2,5-difluoro-N-(5-(N-thiazol-2-ylsulfamoyl)quinolin-8-yl)benzamide

ID: ALA3937475

PubChem CID: 16051136

Max Phase: Preclinical

Molecular Formula: C19H12F2N4O3S2

Molecular Weight: 446.46

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)c2cccnc12)c1cc(F)ccc1F

Standard InChI:  InChI=1S/C19H12F2N4O3S2/c20-11-3-4-14(21)13(10-11)18(26)24-15-5-6-16(12-2-1-7-22-17(12)15)30(27,28)25-19-23-8-9-29-19/h1-10H,(H,23,25)(H,24,26)

Standard InChI Key:  VBZDSPWJTVIKAH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   19.7182   -2.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7182   -3.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0125   -4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3060   -3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0125   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7202   -5.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7202   -6.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7187   -8.6185    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.4265   -9.0260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8130  -10.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9016   -8.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3101   -9.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1354   -7.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365   -7.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365   -6.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1304   -6.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3088   -5.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4218   -4.1360    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5983   -2.5021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Associated Targets(non-human)

Scn11a Voltage-gated sodium channel (36 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

Biocomponents

Calculated Properties

Molecular Weight: 446.46Molecular Weight (Monoisotopic): 446.0319AlogP: 4.02#Rotatable Bonds: 5
Polar Surface Area: 101.05Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 6.68CX Basic pKa: 1.02CX LogP: 3.34CX LogD: 2.75
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.48Np Likeness Score: -2.47

References

1.  (2012)  Bicyclic derivatives as modulators of voltage gated ion channels, 

Source