benzylN-[1-diphenoxyphosphoryl-2-(4-guanidinophenyl)ethyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI002645
- Name
- benzylN-[1-diphenoxyphosphoryl-2-(4-guanidinophenyl)ethyl]carbamate
- Molecular Formula
- C29H29N4O5P
- Molecular Weight
- 544.19 g/mol
- Structure
-
- IUPAC Name
- benzylN-[1-diphenoxyphosphoryl-2-(4-guanidinophenyl)ethyl]carbamate
- InChI
- InChI=1S/C29H29N4O5P/c30-28(31)32-24-18-16-22(17-19-24)20-27(33-29(34)36-21-23-10-4-1-5-11-23)39(35,37-25-12-6-2-7-13-25)38-26-14-8-3-9-15-26/h1-19,27H,20-21H2,(H,33,34)(H4,30,31,32)
- InChI Key
- CTDHLROQTKJDLK-UHFFFAOYSA-N
- Canonical SMILES
- N=C(N)Nc1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
544.19 g/mol
Computed by RDKit
- logP
-
3.84
Computed by ALOGPS
- logS
-
-5.48
Computed by ALOGPS
- Heavy Atom Count
-
39
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
11
Computed by RDKit
- Topological Polar Surface Area
-
135.76 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
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selectivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.