ID: ALA4451129

Max Phase: Preclinical

Molecular Formula: C14H13NO6S3

Molecular Weight: 387.46

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CSc1c(NS(=O)(=O)c2cccs2)cc(O)c(O)c1/C=C/C(=O)O

Standard InChI:  InChI=1S/C14H13NO6S3/c1-22-14-8(4-5-11(17)18)13(19)10(16)7-9(14)15-24(20,21)12-3-2-6-23-12/h2-7,15-16,19H,1H3,(H,17,18)/b5-4+

Standard InChI Key:  JQYSICRLEJDGSG-SNAWJCMRSA-N

Associated Targets(Human)

NCI-H1975 4994 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Connector enhancer of kinase suppressor of ras 1 225 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase AKT 9192 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

NCI-H226 44470 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Pleckstrin 16 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

A549 127892 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

NCI-H1373 66 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 387.46Molecular Weight (Monoisotopic): 386.9905AlogP: 2.78#Rotatable Bonds: 6
Polar Surface Area: 123.93Molecular Species: ACIDHBA: 7HBD: 4
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: 2.73CX Basic pKa: CX LogP: 2.59CX LogD: -1.74
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.26Np Likeness Score: -0.82

References

1.  (2018)  Methods and compositions for inhibiting cnksr1, 

Source