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name Structure Reference Source Properties Activities Metabolism

312322-94-4

AlkaPlorer ID: AK029203

Synonym: '', 'Miraziridine A'

IUPAC Name: (2R,3R)-3-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-[[(E,3S)-1-carboxy-6-(diaminomethylideneamino)hex-1-en-3-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]aziridine-2-carboxylic acid

Structure

SMILES: CC[C@H](N=C(O)C[C@H](O)[C@H](CC(C)C)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]1N[C@H]1C(=O)O)C(O)=N[C@H](/C=C/C(=O)O)CCCNC(=N)N

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InChI: InChI=1S/C30H52N8O9/c1-6-18(26(43)34-17(9-10-23(41)42)8-7-11-33-30(31)32)35-22(40)14-21(39)19(12-15(2)3)36-27(44)20(13-16(4)5)37-28(45)24-25(38-24)29(46)47/h9-10,15-21,24-25,38-39H,6-8,11-14H2,1-5H3,(H,34,43)(H,35,40)(H,36,44)(H,37,45)(H,41,42)(H,46,47)(H4,31,32,33)/b10-9+/t17-,18-,19-,20-,21-,24+,25+/m0/s1

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InChIKey: RCCNRKCJJRWUBV-KTIUQXCVSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Theonella mirabilis Theonella Theonellidae Tetractinellida Demospongiae Porifera Metazoa Eukaryota

Properties Information

Molecule Weight: 668.7929999999999

TPSA？: 309.03

MolLogP？: 1.869070000000008

Number of H-Donors: 11

Number of H-Acceptors: 9

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Cathepsin B Affinity 15000.0 M-1 s-1 10.1016/j.bmcl.2003.12.030
Homo sapiens Cathepsin B IC50 1.4 ug.mL-1 10.1016/j.ejmech.2009.05.013
Homo sapiens Cathepsin B INH 1.5 10'4/M/s 10.1016/j.ejmech.2009.05.013
Homo sapiens Cathepsin L Affinity 1000000.0 M-1 s-1 10.1016/j.bmcl.2003.12.030
Homo sapiens Cathepsin L INH 1.0 10'6/M/s 10.1016/j.ejmech.2009.05.013
Homo sapiens Trypsin I Affinity 6e-05 M 10.1016/j.bmcl.2003.12.030
Sus scrofa Pepsin A Affinity 1.4e-08 M 10.1016/j.bmcl.2003.12.030
Sus scrofa Pepsin A Ki 14.0 nM 10.1016/j.bmcl.2003.12.030
None Unchecked INH 1.4 10'-8M 10.1016/j.ejmech.2009.05.013
None Unchecked INH 6.0 10'-5M 10.1016/j.ejmech.2009.05.013

Metabolism Information