ID: ALA5218786

Max Phase: Preclinical

Molecular Formula: C47H73NO11

Molecular Weight: 828.10

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](OC)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/C47H73NO11/c1-29-14-10-9-11-15-31(3)42(56-7)27-36-20-18-34(6)47(55,59-36)44(52)45(53)48-23-13-12-16-37(48)46(54)58-41(22-17-30(2)39(50)28-40(51)32(4)24-29)33(5)25-35-19-21-38(49)43(26-35)57-8/h9-11,14-15,17,29,32-39,41-43,49-50,55H,12-13,16,18-28H2,1-8H3/b11-9+,14-10+,30-17+,31-15+/t29-,32-,33-,34-,35+,36+,37+,38-,39+,41?,42-,43-,47-/m1/s1

Standard InChI Key:  BIRKEUPFPRWKIB-CSQJBACXSA-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: 828.10

Molecular Weight (Monoisotopic): 827.5184

AlogP: 6.35

#Rotatable Bonds: 5

Polar Surface Area: 169.13

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.96

CX Basic pKa:

CX LogP: 7.11

CX LogD: 7.11

Aromatic Rings: 0

Heavy Atoms: 59

QED Weighted: 0.16

Np Likeness Score: 2.00

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