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

ID: ALA4560035

PubChem CID: 155510494

Max Phase: Preclinical

Molecular Formula: C28H27Cl2F3N6O5

Molecular Weight: 541.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cccc(CN2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C26H26Cl2N6O3.C2HF3O2/c1-2-22(35)30-18-6-3-5-16(13-18)15-34-11-9-17(10-12-34)31-26(37)24-21(14-29-33-24)32-25(36)23-19(27)7-4-8-20(23)28;3-2(4,5)1(6)7/h2-8,13-14,17H,1,9-12,15H2,(H,29,33)(H,30,35)(H,31,37)(H,32,36);(H,6,7)

Standard InChI Key:  KXOOYJSEFZTKOA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   26.4129  -26.4844    0.0000 O   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: 541.44

Molecular Weight (Monoisotopic): 540.1443

AlogP: 4.49

#Rotatable Bonds: 8

Polar Surface Area: 119.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.75

CX Basic pKa: 7.87

CX LogP: 4.43

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -1.61

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