(1-((2S,3S,5S)-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 ((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) succinate

ID: ALA5316193

Chembl Id: CHEMBL5316193

Max Phase: Preclinical

Molecular Formula: C32H43N5O12

Molecular Weight: 689.72

Names and Identifiers

Canonical SMILES:  Cc1cn([C@H]2C[C@H](n3cc(COC(=O)CCC(=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/C32H43N5O12/c1-16-5-6-21-18(3)28(46-29-32(21)20(16)9-10-31(4,47-29)48-49-32)45-26(40)8-7-25(39)43-15-19-13-37(35-34-19)22-11-24(44-23(22)14-38)36-12-17(2)27(41)33-30(36)42/h12-13,16,18,20-24,28-29,38H,5-11,14-15H2,1-4H3,(H,33,41,42)/t16-,18-,20+,21+,22+,23-,24-,28-,29-,31-,32-/m1/s1

Standard InChI Key:  GABIIRGPDXXDDI-LACVDWCXSA-N

Alternative Forms

1. Parent:

   

   ALA5316193

   ---

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: 689.72

Molecular Weight (Monoisotopic): 689.2908

AlogP: 1.53

#Rotatable Bonds: 9

Polar Surface Area: 204.55

Molecular Species: NEUTRAL

HBA: 16

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.96

CX Basic pKa:

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.28

Np Likeness Score: 1.46

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