ID: ALA5285148

Max Phase: Preclinical

Molecular Formula: C28H41NO7

Molecular Weight: 503.64

Names and Identifiers

Canonical SMILES:  CC(O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)c1ccc(CN2CCOCC2)c(O)c1

Standard InChI:  InChI=1S/C28H41NO7/c1-17-5-8-23-18(2)25(33-26-28(23)22(17)9-10-27(4,34-26)35-36-28)32-19(3)20-6-7-21(24(30)15-20)16-29-11-13-31-14-12-29/h6-7,15,17-19,22-23,25-26,30H,5,8-14,16H2,1-4H3/t17-,18-,19?,22+,23+,25+,26-,27-,28-/m1/s1

Standard InChI Key:  QPCQZWPHWUHSCI-GSHVLGPMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5285148

   ---

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: 503.64

Molecular Weight (Monoisotopic): 503.2883

AlogP: 4.51

#Rotatable Bonds: 5

Polar Surface Area: 78.85

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.61

CX Basic pKa: 7.18

CX LogP: 4.85

CX LogD: 4.78

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.59

Np Likeness Score: 1.68

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