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

ID: ALA4556640

PubChem CID: 155556934

Max Phase: Preclinical

Molecular Formula: C31H32Cl2F3N7O6

Molecular Weight: 612.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C29H31Cl2N7O4.C2HF3O2/c1-37(2)14-4-7-24(39)33-19-10-8-18(9-11-19)29(42)38-15-12-20(13-16-38)34-28(41)26-23(17-32-36-26)35-27(40)25-21(30)5-3-6-22(25)31;3-2(4,5)1(6)7/h3-11,17,20H,12-16H2,1-2H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40);(H,6,7)/b7-4+;

Standard InChI Key:  IISJZMNWGYPWHS-KQGICBIGSA-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: 612.52

Molecular Weight (Monoisotopic): 611.1815

AlogP: 4.06

#Rotatable Bonds: 9

Polar Surface Area: 139.53

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.75

CX Basic pKa: 8.80

CX LogP: 3.51

CX LogD: 2.18

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.27

Np Likeness Score: -1.52

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