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

ID: ALA4522598

PubChem CID: 155543636

Max Phase: Preclinical

Molecular Formula: C30H32Cl2F3N7O7S

Molecular Weight: 648.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C28H31Cl2N7O5S.C2HF3O2/c1-36(2)13-5-10-24(38)32-19-6-3-7-20(16-19)43(41,42)37-14-11-18(12-15-37)33-28(40)26-23(17-31-35-26)34-27(39)25-21(29)8-4-9-22(25)30;3-2(4,5)1(6)7/h3-10,16-18H,11-15H2,1-2H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39);(H,6,7)/b10-5+;

Standard InChI Key:  WFHAWMZQFFZNGT-OAZHBLANSA-N

Molfile:  

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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: 648.57

Molecular Weight (Monoisotopic): 647.1484

AlogP: 3.61

#Rotatable Bonds: 10

Polar Surface Area: 156.60

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.75

CX Basic pKa: 8.80

CX LogP: 3.26

CX LogD: 1.94

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.24

Np Likeness Score: -1.76

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