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

ID: ALA4456492

PubChem CID: 155524665

Max Phase: Preclinical

Molecular Formula: C27H27Cl2F3N6O7S

Molecular Weight: 593.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C25H26Cl2N6O5S.C2HF3O2/c1-2-21(34)29-16-5-3-6-17(13-16)39(37,38)33-11-9-15(10-12-33)30-25(36)23-20(14-28-32-23)31-24(35)22-18(26)7-4-8-19(22)27;3-2(4,5)1(6)7/h3-8,13-15H,2,9-12H2,1H3,(H,28,32)(H,29,34)(H,30,36)(H,31,35);(H,6,7)

Standard InChI Key:  LNHSRLJNLIACNU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   18.2626  -29.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3832  -28.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2082  -28.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6237  -27.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4427  -29.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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: 593.49

Molecular Weight (Monoisotopic): 592.1062

AlogP: 3.90

#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: 3.49

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -2.07

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