74M

METHYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE

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Chemical Component Summary
Name	METHYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE
Synonyms	CA074ME; N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE METHYL ESTER
Identifiers	methyl (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]carbonylamino]pentanoyl]pyrrolidine-2-carboxylate
Formula	C₁₉ H₃₁ N₃ O₆
Molecular Weight	397.466
Type	NON-POLYMER
Isomeric SMILES	CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OC
InChI	InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1
InChIKey	XGWSRLSPWIEMLQ-YTFOTSKYSA-N

Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	5
Bond Count	60
Aromatic Bond Count	0

Drug Info: DrugBank

DrugBank ID	DB07223
Name	CA-074 methyl ester
Groups	experimental
Description	CA-074 methyl ester (CA-074Me) is a cell-permeable cathepsin B inhibitor. It is converted by cellular esterases to CA-074.[A258234,A258239]
Synonyms	L-Proline, 1-[N-[[3-[(propylamino)carbonyl]oxiranyl]carbonyl]-L-isoleucyl]-, methyl ester, (2S-trans)- Methyl N-({(2s,3s)-3-[(propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-isoleucyl-L-prolinate CA 074 methyl ester CA 074 Me ester CA-074 methyl ester (S)-methyl 1-((2S,3S)-3-methyl-2-((2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxamido)pentanoyl)pyrrolidine-2-carboxylate Methyl (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate L-Proline, N-[[(2S,3S)-3-[(propylamino)carbonyl]oxiranyl]carbonyl]-L-isoleucyl-, methyl ester
Categories	Amino Acids, Peptides, and Proteins Cathepsin B, antagonists & inhibitors Cathepsin Inhibitors Oligopeptides Peptides
CAS number	147859-80-1

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cathepsin B	MWQLWASLCCLLVLANARSRPSFHPLSDELVNYVNKRNTTWQAGHNFYNV...	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