ID: ALA5220263

Chembl Id: CHEMBL5220263

PubChem CID: 168298866

Max Phase: Preclinical

Molecular Formula: C92H138N12O21S

Molecular Weight: 1780.25

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](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cccc(C(=O)NC6=NCCS6)c5)c5c(N)ncnc54)nn3)[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/C92H138N12O21S/c1-61-22-13-11-12-14-23-62(2)76(114-8)57-72-30-28-67(7)92(113,125-72)85(109)89(111)103-35-18-15-27-73(103)90(112)124-77(58-74(105)63(3)53-66(6)83(108)84(116-10)82(107)65(5)52-61)64(4)54-68-29-31-75(78(55-68)115-9)123-38-20-16-26-71-59-102(101-99-71)37-40-118-42-44-120-46-48-122-50-49-121-47-45-119-43-41-117-39-32-79(106)94-33-17-19-36-104-87-80(86(93)96-60-97-87)81(100-104)69-24-21-25-70(56-69)88(110)98-91-95-34-51-126-91/h11-14,21,23-25,53,56,59-61,63-65,67-68,72-73,75-78,83-84,108,113H,15-20,22,26-52,54-55,57-58H2,1-10H3,(H,94,106)(H2,93,96,97)(H,95,98,110)/b13-11-,14-12+,62-23+,66-53+/t61-,63-,64-,65-,67-,68+,72+,73+,75-,76+,77+,78-,83-,84+,92-/m1/s1

Standard InChI Key:  RTNIDVIKBKRJNV-FEIHLVJKSA-N

Alternative Forms

1. Parent:

   

   ALA5220263

   ---

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: 1780.25

Molecular Weight (Monoisotopic): 1778.9820

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