(2R)-3-(2-aminoethyldisulfanyl)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoic acid

Inhibitor information

CovInDB Inhibitor
CI007674
Name
(2R)-3-(2-aminoethyldisulfanyl)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoic acid
Molecular Formula
C43H74N14O9S2
Molecular Weight
994.5204619 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(2R)-3-(2-aminoethyldisulfanyl)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoic acid
InChI
InChI=1S/C43H74N14O9S2/c1-5-25(4)34(39(63)54-30(21-24(2)3)36(60)55-32(41(65)66)23-68-67-20-16-44)56-37(61)31(22-26-12-14-27(58)15-13-26)53-38(62)33-11-8-19-57(33)40(64)29(10-7-18-51-43(48)49)52-35(59)28(45)9-6-17-50-42(46)47/h12-15,24-25,28-34,58H,5-11,16-23,44-45H2,1-4H3,(H,52,59)(H,53,62)(H,54,63)(H,55,60)(H,56,61)(H,65,66)(H4,46,47,50)(H4,48,49,51)/t25-,28-,29-,30-,31-,32-,33-,34-/m0/s1
InChI Key
NNUWMQVRIRHDOH-JDQHVGNYSA-N
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSSCCN)C(=O)O
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

994.5204619 g/mol

Computed by RDKit

logP

-1.39

Computed by ALOGPS

logS

-4.5

Computed by ALOGPS

Heavy Atom Count

68

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

14

Computed by RDKit

Hydrogen Bond Donor Count

15

Computed by RDKit

Rotatable Bond Count

31

Computed by RDKit

Topological Polar Surface Area

399.18 Å2

Computed by RDKit



3D Structure



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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ZC1623621

Similarity Score: 0.58

ZC161959

Similarity Score: 0.51



Similar Natural compounds

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NACP113216

Similarity Score: 0.53

NACP92903

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NACP38500

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