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

ID: ALA4530961

PubChem CID: 155546202

Max Phase: Preclinical

Molecular Formula: C30H34F3N7O7S

Molecular Weight: 579.68

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)c3ccccc3)CC2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C28H33N7O5S.C2HF3O2/c1-34(2)15-7-12-25(36)30-22-10-6-11-23(18-22)41(39,40)35-16-13-21(14-17-35)31-28(38)26-24(19-29-33-26)32-27(37)20-8-4-3-5-9-20;3-2(4,5)1(6)7/h3-12,18-19,21H,13-17H2,1-2H3,(H,29,33)(H,30,36)(H,31,38)(H,32,37);(H,6,7)/b12-7+;

Standard InChI Key:  IABKCHYRWFEIDG-RRAJOLSVSA-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: 579.68

Molecular Weight (Monoisotopic): 579.2264

AlogP: 2.30

#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: 10.77

CX Basic pKa: 8.80

CX LogP: 2.06

CX LogD: 0.73

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: -1.71

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