ID: ALA5219511

Chembl Id: CHEMBL5219511

PubChem CID: 168298326

Max Phase: Preclinical

Molecular Formula: C100H152N12O22

Molecular Weight: 1874.38

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)CC[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/C100H152N12O22/c1-66-20-15-13-14-16-21-68(3)84(120-10)60-78-29-24-72(7)100(119,134-78)93(116)96(117)111-37-18-17-22-80(111)97(118)132-81(69(4)56-73-26-31-83(85(58-73)121-11)129-40-19-36-109-39-43-130-99(8,9)64-109)30-23-67(2)55-71(6)91(115)92(122-12)89(70(5)54-66)108-131-63-86(113)103-35-42-124-45-47-126-49-51-128-53-52-127-50-48-125-46-44-123-41-34-87(114)110-38-33-75-57-74(25-27-77(75)62-110)61-112-95-88(94(101)104-65-105-95)90(107-112)76-28-32-82-79(59-76)106-98(102)133-82/h13-16,21,25,27-28,32,55,57,59,65-67,69-70,72-73,78,80-81,83-85,89,91-92,108,115,119H,17-20,22-24,26,29-31,33-54,56,58,60-64H2,1-12H3,(H2,102,106)(H,103,113)(H2,101,104,105)/b15-13-,16-14+,68-21+,71-55+/t66-,67+,69-,70-,72-,73+,78+,80+,81+,83-,84+,85-,89?,91-,92+,100-/m1/s1

Standard InChI Key:  VWPZPJAVDZTKTH-LXFLLOALSA-N

Alternative Forms

1. Parent:

   

   ALA5219511

   ---

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: 1874.38

Molecular Weight (Monoisotopic): 1873.1144

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