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5-(2-(5-Methoxy-quinoline-8-sulfonylamino)-phenyl)ethynyl))-3-methyl-pyridine-2-carboxylic Acid

ID: ALA5276884

Chembl Id: CHEMBL5276884

Max Phase: Preclinical

Molecular Formula: C25H19N3O5S

Molecular Weight: 473.51

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cnc(C(=O)O)c(C)c2)c2ncccc12

Standard InChI:  InChI=1S/C25H19N3O5S/c1-16-14-17(15-27-23(16)25(29)30)9-10-18-6-3-4-8-20(18)28-34(31,32)22-12-11-21(33-2)19-7-5-13-26-24(19)22/h3-8,11-15,28H,1-2H3,(H,29,30)

Standard InChI Key:  XBFZSSVCJZBCFQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5276884

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Associated Targets(Human)

SLC16A3 Tchem Monocarboxylate transporter 4 (196 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H358 (882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H441 (233 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 473.51Molecular Weight (Monoisotopic): 473.1045AlogP: 3.85#Rotatable Bonds: 5
Polar Surface Area: 118.48Molecular Species: ACIDHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 1.23CX Basic pKa: 4.16CX LogP: 3.92CX LogD: 0.04
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.42Np Likeness Score: -1.11

References

1. Heinrich T, Sala-Hojman A, Ferretti R, Petersson C, Minguzzi S, Gondela A, Ramaswamy S, Bartosik A, Czauderna F, Crowley L, Wahra P, Schilke H, Böpple P, Dudek Ł, Leś M, Niedziejko P, Olech K, Pawlik H, Włoszczak Ł, Zuchowicz K, Suarez Alvarez JR, Martyka J, Sitek E, Mikulski M, Szczęśniak J, Jäckel S, Krier M, Król M, Wegener A, Gałęzowski M, Nowak M, Becker F, Herhaus C..  (2021)  Discovery of 5-{2-[5-Chloro-2-(5-ethoxyquinoline-8-sulfonamido)phenyl]ethynyl}-4-methoxypyridine-2-carboxylic Acid, a Highly Selective in Vivo Useable Chemical Probe to Dissect MCT4 Biology.,  64  (16.0): [PMID:34382802] [10.1021/acs.jmedchem.1c00448]

Source