diethyl-hydroxy-[4-[(5-methyl-3-phenyl-isoxazole-4-carbonyl)amino]phenyl]ammonium 3-chlorobenzoate

ID: ALA4542352

PubChem CID: 155551240

Max Phase: Preclinical

Molecular Formula: C28H28ClN3O5

Molecular Weight: 522.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[N+](O)(CC)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1.O=C([O-])c1cccc(Cl)c1

Standard InChI:  InChI=1S/C21H23N3O3.C7H5ClO2/c1-4-24(26,5-2)18-13-11-17(12-14-18)22-21(25)19-15(3)27-23-20(19)16-9-7-6-8-10-16;8-6-3-1-2-5(4-6)7(9)10/h6-14,26H,4-5H2,1-3H3;1-4H,(H,9,10)

Standard InChI Key:  SZXMVFYSQZYOGE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
   19.9624  -10.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6762  -10.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3903  -10.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3903  -11.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6788  -11.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9624  -11.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2486  -11.8609    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.6762   -9.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9624   -8.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3942   -8.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1116  -10.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4450  -10.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6969   -9.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5221   -9.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7782  -10.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5759  -10.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9369   -8.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5221   -7.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7625   -7.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1723   -6.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9981   -6.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4119   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0034   -7.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4129   -5.7202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2341   -5.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6151   -5.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4015   -4.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6224   -4.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0424   -4.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2863   -8.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4608   -8.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0487   -7.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4637   -7.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2833   -7.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6995   -7.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  2  0
 20 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  1  0
 32 13  1  0
 33 32  2  0
 34 33  1  0
 35 34  2  0
 36 35  1  0
 37 36  2  0
 32 37  1  0
M  CHG  2  10  -1  26   1
M  END

Alternative Forms

1. Parent:

   

   ALA4542352

   ---

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: 522.00

Molecular Weight (Monoisotopic): 521.1717

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

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