| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4463212
Max Phase: Preclinical
Molecular Formula: C28H34N4O3S
Molecular Weight: 506.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(=O)C(=O)N[C@@H](C)[C@H](c2cccs2)N2CCN(Cc3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C28H34N4O3S/c1-21(30-28(34)27(33)29-19-22-10-12-24(35-2)13-11-22)26(25-9-6-18-36-25)32-16-14-31(15-17-32)20-23-7-4-3-5-8-23/h3-13,18,21,26H,14-17,19-20H2,1-2H3,(H,29,33)(H,30,34)/t21-,26+/m0/s1
Standard InChI Key: WQYYEEDXKAOPKI-HFZDXXHNSA-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: 506.67 | Molecular Weight (Monoisotopic): 506.2352 | AlogP: 3.44 | #Rotatable Bonds: 9 |
| Polar Surface Area: 73.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.08 | CX Basic pKa: 7.21 | CX LogP: 3.84 | CX LogD: 3.62 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.44 | Np Likeness Score: -1.62 |
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):