ID: ALA5287926

Max Phase: Preclinical

Molecular Formula: C19H31NO6S

Molecular Weight: 401.53

Associated Items:

Representations

Canonical SMILES:  C[C@@H]1CC[C@H]2[C@@H](C)C(N3CCS(=O)(=O)CC3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4

Standard InChI:  InChI=1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15+,16?,17-,18+,19-/m1/s1

Standard InChI Key:  FDMUNKXWYMSZIR-BYPUTIKFSA-N

Associated Targets(non-human)

Plasmodium berghei 192651 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Plasmodium yoelii 6656 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Plasmodium falciparum 966862 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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

Properties

Molecular Weight: 401.53Molecular Weight (Monoisotopic): 401.1872AlogP: 1.92#Rotatable Bonds: 1
Polar Surface Area: 74.30Molecular Species: NEUTRALHBA: 7HBD: 0
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 2.06CX LogP: 2.21CX LogD: 2.21
Aromatic Rings: 0Heavy Atoms: 27QED Weighted: 0.62Np Likeness Score: 2.13

References

1. Sharma B, Singh P, Singh AK, Awasthi SK..  (2021)  Advancement of chimeric hybrid drugs to cure malaria infection: An overview with special emphasis on endoperoxide pharmacophores.,  219  [PMID:33989911] [10.1016/j.ejmech.2021.113408]

Source