4-(tert-butyl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]benzamide

ID: ALA4456566

PubChem CID: 155525381

Max Phase: Preclinical

Molecular Formula: C21H23N3O2

Molecular Weight: 349.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(NC(=O)c3ccc(C(C)(C)C)cc3)n[nH]2)cc1

Standard InChI:  InChI=1S/C21H23N3O2/c1-21(2,3)16-9-5-15(6-10-16)20(25)22-19-13-18(23-24-19)14-7-11-17(26-4)12-8-14/h5-13H,1-4H3,(H2,22,23,24,25)

Standard InChI Key:  SWSYSJWPIQTZEC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.6047  -29.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4219  -29.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763  -28.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0133  -28.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546  -28.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538  -28.3619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249  -27.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024  -27.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183  -27.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795  -28.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103  -27.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338  -27.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258  -27.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996  -28.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758  -28.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0072  -27.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7842  -27.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9558  -26.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3444  -26.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5698  -26.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482  -27.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769  -26.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7330  -26.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3403  -27.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9029  -25.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5191  -26.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  5  1  1  0
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  7  9  2  0
 10 11  2  0
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 15 10  1  0
  5 10  1  0
  8 16  2  0
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 17 18  2  0
 18 19  1  0
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 13 21  1  0
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 18 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4456566

   ---

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: 349.43

Molecular Weight (Monoisotopic): 349.1790

AlogP: 4.64

#Rotatable Bonds: 4

Polar Surface Area: 67.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.25

CX Basic pKa: 1.61

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -1.38

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