DC-52 citrate

Details

• Internal ID: 30628b54-b9f7-415d-9d44-3a42866defaf
• Taxonomy: Organoheterocyclic compounds > Tetrahydroisoquinolines
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;11-methoxy-18-methyl-7-oxa-17,18-diazapentacyclo[7.7.1.12,5.06,17.010,15]octadeca-10(15),11,13-triene-3-carboxylic acid
• SMILES (Canonical): CN1C2CC(C1C3CC4=C(C5N3C2OC5)C(=CC=C4)OC)C(=O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
• SMILES (Isomeric): CN1C2CC(C1C3CC4=C(C5N3C2OC5)C(=CC=C4)OC)C(=O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
• InChI: InChI=1S/C18H22N2O4.C6H8O7/c1-19-12-7-10(18(21)22)16(19)11-6-9-4-3-5-14(23-2)15(9)13-8-24-17(12)20(11)13;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,10-13,16-17H,6-8H2,1-2H3,(H,21,22);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChI Key: MTZMRPGOPJFNLW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀N₂O₁₁
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.18495978 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 0.00

Synonyms

• MLS002702904
• NSC-601422
• Quinocarcin citrate
• CHEMBL1723338
• MTZMRPGOPJFNLW-UHFFFAOYSA-N
• SMR001566721
• 2-hydroxypropane-1,2,3-tricarboxylic acid;11-methoxy-18-methyl-7-oxa-17,18-diazapentacyclo[7.7.1.12,5.06,17.010,15]octadeca-10(15),11,13-triene-3-carboxylic acid

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.39%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.73%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.88%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.36%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.41%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.49%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.93%	99.17%
CHEMBL5028	O14672	ADAM10	84.35%	97.50%
CHEMBL3891	P07384	Calpain 1	84.27%	93.04%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.49%	100.00%
CHEMBL2535	P11166	Glucose transporter	83.21%	98.75%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	83.00%	85.83%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.55%	89.00%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	82.13%	98.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.64%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.47%	89.62%
CHEMBL217	P14416	Dopamine D2 receptor	80.75%	95.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.17%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6917927
• LOTUS: LTS0092118
• wikiData: Q104397510