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

ID: ALA4536978

PubChem CID: 155548434

Max Phase: Preclinical

Molecular Formula: C26H25Cl2F3N6O5

Molecular Weight: 515.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1ccc(CNC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C24H24Cl2N6O3.C2HF3O2/c1-32(2)12-4-7-20(33)29-16-10-8-15(9-11-16)13-27-24(35)22-19(14-28-31-22)30-23(34)21-17(25)5-3-6-18(21)26;3-2(4,5)1(6)7/h3-11,14H,12-13H2,1-2H3,(H,27,35)(H,28,31)(H,29,33)(H,30,34);(H,6,7)/b7-4+;

Standard InChI Key:  IMZFJUZJDHJADS-KQGICBIGSA-N

Molfile:  

     RDKit          2D

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 40 42  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: 515.40

Molecular Weight (Monoisotopic): 514.1287

AlogP: 3.96

#Rotatable Bonds: 9

Polar Surface Area: 119.22

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.75

CX Basic pKa: 8.80

CX LogP: 4.12

CX LogD: 2.80

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -1.45

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