5-(2-furyl)-N-sec-butyl-isoxazole-3-carboxamide

ID: ALA4435969

PubChem CID: 4173574

Max Phase: Preclinical

Molecular Formula: C12H14N2O3

Molecular Weight: 234.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(C)NC(=O)c1cc(-c2ccco2)on1

Standard InChI:  InChI=1S/C12H14N2O3/c1-3-8(2)13-12(15)9-7-11(17-14-9)10-5-4-6-16-10/h4-8H,3H2,1-2H3,(H,13,15)

Standard InChI Key:  LADVWOMSKJIPMA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   14.0306  -11.0757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7778  -11.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4423  -12.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1091  -11.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8506  -11.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4429  -13.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7811  -13.6378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0325  -14.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8497  -14.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1033  -13.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3300  -10.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428  -10.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9965   -9.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1837   -9.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8503   -8.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7043  -10.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0374   -8.7556    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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
  3  6  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4435969

   N-(Butan-2-YL)-5-(furan-2-YL)-1,2-oxazole-3-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 234.25

Molecular Weight (Monoisotopic): 234.1004

AlogP: 2.46

#Rotatable Bonds: 4

Polar Surface Area: 68.27

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.73

CX Basic pKa: ┄

CX LogP: 1.72

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.88

Np Likeness Score: -2.46

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

Source(1):

• Scientific Literature