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
-
- 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
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