| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4440939
Max Phase: Preclinical
Molecular Formula: C20H18ClFN4O6S
Molecular Weight: 496.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1
Standard InChI: InChI=1S/C20H18ClFN4O6S/c1-11-18(19(28)25-20(29)23-11)33(30,31)26(13-4-6-14(32-2)7-5-13)10-17(27)24-12-3-8-16(22)15(21)9-12/h3-9H,10H2,1-2H3,(H,24,27)(H2,23,25,28,29)
Standard InChI Key: GTTMYXMQPWOPDV-UHFFFAOYSA-N
Associated Targets(non-human)
Botulinum neurotoxin type E 94 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Properties
| Molecular Weight: 496.90 | Molecular Weight (Monoisotopic): 496.0620 | AlogP: 2.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 141.43 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.56 | CX Basic pKa: | CX LogP: 1.62 | CX LogD: 1.59 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -2.07 |
References
| 1. Zhou Y, McGillick BE, Teng YG, Haranahalli K, Ojima I, Swaminathan S, Rizzo RC.. (2016) Identification of small molecule inhibitors of botulinum neurotoxin serotype E via footprint similarity., 24 (20): [PMID:27543389] [10.1016/j.bmc.2016.07.031] |
Source
Source(1):