ID: ALA5220296

Chembl Id: CHEMBL5220296

PubChem CID: 168299214

Max Phase: Preclinical

Molecular Formula: C100H152N12O23

Molecular Weight: 1890.38

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](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)N2CCc3cc(Cn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)ccc3C2)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C

Standard InChI:  InChI=1S/C100H152N12O23/c1-65-20-15-13-14-16-21-66(2)83(121-10)58-77-28-23-71(7)100(120,135-77)93(117)96(118)111-35-18-17-22-79(111)97(119)133-84(68(4)54-72-25-29-82(85(56-72)122-11)130-38-19-34-109-37-41-131-99(8,9)63-109)59-80(113)67(3)53-70(6)91(116)92(123-12)89(69(5)52-65)108-132-62-86(114)103-33-40-125-43-45-127-47-49-129-51-50-128-48-46-126-44-42-124-39-32-87(115)110-36-31-74-55-73(24-26-76(74)61-110)60-112-95-88(94(101)104-64-105-95)90(107-112)75-27-30-81-78(57-75)106-98(102)134-81/h13-16,21,24,26-27,30,53,55,57,64-65,67-69,71-72,77,79-80,82-85,89,91-92,108,113,116,120H,17-20,22-23,25,28-29,31-52,54,56,58-63H2,1-12H3,(H2,102,106)(H,103,114)(H2,101,104,105)/b15-13-,16-14+,66-21+,70-53+/t65-,67-,68-,69-,71-,72+,77+,79+,80-,82-,83+,84+,85-,89?,91-,92+,100-/m1/s1

Standard InChI Key:  ZBPSKLNSJKJKLB-XRLYFYKLSA-N

Alternative Forms

1. Parent:

   

   ALA5220296

   ---

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: 1890.38

Molecular Weight (Monoisotopic): 1889.1093

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