCCSLGGODRWKK-NSCUHMNNSA-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: Small molecule | 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: 454.51 | Molecular Weight (Monoisotopic): 453.9963 | AlogP: 3.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 150.20 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -2.99 | CX Basic pKa: ┄ | CX LogP: -0.67 | CX LogD: -1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.26 | Np Likeness Score: -0.75 |
| 1. Cui X, Vlahakis JZ, Crandall IE, Szarek WA.. (2008) Anti-Plasmodium activity of tetrazolium salts., 16 (4): [PMID:18078758] [10.1016/j.bmc.2007.11.005] |
| 2. 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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