Bioactive Compound Details

BioIDbio2973
NameARGATROBAN
ChEMBL IDCHEMBL1166
Molecular FormulaC23H36N6O5S
Molecular Weight508.65
Molecular Weight (Monoisotopic)508.2468
TypeSmall molecule
Max PhasePhase 4
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsACOVA|ARGATROBAN|ARGATROBAN ANHYDROUS|ARGATROBAN HYDRATE|ARGATROBAN IN DEXTROSE|ARGATROBAN IN SODIUM CHLORIDE|ARGATROBAN MONOHYDRATE|ARGIPIDINE|DK-7419|GN-1600|GN1600|MCI-9038|MD-805
SmilesCC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
InchiInChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1
Inchi KeyKXNPVXPOPUZYGB-IOVMHBDKSA-N
Molecular SpeciesZWITTERION
Targets32.0
Bioactivities145.0
Np Likeness Score-0.02
Records Key['Argatroban', '1 ; Argatroban', 'Argatroban', 'Argatroban', 'Argatroban', '1 (argatroban)', 'Argatroban 1', 'Argatgroban', 'aragatroban', 'Argatroban', 'argatroban', 'Argatroban', 'argatroban', 'Argatroban', '1ETR (table 1)', 'argatroban', 'argatroban', '30 (argatroban(MD-805))', 'argatroban', 'Argatroban', 'Argatroban', 'argatroban', 'Argatroban', 'Agartroban', 'ARGATROBAN', 'argatroban', 'SID174006836', 'Argatroban', 'Argatroban', 'ARGATROBAN', 'Argatroban, MD-805', 'Argatroban', 'Argatroban Monohydrate', 'Argatroban', 'Argatroban', 'ARGATROBAN', 'Argatroban', 'ARGATROBAN', 'SAM001246661', 'Argatroban', '201', 'ARGATROBAN', 'Argatroban', 'ARGATROBAN', 'Argatroban', 'COVC-1212772618', 'Argatroban', 'BA1001043']
Records Name['(S)-1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentyl]-4-methyl-piperidine-2-carboxylic acid (Argatroban (MQPA))', '(2R,4S)-1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '(2R,4S)-1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '(2R,4S)-1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '1-[(2R,3S)-5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '(2R,4R)-1-[(S)-5-Guanidino-2-((R)-3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '(2R,4S)-1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '(2R,4S)-1-{5-Guanidino-2-[methyl-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonyl)-amino]-pentanoyl}-4-methyl-piperidine-2-carboxylic acid', 'Argatroban', '(2R,4S)-1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '(2R,4S)-1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid (Argatroban)', '(2R,4R)-1-[(S)-5-Guanidino-2-((R)-3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', 'argatroban', '(2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl)-4-methylpiperidine-2-carboxylic acid', '1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '(2R,4R)-1-[(S)-5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '(2R,4S)-1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piper
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure