| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4476136
Max Phase: Preclinical
Molecular Formula: C23H26N4O4
Molecular Weight: 422.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)N2CC(=O)N(CC(=O)NC[C@H]3CCCO3)c3ccccc32)cc1
Standard InChI: InChI=1S/C23H26N4O4/c1-16-8-10-17(11-9-16)25-23(30)27-15-22(29)26(19-6-2-3-7-20(19)27)14-21(28)24-13-18-5-4-12-31-18/h2-3,6-11,18H,4-5,12-15H2,1H3,(H,24,28)(H,25,30)/t18-/m1/s1
Standard InChI Key: FOKISOBNPXQURL-GOSISDBHSA-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: 422.49 | Molecular Weight (Monoisotopic): 422.1954 | AlogP: 2.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.98 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.91 | CX Basic pKa: | CX LogP: 1.61 | CX LogD: 1.61 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.78 | Np Likeness Score: -1.52 |
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):