(E)-4-(2,6-dichlorobenzamido)-N-(1-(3-(4-(dimethylamino)but-2-enamido)benzyl)piperidin-4-yl)-1H-pyrazole-3-carboxamide 2,2,2-trifluoroacetate

ID: ALA4534124

PubChem CID: 155548018

Max Phase: Preclinical

Molecular Formula: C31H34Cl2F3N7O5

Molecular Weight: 598.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1cccc(CN2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C29H33Cl2N7O3.C2HF3O2/c1-37(2)13-5-10-25(39)33-21-7-3-6-19(16-21)18-38-14-11-20(12-15-38)34-29(41)27-24(17-32-36-27)35-28(40)26-22(30)8-4-9-23(26)31;3-2(4,5)1(6)7/h3-10,16-17,20H,11-15,18H2,1-2H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40);(H,6,7)/b10-5+;

Standard InChI Key:  YGYRFKPADNOZGF-OAZHBLANSA-N

Molfile:  

     RDKit          2D

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   33.0715  -28.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   39.6077  -26.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   40.8244  -28.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6416  -28.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.0471  -29.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0532  -27.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
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  2  6  1  0
  2  7  2  0
  8  9  1  0
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  8 11  1  0
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  9 20  1  0
 21 19  1  0
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 46 48  1  0
M  END

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: 598.54

Molecular Weight (Monoisotopic): 597.2022

AlogP: 4.42

#Rotatable Bonds: 10

Polar Surface Area: 122.46

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.75

CX Basic pKa: 8.80

CX LogP: 4.15

CX LogD: 2.24

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.26

Np Likeness Score: -1.55

References

1. Ferguson FM, Doctor ZM, Ficarro SB, Marto JA, Kim ND, Sim T, Gray NS..  (2019)  Synthesis and structure activity relationships of a series of 4-amino-1H-pyrazoles as covalent inhibitors of CDK14.,  29  (15): [PMID:31175010] [10.1016/j.bmcl.2019.05.024]

Source

Source(1):

• Scientific Literature