Cilastatin

Details

• Internal ID: 0e817108-967e-4667-a287-a8be44db5fe9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
• IUPAC Name: (Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
• SMILES (Canonical): CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)O)C
• SMILES (Isomeric): CC1(C[C@@H]1C(=O)N/C(=C\CCCCSC[C@@H](C(=O)O)N)/C(=O)O)C
• InChI: InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
• InChI Key: DHSUYTOATWAVLW-WFVMDLQDSA-N
• Popularity: 3,140 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆N₂O₅S
• Molecular Weight: 358.50 g/mol
• Exact Mass: 358.15624311 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: -1.00

Synonyms

• 82009-34-5
• Cilastatina
• Cilastatine
• Cilastatinum
• MK-791
• Cilastatin (INN)
• MK0791
• CHEBI:3697
• (2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-{[(1S)-2,2-dimethylcyclopropyl]formamido}hept-2-enoic acid
• Cilastatin acid
• 141A6AMN38
• MK 0791
• Cilastatine [French]
• Cilastatinum [Latin]
• CILASTATIN [INN]
• Cilastatina [Spanish]
• Cilastatin [INN:BAN]
• (Z)-(S)-6-carboxy-6-[(S)-2,2-dimethylcyclopropanecarboxamido]hex-5-enyl-L-cysteine
• (Z)-7-(((R)-2-amino-2-carboxyethyl)thio)-2-((S)-2,2-dimethylcyclopropane-1-carboxamido)hept-2-enoic acid
• Cilastin
• (L)-7-(2-Amino-2-carboxy-ethylsulfanyl)-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid
• (Z)-7-((R)-2-Amino-2-carboxy-ethylsulfanyl)-2-[((S)-2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid
• NCGC00181346-01
• EINECS 279-875-8
• Cilastastin
• UNII-141A6AMN38
• MFCD00867379
• MK791
• CILASTATIN [MI]
• 81129-83-1
• CILASTATIN [VANDF]
• CHEMBL766
• CILASTATIN [WHO-DD]
• SCHEMBL37051
• 2-Heptenoic acid, 7-((2-amino-2-carboxyethyl)thio)-2-(((2,2-dimethylcyclopropyl)carbonyl)amino)-, (R-(R*,S*-(Z)))-
• BIDD:GT0782
• GTPL5166
• DTXSID8048238
• EX-A4954
• HY-A0166
• AC-268
• BDBM50367502
• AKOS015962144
• CS-8177
• DB01597
• (2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid
• DS-11972
• C01675
• D07698
• A840230
• Q418201
• SR-01000781260
• SR-01000781260-3
• (Z)-7-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropyl]carbonylamino]hept-2-enoic acid
• (Z)-7-[[(2R)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid
• 2-Heptenoic acid, 7-[[(2R)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-, (2Z)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.55%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.29%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.99%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.89%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.59%	96.47%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	91.53%	92.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.10%	99.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	89.72%	94.00%
CHEMBL236	P41143	Delta opioid receptor	88.83%	99.35%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.83%	95.58%
CHEMBL2514	O95665	Neurotensin receptor 2	88.06%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.10%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.85%	94.33%
CHEMBL2581	P07339	Cathepsin D	85.47%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.35%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.85%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.28%	97.09%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.12%	96.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.07%	95.50%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.58%	85.31%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.24%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.65%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.97%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6435415
• LOTUS: LTS0066087
• wikiData: Q418201