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

ID: ALA4563703

PubChem CID: 155559296

Max Phase: Preclinical

Molecular Formula: C28H27Cl2F3N6O8S

Molecular Weight: 621.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)ccc(OC)c3Cl)CC2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C26H26Cl2N6O6S.C2HF3O2/c1-3-21(35)30-16-5-4-6-17(13-16)41(38,39)34-11-9-15(10-12-34)31-26(37)24-19(14-29-33-24)32-25(36)22-18(27)7-8-20(40-2)23(22)28;3-2(4,5)1(6)7/h3-8,13-15H,1,9-12H2,2H3,(H,29,33)(H,30,35)(H,31,37)(H,32,36);(H,6,7)

Standard InChI Key:  QPIWFKYDGXVUCG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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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: 621.50

Molecular Weight (Monoisotopic): 620.1012

AlogP: 3.69

#Rotatable Bonds: 9

Polar Surface Area: 162.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.75

CX Basic pKa: 0.01

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.27

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