ID: ALA5220794

Max Phase: Preclinical

Molecular Formula: C46H71NO11

Molecular Weight: 814.07

Representations

Canonical SMILES:  CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](O)C2)C/C=C(\C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C

Standard InChI:  InChI=1S/C46H71NO11/c1-28-13-9-8-10-14-30(3)42(56-7)26-35-19-17-33(6)46(55,58-35)43(52)44(53)47-22-12-11-15-36(47)45(54)57-41(32(5)24-34-18-20-37(48)40(51)25-34)21-16-29(2)38(49)27-39(50)31(4)23-28/h8-10,13-14,16,28,31-38,40-42,48-49,51,55H,11-12,15,17-27H2,1-7H3/b10-8+,13-9+,29-16+,30-14+/t28-,31-,32-,33-,34+,35+,36+,37-,38+,40-,41?,42-,46-/m1/s1

Standard InChI Key:  VYNVOBLSAPTDQJ-WDUNXSFGSA-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: 814.07

Molecular Weight (Monoisotopic): 813.5027

AlogP: 5.70

#Rotatable Bonds: 4

Polar Surface Area: 180.13

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.96

CX Basic pKa:

CX LogP: 6.47

CX LogD: 6.47

Aromatic Rings: 0

Heavy Atoms: 58

QED Weighted: 0.16

Np Likeness Score: 1.97

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