benzylN-[(1S)-1-[3-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]propylcarbamoyl]-5-(prop-2-enoylamino)pentyl]carbamate

Inhibitor information

CovInDB Inhibitor
CI003965
Name
benzylN-[(1S)-1-[3-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]propylcarbamoyl]-5-(prop-2-enoylamino)pentyl]carbamate
Molecular Formula
C32H41N5O6S
Molecular Weight
623.28 g/mol
Structure
2D structure
IUPAC Name
benzylN-[(1S)-1-[3-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]propylcarbamoyl]-5-(prop-2-enoylamino)pentyl]carbamate
InChI
InChI=1S/C32H41N5O6S/c1-4-30(38)33-20-9-8-17-27(36-32(40)43-23-24-13-6-5-7-14-24)31(39)34-21-12-22-35-44(41,42)29-19-11-15-25-26(29)16-10-18-28(25)37(2)3/h4-7,10-11,13-16,18-19,27,35H,1,8-9,12,17,20-23H2,2-3H3,(H,33,38)(H,34,39)(H,36,40)/t27-/m0/s1
InChI Key
KTWKYQYZFMCTSL-MHZLTWQESA-N
Canonical SMILES
C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

623.28 g/mol

Computed by RDKit

logP

2.74

Computed by ALOGPS

logS

-4.83

Computed by ALOGPS

Heavy Atom Count

44

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

17

Computed by RDKit

Topological Polar Surface Area

145.94 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

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


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