(2R)-4-(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]butanoic acid

Inhibitor information

CovInDB Inhibitor
CI007675
Name
(2R)-4-(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]butanoic acid
Molecular Formula
C44H76N14O9S2
Molecular Weight
1008.536112 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(2R)-4-(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]butanoic acid
InChI
InChI=1S/C44H76N14O9S2/c1-5-26(4)35(40(64)56-32(23-25(2)3)37(61)54-31(42(66)67)16-21-68-69-22-17-45)57-38(62)33(24-27-12-14-28(59)15-13-27)55-39(63)34-11-8-20-58(34)41(65)30(10-7-19-52-44(49)50)53-36(60)29(46)9-6-18-51-43(47)48/h12-15,25-26,29-35,59H,5-11,16-24,45-46H2,1-4H3,(H,53,60)(H,54,61)(H,55,63)(H,56,64)(H,57,62)(H,66,67)(H4,47,48,51)(H4,49,50,52)/t26-,29-,30-,31+,32-,33-,34-,35-/m0/s1
InChI Key
VNHDPTUIKMSTOI-AODXPARNSA-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](CCSSCCN)C(=O)O
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

1008.536112 g/mol

Computed by RDKit

logP

-1.29

Computed by ALOGPS

logS

-4.57

Computed by ALOGPS

Heavy Atom Count

69

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

32

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

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ZC161959

Similarity Score: 0.53



Similar Natural compounds

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NACP113216

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NACP92903

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NACP38500

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