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

ID: ALA4467581

PubChem CID: 155532830

Max Phase: Preclinical

Molecular Formula: C30H31F6N7O7S

Molecular Weight: 633.65

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(F)cc(F)cc3F)CC2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C28H30F3N7O5S.C2HF3O2/c1-37(2)10-4-7-24(39)33-19-5-3-6-20(15-19)44(42,43)38-11-8-18(9-12-38)34-28(41)26-23(16-32-36-26)35-27(40)25-21(30)13-17(29)14-22(25)31;3-2(4,5)1(6)7/h3-7,13-16,18H,8-12H2,1-2H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40);(H,6,7)/b7-4+;

Standard InChI Key:  NWJNZWKSJMZYCL-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: 633.65

Molecular Weight (Monoisotopic): 633.1981

AlogP: 2.72

#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: 10.73

CX Basic pKa: 8.80

CX LogP: 2.48

CX LogD: 1.16

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.25

Np Likeness Score: -1.82

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