(E)-4-(2,6-dichloro-3-methoxybenzamido)-N-(1-(3-(4-(dimethylamino)but-2-enamido)phenylsulfonyl)piperidin-4-yl)-1H-pyrazole-3-carboxamide 2,2,2-trifluoroacetate

ID: ALA4579572

PubChem CID: 155565420

Max Phase: Preclinical

Molecular Formula: C31H34Cl2F3N7O8S

Molecular Weight: 678.60

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)c(C(=O)Nc2c[nH]nc2C(=O)NC2CCN(S(=O)(=O)c3cccc(NC(=O)/C=C/CN(C)C)c3)CC2)c1Cl.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C29H33Cl2N7O6S.C2HF3O2/c1-37(2)13-5-8-24(39)33-19-6-4-7-20(16-19)45(42,43)38-14-11-18(12-15-38)34-29(41)27-22(17-32-36-27)35-28(40)25-21(30)9-10-23(44-3)26(25)31;3-2(4,5)1(6)7/h4-10,16-18H,11-15H2,1-3H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40);(H,6,7)/b8-5+;

Standard InChI Key:  WMORVFYSMKHKEU-HAAWTFQLSA-N

Molfile:  

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M  END

Associated Targets(Human)

CDK14 Tchem Cyclin-dependent kinase 14/Cyclin-Y (136 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 678.60Molecular Weight (Monoisotopic): 677.1590AlogP: 3.62#Rotatable Bonds: 11
Polar Surface Area: 165.83Molecular Species: BASEHBA: 8HBD: 4
#RO5 Violations: 1HBA (Lipinski): 13HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.75CX Basic pKa: 8.80CX LogP: 3.11CX LogD: 1.78
Aromatic Rings: 3Heavy Atoms: 45QED Weighted: 0.22Np Likeness Score: -1.66

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