ID: ALA5220401
Chembl Id: CHEMBL5220401
PubChem CID: 168298638
Max Phase: Preclinical
Molecular Formula: C95H150N12O23
Molecular Weight: 1828.31
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)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCN3CCOC(C)(C)C3)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(NOCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N2CCC(n3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)CC2)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
Standard InChI: InChI=1S/C95H150N12O23/c1-62-20-15-13-14-16-21-63(2)78(116-10)57-72-26-23-68(7)95(115,130-72)88(112)91(113)106-34-18-17-22-74(106)92(114)128-79(65(4)54-69-24-27-77(80(55-69)117-11)125-38-19-33-104-37-41-126-94(8,9)60-104)58-75(108)64(3)53-67(6)86(111)87(118-12)84(66(5)52-62)103-127-59-81(109)98-32-40-120-43-45-122-47-49-124-51-50-123-48-46-121-44-42-119-39-31-82(110)105-35-29-71(30-36-105)107-90-83(89(96)99-61-100-90)85(102-107)70-25-28-76-73(56-70)101-93(97)129-76/h13-16,21,25,28,53,56,61-62,64-66,68-69,71-72,74-75,77-80,84,86-87,103,108,111,115H,17-20,22-24,26-27,29-52,54-55,57-60H2,1-12H3,(H2,97,101)(H,98,109)(H2,96,99,100)/b15-13-,16-14+,63-21+,67-53+/t62-,64-,65-,66-,68-,69+,72+,74+,75-,77-,78+,79+,80-,84?,86-,87+,95-/m1/s1
Standard InChI Key: PSBRTVBGCMNBIN-SAJNNVQISA-N
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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: | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 1828.31 | Molecular Weight (Monoisotopic): 1827.0937 | 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):
