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(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:
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:
RDKit 2D
52 54 0 0 0 0 0 0 0 0999 V2000
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26.9819 -17.3823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.3875 -18.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3935 -16.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 678.60Molecular Weight (Monoisotopic): 677.1590AlogP: 3.62#Rotatable Bonds: 11Polar Surface Area: 165.83Molecular Species: BASEHBA: 8HBD: 4#RO5 Violations: 1HBA (Lipinski): 13HBD (Lipinski): 4#RO5 Violations (Lipinski): 2CX Acidic pKa: 10.75CX Basic pKa: 8.80CX LogP: 3.11CX LogD: 1.78Aromatic 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 ]