[D-AspA(3)]MC-Y(OMe)R

Details

• Internal ID: 8f62f66b-70f4-4867-a479-ba06ad9cda74
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxy-3-methoxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• SMILES (Canonical): CC1C(NC(=O)C(NC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC2=CC(=C(C=C2)O)OC)C(=O)O)CCCN=C(N)N)C=CC(=CC(C)C(CC3=CC=CC=C3)OC)C
• SMILES (Isomeric): C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC2=CC(=C(C=C2)O)OC)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
• InChI: InChI=1S/C52H72N10O14/c1-28(23-29(2)41(75-7)25-33-13-10-9-11-14-33)16-18-35-30(3)45(66)59-37(50(71)72)19-21-44(65)62(6)32(5)47(68)56-31(4)46(67)60-38(24-34-17-20-40(63)42(26-34)76-8)49(70)61-39(51(73)74)27-43(64)57-36(48(69)58-35)15-12-22-55-52(53)54/h9-11,13-14,16-18,20,23,26,29-31,35-39,41,63H,5,12,15,19,21-22,24-25,27H2,1-4,6-8H3,(H,56,68)(H,57,64)(H,58,69)(H,59,66)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b18-16+,28-23+/t29-,30-,31+,35-,36-,37+,38-,39+,41-/m0/s1
• InChI Key: OTKAUTRTWSXHHC-QRQIOJMRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₇₂N₁₀O₁₄
• Molecular Weight: 1061.20 g/mol
• Exact Mass: 1060.52294701 g/mol
• Topological Polar Surface Area (TPSA): 373.00 Ų
• XlogP: 1.60

Synonyms

• [D-AspA(3)]MC-Y(OMe)R
• DTXSID701047460
• NS00114615

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	99.91%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.70%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.03%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.90%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.24%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	96.96%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.85%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.59%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.66%	95.89%
CHEMBL2535	P11166	Glucose transporter	94.42%	98.75%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	93.47%	91.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.92%	90.71%
CHEMBL217	P14416	Dopamine D2 receptor	92.42%	95.62%
CHEMBL4644	P41968	Melanocortin receptor 3	91.87%	99.52%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.17%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.92%	85.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.22%	97.64%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.20%	95.50%
CHEMBL1902	P62942	FK506-binding protein 1A	88.71%	97.05%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.00%	97.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.83%	99.15%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.02%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.22%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.90%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.69%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.57%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.24%	89.00%
CHEMBL3837	P07711	Cathepsin L	82.17%	96.61%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.02%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 155802251
• LOTUS: LTS0136993
• wikiData: Q104246700