15-[3-(Diaminomethylideneamino)propyl]-2-ethylidene-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,19-dimethyl-8-(2-methylbutyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

Details

• Internal ID: 63eb3c2c-025f-4ecb-9de9-551dd258f960
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,19-dimethyl-8-(2-methylbutyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• SMILES (Canonical): CCC(C)CC1C(=O)NC(CC(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)NC(=CC)C(=O)NC(C(=O)N1)C)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C)CCCN=C(N)N)C(=O)O
• SMILES (Isomeric): CCC(C)CC1C(=O)NC(CC(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)NC(=CC)C(=O)NC(C(=O)N1)C)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C49H74N10O12/c1-9-27(3)24-37-46(66)59-38(48(69)70)26-41(61)55-35(17-14-22-52-49(50)51)45(65)56-34(19-18-28(4)23-29(5)39(71-8)25-32-15-12-11-13-16-32)30(6)42(62)57-36(47(67)68)20-21-40(60)54-33(10-2)44(64)53-31(7)43(63)58-37/h10-13,15-16,18-19,23,27,29-31,34-39H,9,14,17,20-22,24-26H2,1-8H3,(H,53,64)(H,54,60)(H,55,61)(H,56,65)(H,57,62)(H,58,63)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)
• InChI Key: CJBURLKHSGYKKJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₄N₁₀O₁₂
• Molecular Weight: 995.20 g/mol
• Exact Mass: 994.54876783 g/mol
• Topological Polar Surface Area (TPSA): 352.00 Ų
• XlogP: 2.30

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
CHEMBL2581	P07339	Cathepsin D	99.57%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.56%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.20%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.19%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.89%	91.11%
CHEMBL3837	P07711	Cathepsin L	96.48%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.99%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	94.11%	91.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.99%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.80%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.22%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.19%	97.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.51%	97.64%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.35%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	91.57%	94.75%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.75%	85.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.22%	90.71%
CHEMBL1255126	O15151	Protein Mdm4	88.85%	90.20%
CHEMBL2535	P11166	Glucose transporter	87.51%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.49%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.15%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.74%	96.47%
CHEMBL4072	P07858	Cathepsin B	86.28%	93.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.09%	90.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.44%	100.00%
CHEMBL233	P35372	Mu opioid receptor	83.22%	97.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.64%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85431035
• LOTUS: LTS0238692
• wikiData: Q103817773