ID: ALA5279124

Max Phase: Preclinical

Molecular Formula: C28H38ClN3O5

Molecular Weight: 532.08

Representations

Canonical SMILES:  C[C@H]1[C@@H](OCCNCCNc2ccnc3cc(Cl)ccc23)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

Standard InChI:  InChI=1S/C28H38ClN3O5/c1-17-4-7-22-18(2)25(34-26-28(22)21(17)8-10-27(3,35-26)36-37-28)33-15-14-30-12-13-32-23-9-11-31-24-16-19(29)5-6-20(23)24/h5-6,9,11,16-18,21-22,25-26,30H,4,7-8,10,12-15H2,1-3H3,(H,31,32)/t17-,18-,21+,22+,25+,26-,27+,28-/m1/s1

Standard InChI Key:  ASCTYTFUZJAWHG-ZGWKKLADSA-N

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

Properties

Molecular Weight: 532.08

Molecular Weight (Monoisotopic): 531.2500

AlogP: 5.11

#Rotatable Bonds: 8

Polar Surface Area: 83.10

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.98

CX LogP: 5.15

CX LogD: 3.36

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: 1.46

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