ID: ALA5220505
PubChem CID: 154661257
Max Phase: Preclinical
Molecular Formula: C61H90N2O15
Molecular Weight: 1091.39
Associated Items:
Canonical SMILES: CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)C(OCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OC(=O)NCCc1ccccc1
Standard InChI: InChI=1S/C61H90N2O15/c1-38-18-12-10-13-19-39(2)51(75-31-30-64)36-47-25-23-44(7)61(72,78-47)57(68)58(69)63-29-17-16-22-48(63)59(70)76-52(37-49(65)40(3)33-43(6)55(67)56(74-9)54(66)42(5)32-38)41(4)34-46-24-26-50(53(35-46)73-8)77-60(71)62-28-27-45-20-14-11-15-21-45/h10-15,18-21,33,38,40-42,44,46-48,50-53,55-56,64,67,72H,16-17,22-32,34-37H2,1-9H3,(H,62,71)/b13-10+,18-12+,39-19+,43-33+/t38-,40-,41-,42-,44-,46+,47+,48+,50-,51?,52+,53-,55-,56+,61-/m1/s1
Standard InChI Key: QCTFVKSUOJNDIU-PKWAGSGHSA-N
Molfile:
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 1091.39 | Molecular Weight (Monoisotopic): 1090.6341 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 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):