(2S,4S)-2-(dimethylamino)-N-[(3S,4R,7R,10Z)-7-[(R)-hydroxy(phenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-4-methylhexanamide

Details

• Internal ID: 427223a8-3414-442d-9ebb-e12d004e7262
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (2S,4S)-2-(dimethylamino)-N-[(3S,4R,7R,10Z)-7-[(R)-hydroxy(phenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-4-methylhexanamide
• SMILES (Canonical): CCC(C)CC(C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)C(C3=CC=CC=C3)O)C(C)C)N(C)C
• SMILES (Isomeric): CC[C@H](C)C[C@@H](C(=O)N[C@@H]1[C@@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@H](NC1=O)[C@@H](C3=CC=CC=C3)O)C(C)C)N(C)C
• InChI: InChI=1S/C32H44N4O5/c1-7-21(4)19-25(36(5)6)30(38)35-27-29(20(2)3)41-24-15-13-22(14-16-24)17-18-33-31(39)26(34-32(27)40)28(37)23-11-9-8-10-12-23/h8-18,20-21,25-29,37H,7,19H2,1-6H3,(H,33,39)(H,34,40)(H,35,38)/b18-17-/t21-,25-,26+,27+,28+,29-/m0/s1
• InChI Key: LXADJSSMLIATRP-QEEUFPDTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₄N₄O₅
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.33117052 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 5.20

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	99.39%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	98.45%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.32%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.49%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.45%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.15%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.95%	99.17%
CHEMBL3837	P07711	Cathepsin L	90.84%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.20%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	87.31%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.47%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.74%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.31%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.89%	94.73%
CHEMBL5028	O14672	ADAM10	81.84%	97.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.71%	90.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.39%	95.50%

Plants that contains it

• Scutia buxifolia

Cross-Links

• PubChem: 163188154
• LOTUS: LTS0098227
• wikiData: Q105158714