ID: ALA5219729

Max Phase: Preclinical

Molecular Formula: C60H96N2O15

Molecular Weight: 1085.43

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]1OCCCN1CCOC[C@@H]1C

Standard InChI:  InChI=1S/C60H96N2O15/c1-38-17-12-11-13-18-39(2)51(75-30-27-63)35-47-22-20-44(7)60(70,77-47)57(67)58(68)62-25-15-14-19-48(62)59(69)76-52(36-49(64)40(3)32-43(6)55(66)56(72-10)54(65)42(5)31-38)41(4)33-46-21-23-50(53(34-46)71-9)74-28-16-24-61-26-29-73-37-45(61)8/h11-13,17-18,32,38,40-42,44-48,50-53,55-56,63,66,70H,14-16,19-31,33-37H2,1-10H3/b13-11+,17-12+,39-18+,43-32+/t38-,40-,41-,42-,44-,45+,46+,47+,48+,50-,51?,52+,53-,55-,56+,60-/m1/s1

Standard InChI Key:  MHUXWVXSHPKHOH-UMFRNSKPSA-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: 1085.43

Molecular Weight (Monoisotopic): 1084.6811

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