ID: ALA5218757
PubChem CID: 168298913
Max Phase: Preclinical
Molecular Formula: C45H69NO10
Molecular Weight: 784.04
Associated Items:
Canonical SMILES: C/C1=C\C=C\C=C\[C@@H](C)C[C@@H](C)C(=O)C[C@H](O)/C(C)=C/CC([C@H](C)C[C@H]2CC[C@H](O)CC2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H]1O
Standard InChI: InChI=1S/C45H69NO10/c1-28-12-8-7-9-13-29(2)38(48)26-36-21-16-33(6)45(54,56-36)42(51)43(52)46-23-11-10-14-37(46)44(53)55-41(32(5)25-34-17-19-35(47)20-18-34)22-15-30(3)39(49)27-40(50)31(4)24-28/h7-9,12-13,15,28,31-39,41,47-49,54H,10-11,14,16-27H2,1-6H3/b9-7+,12-8+,29-13+,30-15+/t28-,31-,32-,33-,34-,35-,36+,37+,38-,39+,41?,45-/m1/s1
Standard InChI Key: DGWUXIHPPFQIAG-NYIDMDDSSA-N
Molfile:
RDKit 2D
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M END| 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: | 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: 784.04 | Molecular Weight (Monoisotopic): 783.4921 | AlogP: 6.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 170.90 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.96 | CX Basic pKa: ┄ | CX LogP: 6.90 | CX LogD: 6.90 |
| Aromatic Rings: ┄ | Heavy Atoms: 56 | QED Weighted: 0.15 | Np Likeness Score: 1.79 |
| 1. Oleksak P, Nepovimova E, Chrienova Z, Musilek K, Patocka J, Kuca K.. (2022) Contemporary mTOR inhibitor scaffolds to diseases breakdown: A patent review (2015-2021)., 238 [PMID:35688004] [10.1016/j.ejmech.2022.114498] |
Source(1):