Methyl 6-chloro-2-({2-[(5-chloropyridin-2-yl)amino]-2-oxoetil}tio)-1H-benzimidazole-5-carboxilate

ID: ALA4434815

Chembl Id: CHEMBL4434815

PubChem CID: 155510725

Max Phase: Preclinical

Molecular Formula: C16H12Cl2N4O3S

Molecular Weight: 411.27

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc2nc(SCC(=O)Nc3ccc(Cl)cn3)[nH]c2cc1Cl

Standard InChI:  InChI=1S/C16H12Cl2N4O3S/c1-25-15(24)9-4-11-12(5-10(9)18)21-16(20-11)26-7-14(23)22-13-3-2-8(17)6-19-13/h2-6H,7H2,1H3,(H,20,21)(H,19,22,23)

Standard InChI Key:  QFGNIGSPSBIQKC-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4434815

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Associated Targets(Human)

TPI1 Tbio Triosephosphate isomerase (22 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Triosephosphate isomerase, glycosomal (493 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trypanosoma cruzi (99888 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
J774 (3120 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

Calculated Properties

Molecular Weight: 411.27Molecular Weight (Monoisotopic): 410.0007AlogP: 3.78#Rotatable Bonds: 5
Polar Surface Area: 96.97Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 9.44CX Basic pKa: 3.12CX LogP: 3.76CX LogD: 3.76
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.49Np Likeness Score: -2.39

References

1. Velázquez-López JM, Hernández-Campos A, Yépez-Mulia L, Téllez-Valencia A, Flores-Carrillo P, Nieto-Meneses R, Castillo R..  (2016)  Synthesis and trypanocidal activity of novel benzimidazole derivatives.,  26  (17): [PMID:27503677] [10.1016/j.bmcl.2015.08.018]

Source