| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4544497
Max Phase: Preclinical
Molecular Formula: C24H22N4O4
Molecular Weight: 430.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N/C(=C\c1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Standard InChI: InChI=1S/C24H22N4O4/c1-14(29)27-21(10-15-12-25-19-8-4-2-6-17(15)19)23(30)28-22(24(31)32)11-16-13-26-20-9-5-3-7-18(16)20/h2-10,12-13,22,25-26H,11H2,1H3,(H,27,29)(H,28,30)(H,31,32)/b21-10-/t22-/m0/s1
Standard InChI Key: SLDSMSLZAPIZLI-YLQLIIAJSA-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: 430.46 | Molecular Weight (Monoisotopic): 430.1641 | AlogP: 2.94 | #Rotatable Bonds: 7 |
| Polar Surface Area: 127.08 | Molecular Species: ACID | HBA: 3 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.01 | CX Basic pKa: | CX LogP: 2.12 | CX LogD: -1.04 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: -0.38 |
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):