4-(4-phenoxyphenyl)-12-prop-2-enoyl-2,3,7,12-tetrazatricyclo[6.5.0.0^2,6]trideca-1(8),3,5-triene-5-carboxamide

CovInDB Inhibitor

CI004648

Name

4-(4-phenoxyphenyl)-12-prop-2-enoyl-2,3,7,12-tetrazatricyclo[6.5.0.0^2,6]trideca-1(8),3,5-triene-5-carboxamide

Molecular Formula

C₂₅H₂₃N₅O₃

Molecular Weight

441.18 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

4-(4-phenoxyphenyl)-12-prop-2-enoyl-2,3,7,12-tetrazatricyclo[6.5.0.0^2,6]trideca-1(8),3,5-triene-5-carboxamide

InChI

InChI=1S/C25H23N5O3/c1-2-21(31)29-14-6-9-19-20(15-29)30-25(27-19)22(24(26)32)23(28-30)16-10-12-18(13-11-16)33-17-7-4-3-5-8-17/h2-5,7-8,10-13,27H,1,6,9,14-15H2,(H2,26,32)

InChI Key

MRDRJCNOZJGAOF-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)N1CCCc2[nH]c3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn3c2C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

441.18 g/mol

Computed by RDKit

logP

3.45

Computed by ALOGPS

logS

-4.12

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

105.72 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.