3-(1H-indazol-3-yl)-N-[[1-(o-tolyl)triazol-4-yl]methyl]-5-(prop-2-enoylamino)benzamide

Inhibitor information

CovInDB Inhibitor
CI007949
Name
3-(1H-indazol-3-yl)-N-[[1-(o-tolyl)triazol-4-yl]methyl]-5-(prop-2-enoylamino)benzamide
Molecular Formula
C27H23N7O2
Molecular Weight
477.191323 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
3-(1H-indazol-3-yl)-N-[[1-(o-tolyl)triazol-4-yl]methyl]-5-(prop-2-enoylamino)benzamide
InChI
InChI=1S/C27H23N7O2/c1-3-25(35)29-20-13-18(26-22-9-5-6-10-23(22)31-32-26)12-19(14-20)27(36)28-15-21-16-34(33-30-21)24-11-7-4-8-17(24)2/h3-14,16H,1,15H2,2H3,(H,28,36)(H,29,35)(H,31,32)
InChI Key
XZIURJVSFLDPSJ-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cc(C(=O)NCc2cn(-c3ccccc3C)nn2)cc(-c2n[nH]c3ccccc23)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

477.191323 g/mol

Computed by RDKit

logP

3.5

Computed by ALOGPS

logS

-5.11

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

117.59 Å2

Computed by RDKit



3D Structure



targets

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


reactivity

Activity Type Relation Value Unit Assay Reference


Similar compounds in Virtual Screening library

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ZC1230894

Similarity Score: 0.61



Similar Natural compounds

No similar natural compounds found for this inhibitor.