benzylN-[(1S)-1-bis(4-tert-butylphenoxy)phosphoryl-2-methyl-propyl]carbamate

Inhibitor information

CovInDB Inhibitor
CI003013
Name
benzylN-[(1S)-1-bis(4-tert-butylphenoxy)phosphoryl-2-methyl-propyl]carbamate
Molecular Formula
C32H42NO5P
Molecular Weight
551.28 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
benzylN-[(1S)-1-bis(4-tert-butylphenoxy)phosphoryl-2-methyl-propyl]carbamate
InChI
InChI=1S/C32H42NO5P/c1-23(2)29(33-30(34)36-22-24-12-10-9-11-13-24)39(35,37-27-18-14-25(15-19-27)31(3,4)5)38-28-20-16-26(17-21-28)32(6,7)8/h9-21,23,29H,22H2,1-8H3,(H,33,34)/t29-/m0/s1
InChI Key
BMSBNUKPSZUNCA-LJAQVGFWSA-N
Canonical SMILES
CC(C)[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1ccc(C(C)(C)C)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

551.28 g/mol

Computed by RDKit

logP

6.39

Computed by ALOGPS

logS

-6.61

Computed by ALOGPS

Heavy Atom Count

39

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

9

Computed by RDKit

Topological Polar Surface Area

73.86 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


Similar compounds in Virtual Screening library

  Download

ZC3174760

Similarity Score: 0.81

ZC3175456

Similarity Score: 0.81

ZC3151146

Similarity Score: 0.63

ZC3151829

Similarity Score: 0.63

ZC2264073

Similarity Score: 0.56

ZC3272476

Similarity Score: 0.56

ZC3274630

Similarity Score: 0.56

ZC830771

Similarity Score: 0.52

ZC847552

Similarity Score: 0.52

ZC1188345

Similarity Score: 0.51

ZC1205851

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.