ID: ALA5220505

Max Phase: Preclinical

Molecular Formula: C61H90N2O15

Molecular Weight: 1091.39

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(OCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OC(=O)NCCc1ccccc1

Standard InChI:  InChI=1S/C61H90N2O15/c1-38-18-12-10-13-19-39(2)51(75-31-30-64)36-47-25-23-44(7)61(72,78-47)57(68)58(69)63-29-17-16-22-48(63)59(70)76-52(37-49(65)40(3)33-43(6)55(67)56(74-9)54(66)42(5)32-38)41(4)34-46-24-26-50(53(35-46)73-8)77-60(71)62-28-27-45-20-14-11-15-21-45/h10-15,18-21,33,38,40-42,44,46-48,50-53,55-56,64,67,72H,16-17,22-32,34-37H2,1-9H3,(H,62,71)/b13-10+,18-12+,39-19+,43-33+/t38-,40-,41-,42-,44-,46+,47+,48+,50-,51?,52+,53-,55-,56+,61-/m1/s1

Standard InChI Key:  QCTFVKSUOJNDIU-PKWAGSGHSA-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: 1091.39

Molecular Weight (Monoisotopic): 1090.6341

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