| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3935227
Max Phase: Preclinical
Molecular Formula: C17H15NO2
Molecular Weight: 265.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccccc1NC(=O)/C=C\c1ccccc1
Standard InChI: InChI=1S/C17H15NO2/c1-13(19)15-9-5-6-10-16(15)18-17(20)12-11-14-7-3-2-4-8-14/h2-12H,1H3,(H,18,20)/b12-11-
Standard InChI Key: MJBHMIDHYIBRTA-QXMHVHEDSA-N
Associated Targets(non-human)
Shiga toxin subunit A 82 Activities
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 265.31 | Molecular Weight (Monoisotopic): 265.1103 | AlogP: 3.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.48 | CX Basic pKa: | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -0.65 |
References
| 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] |
Source
Source(1):