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

ID: ALA4544087

PubChem CID: 155552186

Max Phase: Preclinical

Molecular Formula: C30H33F3N6O10S

Molecular Weight: 612.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(OC)cc(OC)cc3OC)CC2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C28H32N6O8S.C2HF3O2/c1-5-24(35)30-18-7-6-8-20(13-18)43(38,39)34-11-9-17(10-12-34)31-28(37)26-21(16-29-33-26)32-27(36)25-22(41-3)14-19(40-2)15-23(25)42-4;3-2(4,5)1(6)7/h5-8,13-17H,1,9-12H2,2-4H3,(H,29,33)(H,30,35)(H,31,37)(H,32,36);(H,6,7)

Standard InChI Key:  NAJGJFMDFKHOQE-UHFFFAOYSA-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: 612.67

Molecular Weight (Monoisotopic): 612.2002

AlogP: 2.40

#Rotatable Bonds: 11

Polar Surface Area: 181.05

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.74

CX Basic pKa: 0.01

CX LogP: 1.86

CX LogD: 1.86

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.24

Np Likeness Score: -1.43

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