(3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl 4-((3-(1-((2S,3S,5R)-5-(2,5-dimethyl-4-oxo-3,4-dihydropyrimidin-1(2H)-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)phenyl)amino)-4-oxobutanoate

ID: ALA5266373

Chembl Id: CHEMBL5266373

Max Phase: Preclinical

Molecular Formula: C38H50N6O10

Molecular Weight: 750.85

Names and Identifiers

Canonical SMILES:  CC1=CN([C@H]2C[C@H](n3cc(-c4cccc(NC(=O)CCC(=O)O[C@@H]5O[C@@H]6O[C@@]7(C)CC[C@H]8[C@H](C)CC[C@@H]([C@H]5C)[C@@]68OO7)c4)nn3)[C@@H](CO)O2)C(C)NC1=O

Standard InChI:  InChI=1S/C38H50N6O10/c1-20-9-10-27-22(3)35(51-36-38(27)26(20)13-14-37(5,52-36)53-54-38)50-33(47)12-11-31(46)40-25-8-6-7-24(15-25)28-18-44(42-41-28)29-16-32(49-30(29)19-45)43-17-21(2)34(48)39-23(43)4/h6-8,15,17-18,20,22-23,26-27,29-30,32,35-36,45H,9-14,16,19H2,1-5H3,(H,39,48)(H,40,46)/t20-,22-,23?,26+,27+,29+,30-,32-,35-,36-,37-,38-/m1/s1

Standard InChI Key:  SWPJIMRGYNLSKW-ZHXPIAJRSA-N

Alternative Forms

1. Parent:

   

   ALA5266373

   ---

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

Calculated Properties

Molecular Weight: 750.85

Molecular Weight (Monoisotopic): 750.3588

AlogP: 3.75

#Rotatable Bonds: 9

Polar Surface Area: 184.83

Molecular Species: NEUTRAL

HBA: 14

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.05

CX Basic pKa:

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 2

Heavy Atoms: 54

QED Weighted: 0.25

Np Likeness Score: 1.09

References

1. Gao F, Sun Z, Kong F, Xiao J..  (2020)  Artemisinin-derived hybrids and their anticancer activity.,  188  [PMID:31945642] [10.1016/j.ejmech.2020.112044]

Source

Source(1):

• Scientific Literature