Bromo-acetic acid 2-hept-2-ynylsulfanyl-phenyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000408
- Name
- Bromo-acetic acid 2-hept-2-ynylsulfanyl-phenyl ester
- Molecular Formula
- C15H17BrO2S
- Molecular Weight
- 341.3 g/mol
- Structure
-
- IUPAC Name
- (2-hept-2-ynylsulfanylphenyl)2-bromoacetate
- InChI
- InChI=1S/C15H17BrO2S/c1-2-3-4-5-8-11-19-14-10-7-6-9-13(14)18-15(17)12-16/h6-7,9-10H,2-4,11-12H2,1H3
- InChI Key
- LNBZOSZMSDXYFO-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC#CCSc1ccccc1OC(=O)CBr
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
341.3 g/mol
Computed by RDKit
- logP
-
5.43
Computed by ALOGPS
- logS
-
-4.98
Computed by ALOGPS
- Heavy Atom Count
-
19
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
26.3 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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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.