(E)-4-(2,6-dichlorobenzamido)-N-(4-(3-(4-(dimethylamino)but-2-enamido)benzamido)-2-methylphenyl)-1H-pyrazole-3-carboxamide 2,2,2-trifluoroacetate

ID: ALA4483583

PubChem CID: 155540551

Max Phase: Preclinical

Molecular Formula: C33H30Cl2F3N7O6

Molecular Weight: 634.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1NC(=O)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C31H29Cl2N7O4.C2HF3O2/c1-18-15-21(36-29(42)19-7-4-8-20(16-19)35-26(41)11-6-14-40(2)3)12-13-24(18)37-31(44)28-25(17-34-39-28)38-30(43)27-22(32)9-5-10-23(27)33;3-2(4,5)1(6)7/h4-13,15-17H,14H2,1-3H3,(H,34,39)(H,35,41)(H,36,42)(H,37,44)(H,38,43);(H,6,7)/b11-6+;

Standard InChI Key:  MLBMTAIWGQZBAI-ICSBZGNSSA-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: 634.52

Molecular Weight (Monoisotopic): 633.1658

AlogP: 5.84

#Rotatable Bonds: 10

Polar Surface Area: 148.32

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.30

CX Basic pKa: 8.69

CX LogP: 5.08

CX LogD: 4.04

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.14

Np Likeness Score: -1.49

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