ID: ALA5281458

Chembl Id: CHEMBL5281458

Max Phase: Preclinical

Molecular Formula: C29H40ClN3O5

Molecular Weight: 546.11

Associated Items:

Names and Identifiers

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

Alternative Forms

  1. Parent:

    ALA5281458

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium vinckei (20 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 546.11Molecular Weight (Monoisotopic): 545.2656AlogP: 5.50#Rotatable Bonds: 9
Polar Surface Area: 83.10Molecular Species: BASEHBA: 8HBD: 2
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.59CX LogP: 5.21CX LogD: 2.81
Aromatic Rings: 2Heavy Atoms: 38QED Weighted: 0.32Np 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