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

Inhibitor information

CovInDB Inhibitor
CI004935
Name
N-[3-[5-isopropyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]anilino]-6,7-dioxo-pteridin-8-yl]phenyl]prop-2-enamide
Molecular Formula
C35H43N9O4
Molecular Weight
653.3438009 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[3-[5-isopropyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]anilino]-6,7-dioxo-pteridin-8-yl]phenyl]prop-2-enamide
InChI
InChI=1S/C35H43N9O4/c1-6-31(45)37-24-8-7-9-27(20-24)44-32-29(43(23(2)3)33(46)34(44)47)22-36-35(39-32)38-28-11-10-26(21-30(28)48-5)41-14-12-25(13-15-41)42-18-16-40(4)17-19-42/h6-11,20-23,25H,1,12-19H2,2-5H3,(H,37,45)(H,36,38,39)
InChI Key
KNARRZQQMNVVEZ-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)c3cnc(Nc4ccc(N5CCC(N6CCN(C)CC6)CC5)cc4OC)nc32)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

653.3438009 g/mol

Computed by RDKit

logP

3.307

Computed by ALOGPS

logS

-4.323

Computed by ALOGPS

Heavy Atom Count

48

Computed by RDKit

Ring Count

6

Computed by RDKit

Hydrogen Bond Acceptor Count

12

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

129.86 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


Similar compounds in Virtual Screening library

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ZC2750798

Similarity Score: 0.55

ZC2963010

Similarity Score: 0.55



Similar Natural compounds

No similar natural compounds found for this inhibitor.