ID: ALA5220568
Chembl Id: CHEMBL5220568
PubChem CID: 168299605
Max Phase: Preclinical
Molecular Formula: C96H144N12O22
Molecular Weight: 1818.27
Associated Items:
Canonical SMILES: COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)NCCOCCOCCNC(=O)CCOCCOCCOCCOCCn5cc(CCCCO[C@@H]6CC[C@@H](C[C@@H](C)[C@@H]7CC(=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)[C@@H](OC)C[C@@H]8CC[C@@H](C)[C@@](O)(O8)C(=O)C(=O)N8CCCC[C@H]8C(=O)O7)C[C@H]6OC)nn5)CC4)n4ncnc(N)c34)[nH]c12
Standard InChI: InChI=1S/C96H144N12O22/c1-62-21-14-12-13-15-22-63(2)80(119-9)58-74-33-27-68(7)96(117,130-74)90(113)94(115)107-38-18-16-25-76(107)95(116)129-81(59-77(109)64(3)54-67(6)88(112)89(121-11)87(111)66(5)53-62)65(4)55-69-28-34-78(82(56-69)120-10)128-40-19-17-24-73-60-106(105-104-73)39-44-125-48-50-127-52-51-126-49-45-122-41-35-83(110)98-36-42-123-46-47-124-43-37-99-93(114)71-31-29-70(30-32-71)92-103-85(86-91(97)100-61-101-108(86)92)75-57-72-23-20-26-79(118-8)84(72)102-75/h12-15,20,22-23,26,54,57,60-62,64-66,68-71,74,76,78,80-82,88-89,102,112,117H,16-19,21,24-25,27-53,55-56,58-59H2,1-11H3,(H,98,110)(H,99,114)(H2,97,100,101)/b14-12-,15-13+,63-22+,67-54+/t62-,64-,65-,66-,68-,69+,70-,71-,74+,76+,78-,80+,81+,82-,88-,89+,96-/m1/s1
Standard InChI Key: BULCAZWQSLGSEA-ZPJDDYFKSA-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: 1818.27 | Molecular Weight (Monoisotopic): 1817.0518 | 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):
