| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA504851
Max Phase: Preclinical
Molecular Formula: C34H28Br4N4O9
Molecular Weight: 956.23
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Bastadin-10
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C1NCCc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)[C@H](O)CNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)C/C1=N/O
Standard InChI: InChI=1S/C34H28Br4N4O9/c35-20-7-16-1-3-27(20)50-30-13-18(9-23(38)32(30)45)11-25(42-49)34(47)40-15-26(43)19-2-4-28(21(36)14-19)51-29-12-17(8-22(37)31(29)44)5-6-39-33(46)24(10-16)41-48/h1-4,7-9,12-14,26,43-45,48-49H,5-6,10-11,15H2,(H,39,46)(H,40,47)/b41-24-,42-25+/t26-/m1/s1
Standard InChI Key: YBDUMXZBKBTNGS-VEGWVUODSA-N
Associated Targets(Human)
Ryanodine receptor 1 56 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: 956.23 | Molecular Weight (Monoisotopic): 951.8590 | AlogP: 7.00 | #Rotatable Bonds: 0 |
| Polar Surface Area: 202.53 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 7 |
| #RO5 Violations: 4 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 6.75 | CX Basic pKa: | CX LogP: 7.28 | CX LogD: 6.16 |
| Aromatic Rings: 4 | Heavy Atoms: 51 | QED Weighted: 0.07 | Np Likeness Score: 1.16 |
References
| 1. Masuno MN, Molinski TF.. (2003) Cationic reduction of bastadin-4 to bastadin-5. Preparation of 5-[2h]-bastadin-5 by site-specific isotopic labeling., 66 (1): [PMID:12542356] [10.1021/np020382h] |
Source
Source(1):