XX5

(S,S)-2-{1-CARBOXY-2-[3-(3,5-DICHLORO-BENZYL)-3H-IMIDAZOL-4-YL]-ETHYLAMINO}-4-METHYL-PENTANOIC ACID

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Chemical Component Summary
Name	(S,S)-2-{1-CARBOXY-2-[3-(3,5-DICHLORO-BENZYL)-3H-IMIDAZOL-4-YL]-ETHYLAMINO}-4-METHYL-PENTANOIC ACID
Synonyms	MLN-4760
Identifiers	(2S)-2-[[(2S)-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-hydroxy-1-oxo-propan-2-yl]amino]-4-methyl-pentanoic acid
Formula	C₁₉ H₂₃ Cl₂ N₃ O₄
Molecular Weight	428.31
Type	NON-POLYMER
Isomeric SMILES	CC(C)C[C@@H](C(=O)O)N[C@@H](Cc1cncn1Cc2cc(cc(c2)Cl)Cl)C(=O)O
InChI	InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
InChIKey	NTCCRGGIJNDEAB-IRXDYDNUSA-N

Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	2
Bond Count	52
Aromatic Bond Count	11

Drug Info: DrugBank

DrugBank ID	DB12271
Name	ORE-1001
Groups	investigational
Description	ORE1001 has been used in trials studying the treatment of Mild to Moderate Ulcerative Colitis. It is an ACE2 inhibitor.
Synonyms	ORE-1001
Categories	Amino Acids Amino Acids, Branched-Chain Amino Acids, Peptides, and Proteins
CAS number	305335-31-3

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Carboxypeptidase N catalytic chain	MSDLLSVFLHLLLLFKLVAPVTFRHHRYDDLVRTLYKVQNECPGITRVYS...	unknown
Carboxypeptidase N subunit 2	MLPGAWLLWTSLLLLARPAQPCPMGCDCFVQEVFCSDEELATVPLDIPPY...	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