ID: ALA5219300

Chembl Id: CHEMBL5219300

PubChem CID: 168298441

Max Phase: Preclinical

Molecular Formula: C89H124N20O17

Molecular Weight: 1746.09

Names and Identifiers

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](O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)/C(=N\OCc2cn(-c3cnc(N4CCN(c5ncc(C(=O)NCCOCCC(=O)NCCCCn6nc(-c7ccc8oc(N)nc8c7)c7c(N)ncnc76)cn5)CC4)nc3)nn2)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C

Standard InChI:  InChI=1S/C89H124N20O17/c1-53-19-13-11-12-14-20-54(2)71(119-8)44-65-25-22-59(7)89(118,126-65)80(114)84(116)107-31-17-15-21-67(107)85(117)124-72(56(4)41-60-23-26-68(110)73(42-60)120-9)45-69(111)55(3)40-58(6)78(113)79(121-10)76(57(5)39-53)103-123-51-63-50-109(104-101-63)64-48-96-88(97-49-64)106-35-33-105(34-36-106)87-94-46-62(47-95-87)83(115)93-30-38-122-37-28-74(112)92-29-16-18-32-108-82-75(81(90)98-52-99-82)77(102-108)61-24-27-70-66(43-61)100-86(91)125-70/h11-14,20,24,27,40,43,46-50,52-53,55-57,59-60,65,67-69,71-73,78-79,110-111,113,118H,15-19,21-23,25-26,28-39,41-42,44-45,51H2,1-10H3,(H2,91,100)(H,92,112)(H,93,115)(H2,90,98,99)/b13-11-,14-12+,54-20+,58-40+,103-76-/t53-,55-,56-,57-,59-,60+,65+,67+,68-,69-,71+,72+,73-,78-,79+,89-/m1/s1

Standard InChI Key:  IWKRNANVYFPJQY-SKKXZCMUSA-N

Alternative Forms

1. Parent:

   

   ALA5219300

   ---

Molecule Features

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

Calculated Properties

Molecular Weight: 1746.09

Molecular Weight (Monoisotopic): 1744.9453

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:

References

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

Source(1):

• Scientific Literature