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

Inhibitor information

CovInDB Inhibitor
CI004942
Name
N-[3-[5-isopropyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-pteridin-8-yl]phenyl]prop-2-enamide
Molecular Formula
C30H34N8O4
Molecular Weight
570.2703016 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[3-[5-isopropyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-pteridin-8-yl]phenyl]prop-2-enamide
InChI
InChI=1S/C30H34N8O4/c1-6-26(39)32-20-8-7-9-22(16-20)38-27-24(37(19(2)3)28(40)29(38)41)18-31-30(34-27)33-23-11-10-21(17-25(23)42-5)36-14-12-35(4)13-15-36/h6-11,16-19H,1,12-15H2,2-5H3,(H,32,39)(H,31,33,34)
InChI Key
LDDDGIHXYBWEAR-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

570.2703016 g/mol

Computed by RDKit

logP

2.893

Computed by ALOGPS

logS

-5.127

Computed by ALOGPS

Heavy Atom Count

42

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

11

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

126.62 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

bioactivity

Object Object Type Activity Type Relation Value Unit Assay Reference

ADMET

Activity Type Relation Value Unit Assay Reference


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Similar Natural compounds

No similar natural compounds found for this inhibitor.