ID: ALA3114827

Max Phase: Preclinical

Molecular Formula: C13H14ClN3O4S

Molecular Weight: 307.33

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cl.Cn1cc(CCN)c2c1C(=O)C1=C(NC=CS1(=O)=O)C2=O

Standard InChI:  InChI=1S/C13H13N3O4S.ClH/c1-16-6-7(2-3-14)8-10(16)12(18)13-9(11(8)17)15-4-5-21(13,19)20;/h4-6,15H,2-3,14H2,1H3;1H

Standard InChI Key:  IUDMMTZHCOPRCG-UHFFFAOYSA-N

Associated Targets(Human)

NFF 353 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum 966862 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 307.33Molecular Weight (Monoisotopic): 307.0627AlogP: -0.39#Rotatable Bonds: 2
Polar Surface Area: 111.26Molecular Species: BASEHBA: 7HBD: 2
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 8.86CX LogP: -1.84CX LogD: -3.30
Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.77Np Likeness Score: 1.09

References

1. Pouwer RH, Deydier SM, Le PV, Schwartz BD, Franken NC, Davis RA, Coster MJ, Charman SA, Edstein MD, Skinner-Adams TS, Andrews KT, Jenkins ID, Quinn RJ..  (2014)  Total synthesis of thiaplakortone a: derivatives as metabolically stable leads for the treatment of malaria.,  (2): [PMID:24900794] [10.1021/ml400447v]

Source