ID: ALA5219513
PubChem CID: 168298328
Max Phase: Preclinical
Molecular Formula: C52H81NO13
Molecular Weight: 928.21
Associated Items:
Canonical SMILES: CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(O)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
Standard InChI: InChI=1S/C52H81NO13/c1-31-15-11-10-12-16-32(2)46(63-8)29-40-20-18-37(7)52(62,66-40)49(59)50(60)53-22-14-13-17-41(53)51(61)65-47(36(6)25-38-19-21-42(55)48(26-38)64-9)28-39(54)27-43(56)34(4)24-35(5)45(58)30-44(57)33(3)23-31/h10-12,15-16,24,31,33-34,36-42,45-48,54-55,58,62H,13-14,17-23,25-30H2,1-9H3/b12-10+,15-11+,32-16+,35-24+/t31-,33-,34-,36-,37-,38+,39?,40+,41+,42-,45+,46-,47?,48-,52-/m1/s1
Standard InChI Key: UHKOUPRMAKKTLW-XFTFGMQASA-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: 928.21 | Molecular Weight (Monoisotopic): 927.5708 | AlogP: 6.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 206.43 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 4 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.96 | CX Basic pKa: ┄ | CX LogP: 6.95 | CX LogD: 6.95 |
| Aromatic Rings: ┄ | Heavy Atoms: 66 | QED Weighted: 0.14 | Np Likeness Score: 1.96 |
| 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):