benzylN-(4-chloro-3-methoxy-1-oxo-isochromen-7-yl)carbamate
Inhibitor information
- CovInDB Inhibitor
- CI002088
- Name
- benzylN-(4-chloro-3-methoxy-1-oxo-isochromen-7-yl)carbamate
- Molecular Formula
- C18H14ClNO5
- Molecular Weight
- 359.06 g/mol
- Structure
-
- IUPAC Name
- benzylN-(4-chloro-3-methoxy-1-oxo-isochromen-7-yl)carbamate
- InChI
- InChI=1S/C18H14ClNO5/c1-23-17-15(19)13-8-7-12(9-14(13)16(21)25-17)20-18(22)24-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,20,22)
- InChI Key
- VMVQEDRUPKEFGF-UHFFFAOYSA-N
- Canonical SMILES
- COc1oc(=O)c2cc(NC(=O)OCc3ccccc3)ccc2c1Cl
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
359.06 g/mol
Computed by RDKit
- logP
-
3.09
Computed by ALOGPS
- logS
-
-4.45
Computed by ALOGPS
- Heavy Atom Count
-
25
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
77.77 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.