(6aR,9S)-N-[(2R,5S,8S,8aS)-8a-hydroxy-2,8-dimethyl-5-(2-methylpropyl)-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

Details

• Internal ID: af11c94b-d69e-46d3-b649-64b912a94021
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (6aR,9S)-N-[(2R,5S,8S,8aS)-8a-hydroxy-2,8-dimethyl-5-(2-methylpropyl)-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• SMILES (Canonical): CC1C2(N(C(C(=O)N1)CC(C)C)C(=O)C(O2)(C)NC(=O)C3CN(C4CC5=CNC6=CC=CC(=C56)C4=C3)C)O
• SMILES (Isomeric): C[C@H]1[C@]2(N([C@H](C(=O)N1)CC(C)C)C(=O)[C@](O2)(C)NC(=O)[C@@H]3CN([C@@H]4CC5=CNC6=CC=CC(=C56)C4=C3)C)O
• InChI: InChI=1S/C28H35N5O5/c1-14(2)9-22-25(35)30-15(3)28(37)33(22)26(36)27(4,38-28)31-24(34)17-10-19-18-7-6-8-20-23(18)16(12-29-20)11-21(19)32(5)13-17/h6-8,10,12,14-15,17,21-22,29,37H,9,11,13H2,1-5H3,(H,30,35)(H,31,34)/t15-,17-,21+,22-,27+,28-/m0/s1
• InChI Key: JUCIBGILHVUKSN-RGJDLGOKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₅N₅O₅
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.26381923 g/mol
• Topological Polar Surface Area (TPSA): 127.00 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
CHEMBL2581	P07339	Cathepsin D	99.60%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.84%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.66%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.90%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.02%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.36%	89.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	92.21%	88.56%
CHEMBL4073	P09237	Matrix metalloproteinase 7	91.93%	97.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.79%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	91.19%	91.49%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.13%	93.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.66%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.54%	99.23%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	88.18%	85.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.08%	82.69%
CHEMBL2535	P11166	Glucose transporter	87.51%	98.75%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.96%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.61%	97.09%
CHEMBL217	P14416	Dopamine D2 receptor	86.30%	95.62%
CHEMBL4040	P28482	MAP kinase ERK2	85.34%	83.82%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.99%	90.08%
CHEMBL5028	O14672	ADAM10	83.67%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.07%	86.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.62%	95.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.01%	94.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.42%	98.33%
CHEMBL4805	Q99572	P2X purinoceptor 7	81.20%	97.50%
CHEMBL3837	P07711	Cathepsin L	81.19%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	80.62%	90.17%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	80.27%	88.42%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.08%	97.64%

Plants that contains it

• Cenchrus echinatus

Cross-Links

• PubChem: 14753573
• LOTUS: LTS0127683
• wikiData: Q104388784