ID: ALA4514624
Chembl Id: CHEMBL4514624
PubChem CID: 155539389
Max Phase: Preclinical
Molecular Formula: C33H50O11
Molecular Weight: 622.75
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C/C=C/C/C(C)=C\[C@@H]1OC(=O)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O)/C=C/C[C@H](OC)/C(C)=C/[C@@H](C)C[C@H]2C=C[C@H]1OO2
Standard InChI: InChI=1S/C33H50O11/c1-7-8-10-20(2)17-27-26-14-13-24(43-44-26)16-21(3)15-22(4)25(38-5)12-9-11-23(18-29(35)41-27)40-33-31(37)32(39-6)30(36)28(19-34)42-33/h7-9,11,13-15,17,21,23-28,30-34,36-37H,10,12,16,18-19H2,1-6H3/b8-7+,11-9+,20-17-,22-15+/t21-,23-,24-,25+,26-,27+,28-,30-,31-,32+,33-/m1/s1
Standard InChI Key: CQLLFSOVOHCWRU-SZIPKRNLSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 622.75 | Molecular Weight (Monoisotopic): 622.3353 | AlogP: 3.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 142.37 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.28 | CX Basic pKa: ┄ | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: ┄ | Heavy Atoms: 44 | QED Weighted: 0.21 | Np Likeness Score: 2.45 |
| 1. Peterková L, Kmoníčková E, Ruml T, Rimpelová S.. (2020) Sarco/Endoplasmic Reticulum Calcium ATPase Inhibitors: Beyond Anticancer Perspective., 63 (5): [PMID:32030976] [10.1021/acs.jmedchem.9b01509] |
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