TCMDC-141587

ID: ALA588564

Chembl Id: CHEMBL588564

Cas Number: 2102672-22-8

PubChem CID: 44536362

Max Phase: Preclinical

Molecular Formula: C16H8ClF6N3O

Molecular Weight: 407.70

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: TCMDC-141587 | TCMDC-141587 | DK419|2102672-22-8|TCMDC-141587|6-chloro-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide|CHEMBL588564|SCHEMBL19064507|SCHEMBL23512180|MWNNIGRGNSXNEA-UHFFFAOYSA-N|GLXC-26427|AKOS040741648|CID 44536362|MS-26998|HY-112799|CS-0065701

Canonical SMILES:  O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc2nc(C(F)(F)F)[nH]c12

Standard InChI:  InChI=1S/C16H8ClF6N3O/c17-8-5-10(12-11(6-8)25-14(26-12)16(21,22)23)13(27)24-9-3-1-7(2-4-9)15(18,19)20/h1-6H,(H,24,27)(H,25,26)

Standard InChI Key:  MWNNIGRGNSXNEA-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA588564

    CID 44536362

Associated Targets(Human)

HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCD-841CoN (99 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRKAA2 Tchem AMP-activated protein kinase, AMPK (12273 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SW948 (147 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HT-29 (80576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SW480 (6023 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DLD-1 (17511 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FZD1 Tchem Frizzled-1 (143 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 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: 407.70Molecular Weight (Monoisotopic): 407.0260AlogP: 5.51#Rotatable Bonds: 2
Polar Surface Area: 57.78Molecular Species: NEUTRALHBA: 2HBD: 2
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 8.13CX Basic pKa: 1.67CX LogP: 5.09CX LogD: 5.02
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.55Np Likeness Score: -1.51

References

1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF..  (2010)  Thousands of chemical starting points for antimalarial lead identification.,  465  (7296): [PMID:20485427] [10.1038/nature09107]
2. Wang J, Mook RA, Ren XR, Zhang Q, Jing G, Lu M, Spasojevic I, Lyerly HK, Hsu D, Chen W..  (2018)  Identification of DK419, a potent inhibitor of Wnt/β-catenin signaling and colorectal cancer growth.,  26  (20): [PMID:30274939] [10.1016/j.bmc.2018.09.016]