MC-RAba

Details

• Internal ID: a9cb8aa4-202f-42e4-ae31-8147ec200d57
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-8-[3-(diaminomethylideneamino)propyl]-15-ethyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• SMILES (Canonical): CCC1C(=O)NC(C(C(=O)NC(CCC(=O)N(C(=C)C(=O)NC(C(=O)NC(C(=O)NC(C(C(=O)N1)C)C(=O)O)CCCN=C(N)N)C)C)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
• SMILES (Isomeric): CC[C@H]1C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N(C(=C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N1)C)C(=O)O)CCCN=C(N)N)C)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
• InChI: InChI=1S/C47H70N10O12/c1-10-32-43(63)53-33(19-18-25(2)23-26(3)36(69-9)24-31-15-12-11-13-16-31)27(4)39(59)55-35(45(65)66)20-21-37(58)57(8)30(7)42(62)51-29(6)41(61)54-34(17-14-22-50-47(48)49)44(64)56-38(46(67)68)28(5)40(60)52-32/h11-13,15-16,18-19,23,26-29,32-36,38H,7,10,14,17,20-22,24H2,1-6,8-9H3,(H,51,62)(H,52,60)(H,53,63)(H,54,61)(H,55,59)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b19-18+,25-23+/t26-,27-,28-,29+,32-,33-,34-,35+,36-,38+/m0/s1
• InChI Key: WXXHHUKDBIZLGN-WGWRYDTPSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₀N₁₀O₁₂
• Molecular Weight: 967.10 g/mol
• Exact Mass: 966.51746771 g/mol
• Topological Polar Surface Area (TPSA): 343.00 Ų
• XlogP: 1.50

Synonyms

There are no found synonyms.

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
CHEMBL4040	P28482	MAP kinase ERK2	99.92%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.66%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.59%	96.09%
CHEMBL4072	P07858	Cathepsin B	96.91%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.90%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.86%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.23%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.63%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.34%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.56%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.18%	97.64%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.97%	91.71%
CHEMBL3837	P07711	Cathepsin L	90.74%	96.61%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.28%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.78%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.76%	96.47%
CHEMBL4644	P41968	Melanocortin receptor 3	85.22%	99.52%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.68%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.42%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.84%	93.00%
CHEMBL1255126	O15151	Protein Mdm4	81.65%	90.20%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.52%	97.25%
CHEMBL255	P29275	Adenosine A2b receptor	80.24%	98.59%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.17%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684761
• LOTUS: LTS0216716
• wikiData: Q104246580