N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI004945
Name
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]prop-2-enamide
Molecular Formula
C27H28N8O4
Molecular Weight
528.2233514 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]prop-2-enamide
InChI
InChI=1S/C27H28N8O4/c1-4-23(36)29-17-6-5-7-19(14-17)35-24-21(30-25(37)26(35)38)16-28-27(32-24)31-20-9-8-18(15-22(20)39-3)34-12-10-33(2)11-13-34/h4-9,14-16H,1,10-13H2,2-3H3,(H,29,36)(H,30,37)(H,28,31,32)
InChI Key
BKPHBKMWPXFKCO-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cccc(-n2c(=O)c(=O)[nH]c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

528.2233514 g/mol

Computed by RDKit

logP

1.598

Computed by ALOGPS

logS

-4.831

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

137.48 Å2

Computed by RDKit



3D Structure



targets

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

bioactivity

Object Object Type Activity Type Relation Value Unit Assay Reference


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Similar Natural compounds

No similar natural compounds found for this inhibitor.