ID: ALA5218550
Chembl Id: CHEMBL5218550
PubChem CID: 168299632
Max Phase: Preclinical
Molecular Formula: C95H130N16O18
Molecular Weight: 1784.18
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](OCc3cccc(-c4cnc(N5CCN(C(=O)CCc6cn(CCOCCOCCC(=O)NCCCCn7nc(-c8ccc9nc(N)oc9c8)c8c(N)ncnc87)nn6)CC5)nc4)c3)[C@H](OC)C2)CC(=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\1C
Standard InChI: InChI=1S/C95H130N16O18/c1-59-20-13-11-12-14-21-60(2)77(121-8)52-72-29-25-65(7)95(120,129-72)88(117)91(118)110-35-17-15-24-74(110)92(119)127-78(53-75(112)61(3)47-64(6)86(116)87(123-10)85(115)63(5)46-59)62(4)48-66-26-31-76(80(50-66)122-9)126-57-67-22-19-23-68(49-67)70-54-99-94(100-55-70)108-39-37-107(38-40-108)82(114)32-28-71-56-109(106-104-71)41-43-125-45-44-124-42-33-81(113)98-34-16-18-36-111-90-83(89(96)101-58-102-90)84(105-111)69-27-30-73-79(51-69)128-93(97)103-73/h11-14,19,21-23,27,30,47,49,51,54-56,58-59,61-63,65-66,72,74,76-78,80,86-87,116,120H,15-18,20,24-26,28-29,31-46,48,50,52-53,57H2,1-10H3,(H2,97,103)(H,98,113)(H2,96,101,102)/b13-11-,14-12+,60-21+,64-47+/t59-,61-,62-,63-,65-,66+,72+,74+,76-,77+,78+,80-,86-,87+,95-/m1/s1
Standard InChI Key: YEBIJSJJDPYSFG-ALPBTGLPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 1784.18 | Molecular Weight (Monoisotopic): 1782.9749 | 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] |
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