| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA192239
Max Phase: Preclinical
Molecular Formula: C45H74N2O13
Molecular Weight: 851.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCCCCCCCCCCNC(=O)[C@H](C)N)[C@@]1(O)[C@H]2O[C@H](O)[C@@]1(C)O
Standard InChI: InChI=1S/C45H74N2O13/c1-9-11-12-18-21-25-34(50)57-38-36-35(29(4)37(38)58-41(52)28(3)10-2)39-45(55,44(8,54)42(53)59-39)32(27-43(36,7)60-31(6)48)56-33(49)24-22-19-16-14-13-15-17-20-23-26-47-40(51)30(5)46/h10,30,32,36-39,42,53-55H,9,11-27,46H2,1-8H3,(H,47,51)/b28-10-/t30-,32-,36+,37-,38-,39-,42-,43-,44+,45+/m0/s1
Standard InChI Key: XENYEIKZWOYEKP-YUESKZPGSA-N
Associated Targets(Human)
ATP2A1 Tchem Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (55 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: 851.09 | Molecular Weight (Monoisotopic): 850.5191 | AlogP: 5.28 | #Rotatable Bonds: 24 |
| Polar Surface Area: 230.24 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 5 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 11.00 | CX Basic pKa: 8.39 | CX LogP: 5.52 | CX LogD: 4.49 |
| Aromatic Rings: 0 | Heavy Atoms: 60 | QED Weighted: 0.03 | Np Likeness Score: 1.56 |
References
| 1. Singh P, Mhaka AM, Christensen SB, Gray JJ, Denmeade SR, Isaacs JT.. (2005) Applying linear interaction energy method for rational design of noncompetitive allosteric inhibitors of the sarco- and endoplasmic reticulum calcium-ATPase., 48 (8): [PMID:15828839] [10.1021/jm049319a] |
Source
Source(1):