ID: ALA5219477

Max Phase: Preclinical

Molecular Formula: C56H89NO14S2

Molecular Weight: 1064.46

Representations

Canonical SMILES:  CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=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)[C@@H](OCCSCCSCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O

Standard InChI:  InChI=1S/C56H89NO14S2/c1-35-15-11-10-12-16-36(2)47(69-24-26-73-28-27-72-25-23-58)33-43-20-18-41(7)56(66,71-43)53(63)54(64)57-22-14-13-17-44(57)55(65)70-48(38(4)31-42-19-21-45(59)49(32-42)67-8)34-46(60)37(3)30-40(6)51(62)52(68-9)50(61)39(5)29-35/h10-12,15-16,30,35,37-39,41-45,47-49,51-52,58-59,62,66H,13-14,17-29,31-34H2,1-9H3/b12-10+,15-11+,36-16+,40-30+/t35-,37-,38-,39-,41-,42+,43+,44+,45-,47+,48+,49-,51-,52+,56-/m1/s1

Standard InChI Key:  FFLDLTVATCIHHJ-SJLQVODTSA-N

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

Properties

Molecular Weight: 1064.46

Molecular Weight (Monoisotopic): 1063.5724

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