2-(dimethylamino)-3-hydroxy-N-[7-[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]-3-phenylpropanamide

Details

• Internal ID: 5ca5a4c0-a755-418a-8d6c-f4ead69c4565
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-(dimethylamino)-3-hydroxy-N-[7-[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]-3-phenylpropanamide
• SMILES (Canonical): CC(C)C1C(C(=O)NC(C(=O)NC=CC2=CC=C(O1)C=C2)C(C3=CC=CC=C3)O)NC(=O)C(C(C4=CC=CC=C4)O)N(C)C
• SMILES (Isomeric): CC(C)C1C(C(=O)NC(C(=O)NC=CC2=CC=C(O1)C=C2)C(C3=CC=CC=C3)O)NC(=O)C(C(C4=CC=CC=C4)O)N(C)C
• InChI: InChI=1S/C34H40N4O6/c1-21(2)31-27(37-34(43)28(38(3)4)30(40)24-13-9-6-10-14-24)33(42)36-26(29(39)23-11-7-5-8-12-23)32(41)35-20-19-22-15-17-25(44-31)18-16-22/h5-21,26-31,39-40H,1-4H3,(H,35,41)(H,36,42)(H,37,43)
• InChI Key: OXPSAWGMQIPSCA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₀N₄O₆
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.29478501 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 4.40

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.77%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.65%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.71%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.68%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.22%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.68%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.82%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.72%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	85.99%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.96%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.77%	89.00%
CHEMBL5028	O14672	ADAM10	83.74%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.94%	95.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.38%	83.00%

Plants that contains it

• Scutia buxifolia

Cross-Links

• PubChem: 163033368
• LOTUS: LTS0083357
• wikiData: Q105202850