benzylN-[(1S)-5-amino-1-[1-bis(4-acetamidophenoxy)phosphorylisoindoline-2-carbonyl]pentyl]carbamate

Inhibitor information

CovInDB Inhibitor
CI002617
Name
benzylN-[(1S)-5-amino-1-[1-bis(4-acetamidophenoxy)phosphorylisoindoline-2-carbonyl]pentyl]carbamate
Molecular Formula
C38H42N5O8P
Molecular Weight
727.28 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
benzylN-[(1S)-5-amino-1-[1-bis(4-acetamidophenoxy)phosphorylisoindoline-2-carbonyl]pentyl]carbamate
InChI
InChI=1S/C38H42N5O8P/c1-26(44)40-30-15-19-32(20-16-30)50-52(48,51-33-21-17-31(18-22-33)41-27(2)45)37-34-13-7-6-12-29(34)24-43(37)36(46)35(14-8-9-23-39)42-38(47)49-25-28-10-4-3-5-11-28/h3-7,10-13,15-22,35,37H,8-9,14,23-25,39H2,1-2H3,(H,40,44)(H,41,45)(H,42,47)/t35-,37?/m0/s1
InChI Key
PSUKRKRXCDLYAY-FXGUBZCASA-N
Canonical SMILES
CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C2c3ccccc3CN2C(=O)[C@H](CCCCN)NC(=O)OCc2ccccc2)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

727.28 g/mol

Computed by RDKit

logP

3.73

Computed by ALOGPS

logS

-5.91

Computed by ALOGPS

Heavy Atom Count

52

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

15

Computed by RDKit

Topological Polar Surface Area

178.39 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

selectivity

Target Activity Type Relation Value Unit Assay Reference


Similar compounds in Virtual Screening library

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ZC674123

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.