ID: ALA5289644

Max Phase: Preclinical

Molecular Formula: C37H55NO14

Molecular Weight: 737.84

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@@H](OCC(CO[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)=NOC(=O)CCC(=O)O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

Standard InChI:  InChI=1S/C37H55NO14/c1-19-7-9-26-21(3)30(44-32-36(26)24(19)13-15-34(5,46-32)49-51-36)42-17-23(38-48-29(41)12-11-28(39)40)18-43-31-22(4)27-10-8-20(2)25-14-16-35(6)47-33(45-31)37(25,27)52-50-35/h19-22,24-27,30-33H,7-18H2,1-6H3,(H,39,40)/t19-,20-,21-,22-,24+,25+,26+,27+,30+,31+,32-,33-,34+,35+,36-,37-/m1/s1

Standard InChI Key:  XQPNODCMIDTOSI-ODURQNKRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5289644

   ---

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: 737.84

Molecular Weight (Monoisotopic): 737.3623

AlogP: 5.20

#Rotatable Bonds: 10

Polar Surface Area: 168.26

Molecular Species: ACID

HBA: 14

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.64

CX Basic pKa: ┄

CX LogP: 6.45

CX LogD: 3.12

Aromatic Rings: ┄

Heavy Atoms: 52

QED Weighted: 0.13

Np Likeness Score: 1.45

References

1. Patel OPS, Beteck RM, Legoabe LJ..  (2021)  Exploration of artemisinin derivatives and synthetic peroxides in antimalarial drug discovery research.,  213  [PMID:33508479] [10.1016/j.ejmech.2021.113193]

Source

Source(1):

• Scientific Literature