ID: ALA362947
Chembl Id: CHEMBL362947
PubChem CID: 11169977
Max Phase: Preclinical
Molecular Formula: C36H48N2O12
Molecular Weight: 700.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCC(=O)O[C@@H]1C(=O)C(C)=C2[C@H]1[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC(=O)Nc1ccc(C)c(N)c1)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
Standard InChI: InChI=1S/C36H48N2O12/c1-7-8-9-10-11-12-26(41)48-31-29-28(20(3)30(31)43)32-36(46,35(6,45)33(44)49-32)24(18-34(29,5)50-21(4)39)47-27(42)16-15-25(40)38-22-14-13-19(2)23(37)17-22/h13-14,17,24,29,31-32,45-46H,7-12,15-16,18,37H2,1-6H3,(H,38,40)/t24-,29+,31-,32-,34-,35+,36+/m0/s1
Standard InChI Key: AGWJWNMVPPVBRM-QTQTUUICSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 700.78 | Molecular Weight (Monoisotopic): 700.3207 | AlogP: 3.13 | #Rotatable Bonds: 13 |
| Polar Surface Area: 217.85 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.14 | CX Basic pKa: 3.66 | CX LogP: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 1 | Heavy Atoms: 50 | QED Weighted: 0.10 | Np Likeness Score: 1.14 |
| 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] |
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