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

ID: ALA4464414

PubChem CID: 155530508

Max Phase: Preclinical

Molecular Formula: C33H40F3N7O10S

Molecular Weight: 669.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(C(=O)Nc2c[nH]nc2C(=O)NC2CCN(S(=O)(=O)c3cccc(NC(=O)/C=C/CN(C)C)c3)CC2)c(OC)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C31H39N7O8S.C2HF3O2/c1-37(2)13-7-10-27(39)33-21-8-6-9-23(16-21)47(42,43)38-14-11-20(12-15-38)34-31(41)29-24(19-32-36-29)35-30(40)28-25(45-4)17-22(44-3)18-26(28)46-5;3-2(4,5)1(6)7/h6-10,16-20H,11-15H2,1-5H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40);(H,6,7)/b10-7+;

Standard InChI Key:  BJPZBZHYCSNPHD-HCUGZAAXSA-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: 669.76

Molecular Weight (Monoisotopic): 669.2581

AlogP: 2.33

#Rotatable Bonds: 13

Polar Surface Area: 184.29

Molecular Species: BASE

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.74

CX Basic pKa: 8.80

CX LogP: 1.58

CX LogD: 0.26

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.20

Np Likeness Score: -1.41

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