N-(4-(3-acrylamidobenzamido)-2-methylphenyl)-4-(2,6-dichlorobenzamido)-1H-pyrazole-3-carboxamide 2,2,2-trifluoroacetate

ID: ALA4535164

PubChem CID: 155547828

Max Phase: Preclinical

Molecular Formula: C30H23Cl2F3N6O6

Molecular Weight: 577.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)c(C)c2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C28H22Cl2N6O4.C2HF3O2/c1-3-23(37)32-17-7-4-6-16(13-17)26(38)33-18-10-11-21(15(2)12-18)34-28(40)25-22(14-31-36-25)35-27(39)24-19(29)8-5-9-20(24)30;3-2(4,5)1(6)7/h3-14H,1H2,2H3,(H,31,36)(H,32,37)(H,33,38)(H,34,40)(H,35,39);(H,6,7)

Standard InChI Key:  JMDFPPOMIAKKAZ-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: 577.43

Molecular Weight (Monoisotopic): 576.1080

AlogP: 5.91

#Rotatable Bonds: 8

Polar Surface Area: 145.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.30

CX Basic pKa: ┄

CX LogP: 5.65

CX LogD: 5.65

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -1.53

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