(R,E)-4-(2,6-dichlorobenzamido)-N-(1-(4-(4-(dimethylamino)but-2-enamido)phenyl)pyrrolidin-3-yl)-1H-pyrazole-3-carboxamide 2,2,2-trifluoroacetate

ID: ALA4561411

PubChem CID: 155559038

Max Phase: Preclinical

Molecular Formula: C30H32Cl2F3N7O5

Molecular Weight: 584.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CC/C=C/C(=O)Nc1ccc(N2CC[C@@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C28H31Cl2N7O3.C2HF3O2/c1-36(2)14-4-3-8-24(38)32-18-9-11-20(12-10-18)37-15-13-19(17-37)33-28(40)26-23(16-31-35-26)34-27(39)25-21(29)6-5-7-22(25)30;3-2(4,5)1(6)7/h3,5-12,16,19H,4,13-15,17H2,1-2H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39);(H,6,7)/b8-3+;/t19-;/m1./s1

Standard InChI Key:  SXGSVRQWHVYATD-FGTSTTERSA-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: 584.51

Molecular Weight (Monoisotopic): 583.1865

AlogP: 4.42

#Rotatable Bonds: 10

Polar Surface Area: 122.46

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.75

CX Basic pKa: 9.45

CX LogP: 4.47

CX LogD: 2.59

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: -1.55

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