(R)-N-(1-(3-acrylamidophenylsulfonyl)piperidin-3-yl)-4-(2,6-dichlorobenzamido)-1H-pyrazole-3-carboxamide 2,2,2-trifluoroacetate

ID: ALA4557327

PubChem CID: 155554494

Max Phase: Preclinical

Molecular Formula: C27H25Cl2F3N6O7S

Molecular Weight: 591.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC[C@@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C25H24Cl2N6O5S.C2HF3O2/c1-2-21(34)29-15-6-3-8-17(12-15)39(37,38)33-11-5-7-16(14-33)30-25(36)23-20(13-28-32-23)31-24(35)22-18(26)9-4-10-19(22)27;3-2(4,5)1(6)7/h2-4,6,8-10,12-13,16H,1,5,7,11,14H2,(H,28,32)(H,29,34)(H,30,36)(H,31,35);(H,6,7)/t16-;/m1./s1

Standard InChI Key:  HDVOGZSVCJTOQO-PKLMIRHRSA-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: 591.48

Molecular Weight (Monoisotopic): 590.0906

AlogP: 3.68

#Rotatable Bonds: 8

Polar Surface Area: 153.36

Molecular Species: NEUTRAL

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: 0.01

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: -1.89

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