BAT

4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE

Created:	1999-07-08
Last modified:	2020-06-05

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11 entries where BAT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	3
Bond Count	64
Aromatic Bond Count	11

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Chemical Component Summary
Name	4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE
Synonyms	BATIMASTAT; BB94
Systematic Name (OpenEye OEToolkits)	(2S,3R)-N-hydroxy-N'-[(2S)-1-methylamino-1-oxo-3-phenyl-propan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide
Formula	C₂₃ H₃₁ N₃ O₄ S₂
Molecular Weight	477.64
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC)C(NC(=O)C(C(C(=O)NO)CSc1sccc1)CC(C)C)Cc2ccccc2
SMILES	CACTVS	3.341	CNC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)[CH](CSc2sccc2)C(=O)NO
SMILES	OpenEye OEToolkits	1.5.0	CC(C)CC(C(CSc1cccs1)C(=O)NO)C(=O)NC(Cc2ccccc2)C(=O)NC
Canonical SMILES	CACTVS	3.341	CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc2sccc2)C(=O)NO
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)C[C@H]([C@H](CSc1cccs1)C(=O)NO)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC
InChI	InChI	1.03	InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1
InChIKey	InChI	1.03	XFILPEOLDIKJHX-QYZOEREBSA-N

Drug Info: DrugBank

DrugBank ID	DB03880
Name	Batimastat
Groups	experimental
Synonyms	Batimastat
Categories	Amino Acids Amino Acids, Aromatic Amino Acids, Cyclic Amino Acids, Peptides, and Proteins Antineoplastic Agents Enzyme Inhibitors Metalloendopeptidases, antagonists & inhibitors Protease Inhibitors Sulfur Compounds
CAS number	130370-60-4

Drug Targets

Name	Target Sequence	Pharmacological Action
Disintegrin and metalloproteinase domain-containing protein 28	MLQGLLPVSLLLSVAVSAIKELPGVKKYEVVYPIRLHPLHKREAKEPEQQ...	unknown
A disintegrin and metalloproteinase with thrombospondin motifs 5	MLLGWASLLLCAFRLPLAAVGPAATPAQDKAGQPPTAAAAAQPRRRQGEE...	unknown
Neutrophil collagenase	MFSLKTLPFLLLLHVQISKAFPVSSKEKNTKTVQDYLEKFYQLPSNQYQS...	unknown
Macrophage metalloelastase	MKFLLILLLQATASGALPLNSSTSLEKNNVLFGERYLEKFYGLEINKLPV...	unknown
Matrix metalloproteinase-16	MILLTFSTGRRLDFVHHSGVFFLQTLLWILCATVCGTEQYFNVEVWLQKY...	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