(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 5-(((1-((2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl)amino)-3-methyl-5-oxopentanoate

ID: ALA5278163

Chembl Id: CHEMBL5278163

Max Phase: Preclinical

Molecular Formula: C34H48N6O11

Molecular Weight: 716.79

Names and Identifiers

Canonical SMILES:  Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)CC(C)CC(=O)O[C@@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C34H48N6O11/c1-17(11-28(43)47-30-20(4)23-7-6-18(2)22-8-9-33(5)49-31(48-30)34(22,23)51-50-33)10-26(42)35-13-21-15-40(38-37-21)24-12-27(46-25(24)16-41)39-14-19(3)29(44)36-32(39)45/h14-15,17-18,20,22-25,27,30-31,41H,6-13,16H2,1-5H3,(H,35,42)(H,36,44,45)/t17?,18-,20-,22+,23+,24+,25-,27-,30-,31-,33-,34-/m1/s1

Standard InChI Key:  UKIFPTULUWTWMP-TYDDSFCFSA-N

Alternative Forms

1. Parent:

   

   ALA5278163

   ---

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: 716.79

Molecular Weight (Monoisotopic): 716.3381

AlogP: 1.74

#Rotatable Bonds: 10

Polar Surface Area: 207.35

Molecular Species: NEUTRAL

HBA: 15

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.96

CX Basic pKa: 0.03

CX LogP: 2.51

CX LogD: 2.50

Aromatic Rings: 2

Heavy Atoms: 51

QED Weighted: 0.24

Np Likeness Score: 1.32

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