4-acetamido-5-chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide

ID: ALA3330880

Chembl Id: CHEMBL3330880

PubChem CID: 118713279

Max Phase: Preclinical

Molecular Formula: C25H31ClN4O6S

Molecular Weight: 551.07

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(NC(C)=O)c(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1

Standard InChI:  InChI=1S/C25H31ClN4O6S/c1-16(31)28-22-15-23(36-2)20(14-21(22)26)24(32)27-13-12-17-8-10-19(11-9-17)37(34,35)30-25(33)29-18-6-4-3-5-7-18/h8-11,14-15,18H,3-7,12-13H2,1-2H3,(H,27,32)(H,28,31)(H2,29,30,33)

Standard InChI Key:  VNMZZVWNCZRXPV-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3330880

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Associated Targets(Human)

ABCC8 Tclin Sulfonylurea receptor 1 (14 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: 551.07Molecular Weight (Monoisotopic): 550.1653AlogP: 3.60#Rotatable Bonds: 9
Polar Surface Area: 142.70Molecular Species: ACIDHBA: 6HBD: 4
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.32CX Basic pKa: CX LogP: 3.03CX LogD: 2.09
Aromatic Rings: 2Heavy Atoms: 37QED Weighted: 0.38Np Likeness Score: -1.30

References

1. Mascarello A, Frederico MJ, Castro AJ, Mendes CP, Dutra MF, Woehl VM, Yunes RA, Mena Barreto Silva FR, Nunes RJ..  (2014)  Novel sulfonyl(thio)urea derivatives act efficiently both as insulin secretagogues and as insulinomimetic compounds.,  86  [PMID:25203779] [10.1016/j.ejmech.2014.09.007]

Source