ID: ALA3963596
Chembl Id: CHEMBL3963596
PubChem CID: 132991418
Max Phase: Preclinical
Molecular Formula: C17H19N3O3S
Molecular Weight: 345.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCNCCSc1ccccc1)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C17H19N3O3S/c21-17(14-6-8-15(9-7-14)20(22)23)19-11-10-18-12-13-24-16-4-2-1-3-5-16/h1-9,18H,10-13H2,(H,19,21)
Standard InChI Key: PDQAYBDQEZJIDP-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: 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: 345.42 | Molecular Weight (Monoisotopic): 345.1147 | AlogP: 2.71 | #Rotatable Bonds: 9 |
| Polar Surface Area: 84.27 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.69 | CX Basic pKa: 8.84 | CX LogP: 2.79 | CX LogD: 1.34 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.32 | Np Likeness Score: -1.54 |
| 1. Chauhan V, Chaudhary D, Pathak U, Saxena N, Dhaked RK.. (2016) In Silico Discovery and Validation of Amide Based Small Molecule Targeting the Enzymatic Site of Shiga Toxin., 59 (23): [PMID:27933947] [10.1021/acs.jmedchem.6b01517] |
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