(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-piperidyl]-3-pyridyl]-4-(dimethylamino)but-2-enamide

Inhibitor information

CovInDB Inhibitor
CI007040
Name
(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-piperidyl]-3-pyridyl]-4-(dimethylamino)but-2-enamide
Molecular Formula
C28H31ClN8O
Molecular Weight
530.2309353 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-piperidyl]-3-pyridyl]-4-(dimethylamino)but-2-enamide
InChI
InChI=1S/C28H31ClN8O/c1-36(2)13-6-10-26(38)33-19-11-12-25(31-15-19)37-14-5-7-20(18-37)34-28-32-17-23(29)27(35-28)22-16-30-24-9-4-3-8-21(22)24/h3-4,6,8-12,15-17,20,30H,5,7,13-14,18H2,1-2H3,(H,33,38)(H,32,34,35)/b10-6+/t20-/m1/s1
InChI Key
BTDWTDGMTNRFHC-CLOLKSBNSA-N
Canonical SMILES
CN(C)C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

530.2309353 g/mol

Computed by RDKit

logP

4.69

Computed by ALOGPS

logS

-4.81

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

102.07 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


Similar compounds in Virtual Screening library

  Download

ZC3412171

Similarity Score: 0.78

ZC3511481

Similarity Score: 0.78

ZC3544944

Similarity Score: 0.69

ZC3409833

Similarity Score: 0.58

ZC3407595

Similarity Score: 0.57



Similar Natural compounds

No similar natural compounds found for this inhibitor.