| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4555861
Max Phase: Preclinical
Molecular Formula: C23H38N10O5
Molecular Weight: 534.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C23H38N10O5/c24-15(8-4-10-29-22(25)26)19(35)33-16(9-5-11-30-23(27)28)20(36)31-13-18(34)32-17(21(37)38)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,24H2,(H,31,36)(H,32,34)(H,33,35)(H,37,38)(H4,25,26,29)(H4,27,28,30)/t15-,16-,17-/m0/s1
Standard InChI Key: KFOGCVCPHXWSHJ-ULQDDVLXSA-N
Associated Targets(non-human)
botA Botulinum neurotoxin type A (1303 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: 534.62 | Molecular Weight (Monoisotopic): 534.3027 | AlogP: -2.75 | #Rotatable Bonds: 17 |
| Polar Surface Area: 274.42 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 11 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 14 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.80 | CX Basic pKa: 11.85 | CX LogP: -4.98 | CX LogD: -7.48 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.06 | Np Likeness Score: 0.09 |
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):