astin B

Details

• Internal ID: d6f7b275-51a9-4ba0-95ae-a138de76449c
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 17,18-dichloro-3-ethyl-13-(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
• SMILES (Canonical): CCC1C(=O)N2CC(C(C2C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)N1)C3=CC=CC=C3)CO)C(C)O)Cl)Cl
• SMILES (Isomeric): CCC1C(=O)N2CC(C(C2C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)N1)C3=CC=CC=C3)CO)C(C)O)Cl)Cl
• InChI: InChI=1S/C25H33Cl2N5O7/c1-3-15-25(39)32-10-14(26)19(27)21(32)24(38)31-20(12(2)34)23(37)30-17(11-33)22(36)29-16(9-18(35)28-15)13-7-5-4-6-8-13/h4-8,12,14-17,19-21,33-34H,3,9-11H2,1-2H3,(H,28,35)(H,29,36)(H,30,37)(H,31,38)
• InChI Key: DQILVZOWLYBPKT-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₃Cl₂N₅O₇
• Molecular Weight: 586.50 g/mol
• Exact Mass: 585.1757038 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 0.60

Synonyms

• 151201-76-2
• 17,18-dichloro-3-ethyl-13-(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
• AKOS040761383

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	99.18%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.90%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.79%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.35%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.39%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.11%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.20%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.66%	93.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.88%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.94%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.23%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.84%	96.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.78%	97.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.97%	97.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.75%	90.08%

Plants that contains it

• Aster tataricus

Cross-Links

• PubChem: 15233655
• LOTUS: LTS0070211
• wikiData: Q104986977