8-Methoxy-4-o-tolylamino-quinoline-3-carboxylic acid benzylamide (0.75H2O)

ID: ALA419223

PubChem CID: 10023720

Max Phase: Preclinical

Molecular Formula: C25H23N3O2

Molecular Weight: 397.48

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cccc2c(Nc3ccccc3C)c(C(=O)NCc3ccccc3)cnc12

Standard InChI:  InChI=1S/C25H23N3O2/c1-17-9-6-7-13-21(17)28-23-19-12-8-14-22(30-2)24(19)26-16-20(23)25(29)27-15-18-10-4-3-5-11-18/h3-14,16H,15H2,1-2H3,(H,26,28)(H,27,29)

Standard InChI Key:  ABNLRTJKPVIIJI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    3.9917   -6.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667   -6.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -5.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -7.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667   -7.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125   -5.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -7.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250   -6.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -7.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167   -5.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417   -5.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -5.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -8.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542   -6.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -6.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -5.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -7.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -3.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -3.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -8.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8500   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667   -5.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792   -6.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5625   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  2  0
  4  1  1  0
  5  6  2  0
  6  3  1  0
  7  2  1  0
  8  2  2  0
  9  4  1  0
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 14 10  1  0
 15  3  1  0
 16 11  1  0
 17 14  1  0
 18 15  2  0
 19  9  1  0
 20 18  1  0
 21 13  1  0
 22 13  1  0
 23 16  1  0
 24 17  2  0
 25 17  1  0
 26 19  2  0
 27 26  1  0
 28 25  2  0
 29 24  1  0
 30 28  1  0
  5  8  1  0
 20 11  2  0
 27 22  2  0
 30 29  2  0
M  END

Associated Targets(non-human)

ATP4B Potassium-transporting ATPase (475 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Atp4a Potassium-transporting ATPase (425 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: 397.48Molecular Weight (Monoisotopic): 397.1790AlogP: 5.23#Rotatable Bonds: 6
Polar Surface Area: 63.25Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 4.35CX LogP: 6.03CX LogD: 6.02
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.47Np Likeness Score: -1.30

References

1. Ife RJ, Brown TH, Keeling DJ, Leach CA, Meeson ML, Parsons ME, Reavill DR, Theobald CJ, Wiggall KJ..  (1992)  Reversible inhibitors of the gastric (H+/K+)-ATPase. 3. 3-substituted-4-(phenylamino)quinolines.,  35  (18): [PMID:1326634] [10.1021/jm00096a018]

Source