(E)-4-(2,6-dimethoxybenzamido)-N-(1-(3-(4-(dimethylamino)but-2-enamido)phenylsulfonyl)piperidin-4-yl)-1H-pyrazole-3-carboxamide 2,2,2-trifluoroacetate

ID: ALA4464758

PubChem CID: 155530591

Max Phase: Preclinical

Molecular Formula: C32H38F3N7O9S

Molecular Weight: 639.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(S(=O)(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)CC1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C30H37N7O7S.C2HF3O2/c1-36(2)15-7-12-26(38)32-21-8-5-9-22(18-21)45(41,42)37-16-13-20(14-17-37)33-30(40)28-23(19-31-35-28)34-29(39)27-24(43-3)10-6-11-25(27)44-4;3-2(4,5)1(6)7/h5-12,18-20H,13-17H2,1-4H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39);(H,6,7)/b12-7+;

Standard InChI Key:  HFDIDYBEUWMXSL-RRAJOLSVSA-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: 639.74

Molecular Weight (Monoisotopic): 639.2475

AlogP: 2.32

#Rotatable Bonds: 12

Polar Surface Area: 175.06

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.74

CX Basic pKa: 8.80

CX LogP: 1.74

CX LogD: 0.42

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.22

Np Likeness Score: -1.52

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