| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3828402
Max Phase: Preclinical
Molecular Formula: C21H18BrNO4
Molecular Weight: 428.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2-c2cc(Br)c(NC(=O)C3CCCCC3C(=O)O)cc21
Standard InChI: InChI=1S/C21H18BrNO4/c22-17-9-15-11-5-1-2-6-12(11)19(24)16(15)10-18(17)23-20(25)13-7-3-4-8-14(13)21(26)27/h1-2,5-6,9-10,13-14H,3-4,7-8H2,(H,23,25)(H,26,27)
Standard InChI Key: QMRZYBNXILSULB-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: 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 |
|---|
Properties
| Molecular Weight: 428.28 | Molecular Weight (Monoisotopic): 427.0419 | AlogP: 4.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.36 | CX Basic pKa: | CX LogP: 4.45 | CX LogD: 1.04 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -0.41 |
References
| 1. Kumar G, Agarwal R, Swaminathan S.. (2016) Small molecule non-peptide inhibitors of botulinum neurotoxin serotype E: Structure-activity relationship and a pharmacophore model., 24 (18): [PMID:27353886] [10.1016/j.bmc.2016.06.036] |
Source
Source(1):