cyclocinamide B

Details

• Internal ID: 029b6c7d-1e30-4e48-becb-5f42970e1824
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: N-[2-[[(3R,6S,10R,13S)-3-(2-amino-2-oxoethyl)-10-[(5-bromo-1H-indol-3-yl)methyl]-13-hydroxy-2,5,9,12-tetraoxo-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-2-oxoethyl]-4,5-dichloro-1-methylpyrrole-2-carboxamide
• SMILES (Canonical): CN1C(=CC(=C1Cl)Cl)C(=O)NCC(=O)NC2CNC(=O)C(NC(=O)C(CNC(=O)C(NC2=O)CC(=O)N)O)CC3=CNC4=C3C=C(C=C4)Br
• SMILES (Isomeric): CN1C(=CC(=C1Cl)Cl)C(=O)NCC(=O)N[C@H]2CNC(=O)[C@H](NC(=O)[C@H](CNC(=O)[C@H](NC2=O)CC(=O)N)O)CC3=CNC4=C3C=C(C=C4)Br
• InChI: InChI=1S/C29H32BrCl2N9O8/c1-41-20(6-15(31)24(41)32)28(48)37-11-23(44)38-19-9-35-25(45)17(4-12-8-34-16-3-2-13(30)5-14(12)16)40-29(49)21(42)10-36-26(46)18(7-22(33)43)39-27(19)47/h2-3,5-6,8,17-19,21,34,42H,4,7,9-11H2,1H3,(H2,33,43)(H,35,45)(H,36,46)(H,37,48)(H,38,44)(H,39,47)(H,40,49)/t17-,18-,19+,21+/m1/s1
• InChI Key: NQEPESITNWAAHG-BNDYYXHWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₂BrCl₂N₉O₈
• Molecular Weight: 785.40 g/mol
• Exact Mass: 783.09343 g/mol
• Topological Polar Surface Area (TPSA): 259.00 Ų
• XlogP: -0.60

Synonyms

• CHEMBL228171
• N-[2-[[(3R,6S,10R,13S)-3-(2-amino-2-oxoethyl)-10-[(5-bromo-1H-indol-3-yl)methyl]-13-hydroxy-2,5,9,12-tetraoxo-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-2-oxoethyl]-4,5-dichloro-1-methylpyrrole-2-carboxamide

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	99.03%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	98.40%	89.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.18%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.79%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.52%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	97.13%	83.82%
CHEMBL255	P29275	Adenosine A2b receptor	94.70%	98.59%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	92.67%	90.71%
CHEMBL3384	Q16512	Protein kinase N1	91.94%	80.71%
CHEMBL4208	P20618	Proteasome component C5	91.62%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.83%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.76%	96.90%
CHEMBL230	P35354	Cyclooxygenase-2	88.55%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.77%	95.56%
CHEMBL4073	P09237	Matrix metalloproteinase 7	87.43%	97.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.14%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.90%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.86%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.83%	82.69%
CHEMBL4530	P00488	Coagulation factor XIII	84.65%	96.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.44%	95.56%
CHEMBL220	P22303	Acetylcholinesterase	84.25%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.14%	89.00%
CHEMBL2535	P11166	Glucose transporter	83.50%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.24%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.63%	90.71%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.28%	95.50%
CHEMBL1781	P11387	DNA topoisomerase I	82.17%	97.00%
CHEMBL4805	Q99572	P2X purinoceptor 7	82.05%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.15%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.91%	91.07%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.51%	93.03%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.15%	96.00%
CHEMBL2443	P49862	Kallikrein 7	80.07%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16679811
• LOTUS: LTS0075125
• wikiData: Q105183734