(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(3E,6R)-6-methoxy-3-methyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

Details

• Internal ID: fa927d64-7273-4abb-808b-9cee030a64a1
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(3E,6R)-6-methoxy-3-methyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5,8-bis(2-methylpropyl)-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)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)CC(C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CCC(CC2=CC=CC=C2)OC)C
• SMILES (Isomeric): C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([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)CC(C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=C/C(=C/C[C@H](CC2=CC=CC=C2)OC)/C
• InChI: InChI=1S/C51H78N10O12/c1-28(2)25-39-47(67)59-40(26-29(3)4)48(68)60-42(50(71)72)32(7)44(64)56-37(17-14-24-54-51(52)53)46(66)55-36(21-19-30(5)18-20-35(73-10)27-34-15-12-11-13-16-34)31(6)43(63)57-38(49(69)70)22-23-41(62)61(9)33(8)45(65)58-39/h11-13,15-16,18-19,21,28-29,31-32,35-40,42H,8,14,17,20,22-27H2,1-7,9-10H3,(H,55,66)(H,56,64)(H,57,63)(H,58,65)(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H4,52,53,54)/b21-19?,30-18+/t31-,32-,35+,36-,37-,38+,39+,40-,42+/m0/s1
• InChI Key: SCAWNGGFANAHEA-PCTRJEKJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₈N₁₀O₁₂
• Molecular Weight: 1023.20 g/mol
• Exact Mass: 1022.58006796 g/mol
• Topological Polar Surface Area (TPSA): 343.00 Ų
• XlogP: 3.30

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	99.73%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.47%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.51%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.63%	95.56%
CHEMBL4072	P07858	Cathepsin B	96.42%	93.67%
CHEMBL3837	P07711	Cathepsin L	95.56%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.24%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.21%	91.11%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.71%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.63%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.22%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.68%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.45%	93.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.85%	91.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.54%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.42%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.69%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.28%	97.09%
CHEMBL1255126	O15151	Protein Mdm4	85.22%	90.20%
CHEMBL4644	P41968	Melanocortin receptor 3	81.36%	99.52%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.01%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163187844
• LOTUS: LTS0220770
• wikiData: Q104887637