benzylN-[(1S)-1-[2-[2-[2-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl]-5-(prop-2-enoylamino)pentyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI004119
- Name
- benzylN-[(1S)-1-[2-[2-[2-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl]-5-(prop-2-enoylamino)pentyl]carbamate
- Molecular Formula
- C35H47N5O8S
- Molecular Weight
- 697.31 g/mol
- Structure
-
- IUPAC Name
- benzylN-[(1S)-1-[2-[2-[2-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl]-5-(prop-2-enoylamino)pentyl]carbamate
- InChI
- InChI=1S/C35H47N5O8S/c1-4-33(41)36-19-9-8-16-30(39-35(43)48-26-27-12-6-5-7-13-27)34(42)37-20-22-46-24-25-47-23-21-38-49(44,45)32-18-11-14-28-29(32)15-10-17-31(28)40(2)3/h4-7,10-15,17-18,30,38H,1,8-9,16,19-26H2,2-3H3,(H,36,41)(H,37,42)(H,39,43)/t30-/m0/s1
- InChI Key
- PEXQGECJXSNLDT-PMERELPUSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCOCCOCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
697.31 g/mol
Computed by RDKit
- logP
-
2.66
Computed by ALOGPS
- logS
-
-4.97
Computed by ALOGPS
- Heavy Atom Count
-
49
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
22
Computed by RDKit
- Topological Polar Surface Area
-
164.4 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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