(6-Bromoimidazo[1,2-a]pyridin-3-yl)(4-(dimethylamino)-2-((4-methoxyphenyl)amino)-thiazole-5-yl)methanone

ID: ALA4215065

Chembl Id: CHEMBL4215065

PubChem CID: 145974861

Max Phase: Preclinical

Molecular Formula: C20H18BrN5O2S

Molecular Weight: 472.37

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2nc(N(C)C)c(C(=O)c3cnc4ccc(Br)cn34)s2)cc1

Standard InChI:  InChI=1S/C20H18BrN5O2S/c1-25(2)19-18(17(27)15-10-22-16-9-4-12(21)11-26(15)16)29-20(24-19)23-13-5-7-14(28-3)8-6-13/h4-11H,1-3H3,(H,23,24)

Standard InChI Key:  BYXWJHSQGHLLNF-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4215065

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Associated Targets(Human)

A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U-87 MG (3946 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Peritoneal macrophage (22 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: 472.37Molecular Weight (Monoisotopic): 471.0365AlogP: 4.60#Rotatable Bonds: 6
Polar Surface Area: 71.76Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.36CX Basic pKa: 4.47CX LogP: 4.37CX LogD: 4.37
Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.41Np Likeness Score: -1.75

References

1. Vasu KK, Digwal CS, Pandya AN, Pandya DH, Sharma JA, Patel S, Agarwal M..  (2017)  Imidazo[1,2-a]pyridines linked with thiazoles/thiophene motif through keto spacer as potential cytotoxic agents and NF-κB inhibitors.,  27  (24): [PMID:29138027] [10.1016/j.bmcl.2017.10.060]

Source