benzylN-[(1S)-1-[4-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]butylcarbamoyl]-5-(prop-2-enoylamino)pentyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI004149
- Name
- benzylN-[(1S)-1-[4-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]butylcarbamoyl]-5-(prop-2-enoylamino)pentyl]carbamate
- Molecular Formula
- C33H43N5O6S
- Molecular Weight
- 637.29 g/mol
- Structure
-
- IUPAC Name
- benzylN-[(1S)-1-[4-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]butylcarbamoyl]-5-(prop-2-enoylamino)pentyl]carbamate
- InChI
- InChI=1S/C33H43N5O6S/c1-4-31(39)34-21-9-8-18-28(37-33(41)44-24-25-14-6-5-7-15-25)32(40)35-22-10-11-23-36-45(42,43)30-20-13-16-26-27(30)17-12-19-29(26)38(2)3/h4-7,12-17,19-20,28,36H,1,8-11,18,21-24H2,2-3H3,(H,34,39)(H,35,40)(H,37,41)/t28-/m0/s1
- InChI Key
- MPHFXHWXQIXWAQ-NDEPHWFRSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
637.29 g/mol
Computed by RDKit
- logP
-
2.98
Computed by ALOGPS
- logS
-
-4.96
Computed by ALOGPS
- Heavy Atom Count
-
45
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
-
18
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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