(E)-4-(dimethylamino)-N-[4-[(3R)-3-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide

Inhibitor information

CovInDB Inhibitor
CI007033
Name
(E)-4-(dimethylamino)-N-[4-[(3R)-3-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide
Molecular Formula
C31H32F3N7O2
Molecular Weight
591.2569579 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(E)-4-(dimethylamino)-N-[4-[(3R)-3-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide
InChI
InChI=1S/C31H32F3N7O2/c1-40(2)15-6-10-27(42)37-21-13-11-20(12-14-21)29(43)41-16-5-7-22(19-41)38-30-36-18-25(31(32,33)34)28(39-30)24-17-35-26-9-4-3-8-23(24)26/h3-4,6,8-14,17-18,22,35H,5,7,15-16,19H2,1-2H3,(H,37,42)(H,36,38,39)/b10-6+/t22-/m1/s1
InChI Key
JVGFGDPGTVUOKR-MOVYNIQHSA-N
Canonical SMILES
CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)c(-c4c[nH]c5ccccc45)n3)C2)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

591.2569579 g/mol

Computed by RDKit

logP

4.71

Computed by ALOGPS

logS

-4.98

Computed by ALOGPS

Heavy Atom Count

43

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

106.25 Å2

Computed by RDKit



3D Structure



targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference

selectivity

Target Activity Type Relation Value Unit Assay Reference


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Similar Natural compounds

No similar natural compounds found for this inhibitor.