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

ID: ALA4542127

PubChem CID: 155550978

Max Phase: Preclinical

Molecular Formula: C31H35ClF3N7O8S

Molecular Weight: 644.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(Cl)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/C29H34ClN7O6S.C2HF3O2/c1-36(2)14-6-11-25(38)32-20-7-4-8-21(17-20)44(41,42)37-15-12-19(13-16-37)33-29(40)27-23(18-31-35-27)34-28(39)26-22(30)9-5-10-24(26)43-3;3-2(4,5)1(6)7/h4-11,17-19H,12-16H2,1-3H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39);(H,6,7)/b11-6+;

Standard InChI Key:  RQHCRIOCTYKNMG-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: 644.15

Molecular Weight (Monoisotopic): 643.1980

AlogP: 2.96

#Rotatable Bonds: 11

Polar Surface Area: 165.83

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.75

CX Basic pKa: 8.80

CX LogP: 2.50

CX LogD: 1.18

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.23

Np Likeness Score: -1.70

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