N-[4-(Diethylamino)phenyl]-3-ethyl-5-methylisoxazole-4-carboxamide

ID: ALA4465013

PubChem CID: 30268635

Max Phase: Preclinical

Molecular Formula: C17H23N3O2

Molecular Weight: 301.39

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCc1noc(C)c1C(=O)Nc1ccc(N(CC)CC)cc1

Standard InChI:  InChI=1S/C17H23N3O2/c1-5-15-16(12(4)22-19-15)17(21)18-13-8-10-14(11-9-13)20(6-2)7-3/h8-11H,5-7H2,1-4H3,(H,18,21)

Standard InChI Key:  JCFPPQZYLRVNKX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   15.7867   -9.9822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7806  -10.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5595  -11.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0507  -10.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5694   -9.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8041  -11.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8679  -10.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2817   -9.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2712  -11.1211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0884  -11.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4898  -11.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3062  -11.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7209  -11.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3132  -10.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4981  -10.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5380  -11.1462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9423  -11.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9509  -10.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7681  -10.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7595  -11.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8276   -8.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6281   -8.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  3  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 17 20  1  0
  5 21  1  0
 21 22  1  0
M  END

Associated Targets(non-human)

Gata4 GATA4/NKX2-5 (206 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nkx2-5 Homeobox protein Nkx-2.5 (120 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Gata4 Transcription factor GATA-4 (136 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 301.39Molecular Weight (Monoisotopic): 301.1790AlogP: 3.64#Rotatable Bonds: 6
Polar Surface Area: 58.37Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.42CX LogP: 3.28CX LogD: 3.28
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.88Np Likeness Score: -2.07

References

1. Jumppanen M, Kinnunen SM, Välimäki MJ, Talman V, Auno S, Bruun T, Boije Af Gennäs G, Xhaard H, Aumüller IB, Ruskoaho H, Yli-Kauhaluoma J..  (2019)  Synthesis, Identification, and Structure-Activity Relationship Analysis of GATA4 and NKX2-5 Protein-Protein Interaction Modulators.,  62  (17): [PMID:31431011] [10.1021/acs.jmedchem.9b01086]

Source