2-[[5-chloro-2-[4-[1-[5-(prop-2-enoylamino)pentanoyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide

Inhibitor information

CovInDB Inhibitor
CI007316
Name
2-[[5-chloro-2-[4-[1-[5-(prop-2-enoylamino)pentanoyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
Molecular Formula
C29H32ClN7O3
Molecular Weight
561.2255156 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
2-[[5-chloro-2-[4-[1-[5-(prop-2-enoylamino)pentanoyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
InChI
InChI=1S/C29H32ClN7O3/c1-3-25(38)32-15-7-6-10-26(39)37-17-20(18-37)19-11-13-21(14-12-19)34-29-33-16-23(30)27(36-29)35-24-9-5-4-8-22(24)28(40)31-2/h3-5,8-9,11-14,16,20H,1,6-7,10,15,17-18H2,2H3,(H,31,40)(H,32,38)(H2,33,34,35,36)
InChI Key
XPAUWNMVKWLNAJ-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)NCCCCC(=O)N1CC(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)C1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

561.2255156 g/mol

Computed by RDKit

logP

4.11

Computed by ALOGPS

logS

-4.9

Computed by ALOGPS

Heavy Atom Count

40

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

12

Computed by RDKit

Topological Polar Surface Area

128.35 Å2

Computed by RDKit



3D Structure



targets

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


Similar compounds in Virtual Screening library

No similar compounds in the virtual screening library found for this inhibitor.



Similar Natural compounds

No similar natural compounds found for this inhibitor.