6,6'-Dichloro-4,4'-dimethyl-[2,2']bi[benzo[b]thiophenylidene]-3,3'-dione

ID: ALA45343

Chembl Id: CHEMBL45343

Max Phase: Preclinical

Molecular Formula: C18H10Cl2O2S2

Molecular Weight: 393.32

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)cc2c1C(=O)/C(=C1\Sc3cc(Cl)cc(C)c3C1=O)S2

Standard InChI:  InChI=1S/C18H10Cl2O2S2/c1-7-3-9(19)5-11-13(7)15(21)17(23-11)18-16(22)14-8(2)4-10(20)6-12(14)24-18/h3-6H,1-2H3/b18-17+

Standard InChI Key:  NDDLLTAIKYHPOD-ISLYRVAYSA-N

Alternative Forms

  1. Parent:

    ALA45343

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Associated Targets(Human)

CTRC Tchem Chymotrypsin C (381 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLB1 Tchem Beta-galactosidase (339 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DHFR Dihydrofolate reductase (392 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Alpha-chymotrypsin (819 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

Calculated Properties

Molecular Weight: 393.32Molecular Weight (Monoisotopic): 391.9499AlogP: 6.10#Rotatable Bonds:
Polar Surface Area: 34.14Molecular Species: HBA: 4HBD:
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.28CX LogD: 5.28
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.51Np Likeness Score: -0.40

References

1. McGovern SL, Caselli E, Grigorieff N, Shoichet BK..  (2002)  A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening.,  45  (8): [PMID:11931626] [10.1021/jm010533y]

Source