(E)-4-(4,4-difluorocyclohexane-1-carboxamido)-N-(1-((3-(4-(dimethylamino)but-2-enamido)phenyl)sulfonyl)piperidin-4-yl)-1H-pyrazole-3-carboxamide 2,2,2-trifluoroacetate

ID: ALA4543386

PubChem CID: 155510590

Max Phase: Preclinical

Molecular Formula: C30H38F5N7O7S

Molecular Weight: 621.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)C3CCC(F)(F)CC3)CC2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C28H37F2N7O5S.C2HF3O2/c1-36(2)14-4-7-24(38)32-21-5-3-6-22(17-21)43(41,42)37-15-10-20(11-16-37)33-27(40)25-23(18-31-35-25)34-26(39)19-8-12-28(29,30)13-9-19;3-2(4,5)1(6)7/h3-7,17-20H,8-16H2,1-2H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39);(H,6,7)/b7-4+;

Standard InChI Key:  NIMMYMFPIKVTJO-KQGICBIGSA-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: 621.71

Molecular Weight (Monoisotopic): 621.2545

AlogP: 2.81

#Rotatable Bonds: 10

Polar Surface Area: 156.60

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.85

CX Basic pKa: 8.80

CX LogP: 1.90

CX LogD: 0.48

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.30

Np Likeness Score: -1.71

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