| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA377741
Max Phase: Preclinical
Molecular Formula: C31H31Br2IN6O5
Molecular Weight: 854.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [N-]=[N+]=Nc1ccc(I)cc1C(=O)NCCCC[C@H]1CC(=O)NCCc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)CCC(=O)N1
Standard InChI: InChI=1S/C31H31Br2IN6O5/c32-23-13-18-4-8-26(23)45-27-15-19(14-24(33)30(27)43)10-12-36-29(42)17-21(38-28(41)9-5-18)3-1-2-11-37-31(44)22-16-20(34)6-7-25(22)39-40-35/h4,6-8,13-16,21,43H,1-3,5,9-12,17H2,(H,36,42)(H,37,44)(H,38,41)/t21-/m0/s1
Standard InChI Key: HTOXGXWFSVQOMS-NRFANRHFSA-N
Associated Targets(Human)
RyR1/FKBP12 34 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: 854.34 | Molecular Weight (Monoisotopic): 851.9767 | AlogP: 7.34 | #Rotatable Bonds: 7 |
| Polar Surface Area: 165.52 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -10.85 | CX Basic pKa: | CX LogP: 6.69 | CX LogD: 6.10 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.06 | Np Likeness Score: 0.56 |
References
| 1. Masuno MN, Pessah IN, Olmstead MM, Molinski TF.. (2006) Simplified cyclic analogues of bastadin-5. Structure-activity relationships for modulation of the RyR1/FKBP12 Ca2+ channel complex., 49 (15): [PMID:16854055] [10.1021/jm050708u] |
Source
Source(1):