(S)-N-(1-(3-acrylamidophenyl)pyrrolidin-3-yl)-4-(2,6-dichlorobenzamido)-1H-pyrazole-3-carboxamide 2,2,2-trifluoroacetate

ID: ALA4524666

PubChem CID: 155538470

Max Phase: Preclinical

Molecular Formula: C27H25Cl2F3N6O5

Molecular Weight: 527.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C/C(=O)Nc1cccc(N2CC[C@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C25H24Cl2N6O3.C2HF3O2/c1-2-5-21(34)29-15-6-3-7-17(12-15)33-11-10-16(14-33)30-25(36)23-20(13-28-32-23)31-24(35)22-18(26)8-4-9-19(22)27;3-2(4,5)1(6)7/h2-9,12-13,16H,10-11,14H2,1H3,(H,28,32)(H,29,34)(H,30,36)(H,31,35);(H,6,7)/b5-2+;/t16-;/m0./s1

Standard InChI Key:  YNQZPZJSIATGDF-ZORWUYOKSA-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: 527.41

Molecular Weight (Monoisotopic): 526.1287

AlogP: 4.49

#Rotatable Bonds: 7

Polar Surface Area: 119.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.75

CX Basic pKa: 3.40

CX LogP: 4.93

CX LogD: 4.93

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.34

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