| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA377812
Max Phase: Preclinical
Molecular Formula: C31H30Br3IN6O5
Molecular Weight: 933.23
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)Oc2cc(Br)c(cc2Br)CCC(=O)N1
Standard InChI: InChI=1S/C31H30Br3IN6O5/c32-22-16-26-23(33)13-18(22)4-7-28(42)39-20(15-29(43)37-10-8-17-11-24(34)30(44)27(12-17)46-26)3-1-2-9-38-31(45)21-14-19(35)5-6-25(21)40-41-36/h5-6,11-14,16,20,44H,1-4,7-10,15H2,(H,37,43)(H,38,45)(H,39,42)/t20-/m0/s1
Standard InChI Key: OMEJJKYJJHNACL-FQEVSTJZSA-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: 933.23 | Molecular Weight (Monoisotopic): 929.8873 | AlogP: 8.10 | #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: 7.45 | CX LogD: 6.87 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.06 | Np Likeness Score: 0.34 |
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):