CID 9849350

Details

• Internal ID: 02f7f7d4-b917-4e2a-905c-abff0978ce0a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives
• IUPAC Name: 2-[(2S,3S,6R)-6-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-[(2-amino-3-hydroxypropanoyl)amino]-3,6-dihydro-2H-pyran-2-yl]-5-(diaminomethylideneamino)-2,4-dihydroxypentanoic acid
• SMILES (Canonical): C1=CC(OC(C1NC(=O)C(CO)N)C(CC(CN=C(N)N)O)(C(=O)O)O)N2C=C(C(=NC2=O)N)CO
• SMILES (Isomeric): C1=C[C@@H](O[C@@H]([C@H]1NC(=O)C(CO)N)C(CC(CN=C(N)N)O)(C(=O)O)O)N2C=C(C(=NC2=O)N)CO
• InChI: InChI=1S/C19H30N8O9/c20-10(7-29)15(31)25-11-1-2-12(27-5-8(6-28)14(21)26-18(27)34)36-13(11)19(35,16(32)33)3-9(30)4-24-17(22)23/h1-2,5,9-13,28-30,35H,3-4,6-7,20H2,(H,25,31)(H,32,33)(H2,21,26,34)(H4,22,23,24)/t9?,10?,11-,12+,13-,19?/m0/s1
• InChI Key: QKJJCZYFXJCKRX-AMYGDCFASA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀N₈O₉
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.21357456 g/mol
• Topological Polar Surface Area (TPSA): 306.00 Ų
• XlogP: -8.10

Synonyms

• MIRANESHIN
• DTXSID30986909
• TF-138
• 67527-71-3
• RefChem:925892
• DTXCID601518248
• 2(1H)-Pyrimidinone, 4-amino-1-(4-(((2S)-2-amino-3-hydroxy-1-oxopropyl)amino)-9-((aminoiminomethyl)amino)-6-C-carboxy-2,3,4,7,9-pentadeoxy-alpha-L-talo-non-2-enopyranosyl)-5-(hydroxymethyl)-
• 614-077-9
• WPS3TSW377
• 2-[(2S,3S,6R)-6-[4-Amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-[(2-amino-3-hydroxypropanoyl)amino]-3,6-dihydro-2H-pyran-2-yl]-5-(diaminomethylideneamino)-2,4-dihydroxypentanoic acid
• CHEBI:201946

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	98.26%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.10%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.60%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.18%	94.73%
CHEMBL3384	Q16512	Protein kinase N1	89.19%	80.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.08%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.59%	99.17%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.35%	98.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.24%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.93%	94.00%
CHEMBL230	P35354	Cyclooxygenase-2	81.93%	89.63%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.97%	86.33%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.73%	92.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.16%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9849350
• LOTUS: LTS0107885
• wikiData: Q77368239