ID: ALA5281458

Max Phase: Preclinical

Molecular Formula: C29H40ClN3O5

Molecular Weight: 546.11

Representations

Canonical SMILES:  C[C@H]1[C@@H](OCCNCCCNc2ccnc3cc(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/C29H40ClN3O5/c1-18-5-8-23-19(2)26(35-27-29(23)22(18)9-11-28(3,36-27)37-38-29)34-16-15-31-12-4-13-32-24-10-14-33-25-17-20(30)6-7-21(24)25/h6-7,10,14,17-19,22-23,26-27,31H,4-5,8-9,11-13,15-16H2,1-3H3,(H,32,33)/t18-,19-,22+,23+,26+,27-,28+,29-/m1/s1

Standard InChI Key:  YWIIWXLVEZBANL-GURWGXRLSA-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: 546.11

Molecular Weight (Monoisotopic): 545.2656

AlogP: 5.50

#Rotatable Bonds: 9

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: 9.59

CX LogP: 5.21

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.32

Np Likeness Score: 1.44

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