ID: ALA5218757

Max Phase: Preclinical

Molecular Formula: C45H69NO10

Molecular Weight: 784.04

Representations

Canonical SMILES:  C/C1=C\C=C\C=C\[C@@H](C)C[C@@H](C)C(=O)C[C@H](O)/C(C)=C/CC([C@H](C)C[C@H]2CC[C@H](O)CC2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H]1O

Standard InChI:  InChI=1S/C45H69NO10/c1-28-12-8-7-9-13-29(2)38(48)26-36-21-16-33(6)45(54,56-36)42(51)43(52)46-23-11-10-14-37(46)44(53)55-41(32(5)25-34-17-19-35(47)20-18-34)22-15-30(3)39(49)27-40(50)31(4)24-28/h7-9,12-13,15,28,31-39,41,47-49,54H,10-11,14,16-27H2,1-6H3/b9-7+,12-8+,29-13+,30-15+/t28-,31-,32-,33-,34-,35-,36+,37+,38-,39+,41?,45-/m1/s1

Standard InChI Key:  DGWUXIHPPFQIAG-NYIDMDDSSA-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: 784.04

Molecular Weight (Monoisotopic): 783.4921

AlogP: 6.07

#Rotatable Bonds: 3

Polar Surface Area: 170.90

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.96

CX Basic pKa:

CX LogP: 6.90

CX LogD: 6.90

Aromatic Rings: 0

Heavy Atoms: 56

QED Weighted: 0.15

Np Likeness Score: 1.79

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