(E)-4-(2,6-dichlorobenzamido)-N-(4-(3-(4-(dimethylamino)but-2-enamido)benzamido)phenyl)-1H-pyrazole-3-carboxamide 2,2,2-trifluoroacetate

ID: ALA4555069

PubChem CID: 155556304

Max Phase: Preclinical

Molecular Formula: C32H28Cl2F3N7O6

Molecular Weight: 620.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)cc2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C30H27Cl2N7O4.C2HF3O2/c1-39(2)15-5-10-25(40)34-21-7-3-6-18(16-21)28(41)35-19-11-13-20(14-12-19)36-30(43)27-24(17-33-38-27)37-29(42)26-22(31)8-4-9-23(26)32;3-2(4,5)1(6)7/h3-14,16-17H,15H2,1-2H3,(H,33,38)(H,34,40)(H,35,41)(H,36,43)(H,37,42);(H,6,7)/b10-5+;

Standard InChI Key:  NAGPRCAXXKTFSA-OAZHBLANSA-N

Molfile:  

     RDKit          2D

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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: 620.50

Molecular Weight (Monoisotopic): 619.1502

AlogP: 5.53

#Rotatable Bonds: 10

Polar Surface Area: 148.32

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.30

CX Basic pKa: 8.69

CX LogP: 4.57

CX LogD: 3.53

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.15

Np Likeness Score: -1.30

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