ID: ALA5290119

Chembl Id: CHEMBL5290119

Max Phase: Preclinical

Molecular Formula: C49H72ClN4O10+

Molecular Weight: 912.59

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@@H](OCCN2CC[N+](CCNc3ccnc4cc(Cl)ccc34)(CCO[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)CC2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

Standard InChI:  InChI=1S/C49H72ClN4O10/c1-30-7-11-38-32(3)42(57-44-48(38)36(30)13-16-46(5,59-44)61-63-48)55-27-22-53-20-24-54(25-21-53,23-19-52-40-15-18-51-41-29-34(50)9-10-35(40)41)26-28-56-43-33(4)39-12-8-31(2)37-14-17-47(6)60-45(58-43)49(37,39)64-62-47/h9-10,15,18,29-33,36-39,42-45H,7-8,11-14,16-17,19-28H2,1-6H3,(H,51,52)/q+1/t30-,31-,32-,33-,36+,37+,38+,39+,42+,43+,44-,45-,46+,47+,48-,49-/m1/s1

Standard InChI Key:  WVJZCGUVKWSZIR-DUIQPEGFSA-N

Alternative Forms

1. Parent:

   

   ALA5290119

   ---

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: 912.59

Molecular Weight (Monoisotopic): 911.4931

AlogP: 7.88

#Rotatable Bonds: 12

Polar Surface Area: 120.46

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 7.25

CX LogP: 4.53

CX LogD: 4.31

Aromatic Rings: 2

Heavy Atoms: 64

QED Weighted: 0.16

Np Likeness Score: 0.82

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