INX

2-(CARBOXYMETHOXY)-5-[(2S)-2-({(2S)-2-[(3-CARBOXYPROPANOYL)AMINO] -3-PHENYLPROPANOYL}AMINO)-3-OXO-3-(PENTYLAMINO)PROPYL]BENZOIC ACID


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Chemical Component Summary

Name2-(CARBOXYMETHOXY)-5-[(2S)-2-({(2S)-2-[(3-CARBOXYPROPANOYL)AMINO] -3-PHENYLPROPANOYL}AMINO)-3-OXO-3-(PENTYLAMINO)PROPYL]BENZOIC ACID
Identifiers2-(carboxymethyloxy)-5-[(2S)-2-[[(2S)-2-[(4-hydroxy-4-oxo-butanoyl)amino]-3-phenyl-propanoyl]amino]-3-oxo-3-(pentylamino)propyl]benzoic acid
FormulaC30 H37 N3 O10
Molecular Weight599.629
TypeNON-POLYMER
Isomeric SMILESCCCCCNC(=O)[C@H](Cc1ccc(c(c1)C(=O)O)OCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)O
InChIInChI=1S/C30H37N3O10/c1-2-3-7-14-31-28(39)22(17-20-10-11-24(43-18-27(37)38)21(15-20)30(41)42)33-29(40)23(16-19-8-5-4-6-9-19)32-25(34)12-13-26(35)36/h4-6,8-11,15,22-23H,2-3,7,12-14,16-18H2,1H3,(H,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)(H,41,42)/t22-,23-/m0/s1
InChIKeyPUAJYWYRZTYQKS-GOTSBHOMSA-N

Chemical Details

Formal Charge0
Atom Count80
Chiral Atom Count2
Bond Count81
Aromatic Bond Count12

Drug Info: DrugBank

DrugBank IDDB04525 
NameN-(3-Carboxypropanoyl)-L-phenylalanyl-3-carboxy-O-(carboxymethyl)-N-pentyl-L-tyrosinamide
Groups experimental
SynonymsN-(3-Carboxypropanoyl)-L-phenylalanyl-3-carboxy-O-(carboxymethyl)-N-pentyl-L-tyrosinamide

Drug Targets

NameTarget SequencePharmacological ActionActions
Tyrosine-protein phosphatase non-receptor type 1MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVS...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL175198
PubChem 445785
ChEMBL CHEMBL175198