Netropsin

Details

• Internal ID: 84dd354a-2d21-4f38-b7a8-03c2dac7bc0a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
• IUPAC Name: N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide
• SMILES (Canonical): CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CN=C(N)N
• SMILES (Isomeric): CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CN=C(N)N
• InChI: InChI=1S/C18H26N10O3/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24)
• InChI Key: IDBIFFKSXLYUOT-UHFFFAOYSA-N
• Popularity: 598 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆N₁₀O₃
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.21893473 g/mol
• Topological Polar Surface Area (TPSA): 211.00 Ų
• XlogP: -3.10

Synonyms

• 1438-30-8
• Antibiotic 1142
• Sinanomycin
• Congocidin
• Congocidine
• Antibiotic T-1384
• Netropsin dihydrochloride
• 64B3O0RD7N
• CHEMBL307767
• N-(3-amino-3-iminopropyl)-4-(4-(2-guanidinoacetamido)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxamide
• NSC-3067
• CH-777-A
• NSC 3067
• Antibiotic T1384
• BRN 0376913
• Antibiotic T 1384
• NETROPSIN [MI]
• K-117
• BDBM17
• 2814-A
• T 1384
• T-1384
• UNII-64B3O0RD7N
• N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide
• SCHEMBL197747
• SCHEMBL24312520
• DTXSID00879834
• IDBIFFKSXLYUOT-UHFFFAOYSA-N
• BDBM50055660
• HSCI1_000283
• AKOS040744856
• F 6
• N,4'-Bi(pyrrole-2-carboxamide), N'-(2-carbamoylethyl)-4-((2-guanidinoacetimidoyl)amino)-1,1'-dimethyl-
• NCI60_002614
• 4-22-00-06712 (Beilstein Handbook Reference)
• J-007877
• Q3874969
• 1-amino-3-(4-(4-(2-(amino(iminio)methylamino)acetamido)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxamido)propan-1-iminium
• 2N-(3-amino-3-iminopropyl)-4-[4-amino(imino)methylaminomethylcarboxamido-1-methyl-1H-2-pyrrolylcarboxamido]-1-methyl-1H-2-pyrrolecarboxamide
• 2N-(3-amino-3-iminopropyl)-4-[4-amino(imino)methylaminomethylcarboxamido-1-methyl-1H-2-pyrrolylcarboxamido]-1-methyl-1H-2-pyrrolecarboxamide(netropsin)
• 4-((((AMINOIMINOMETHYL)AMINO)ACETYL)AMINO)-N-(5-(((3-AMINO-3-IMINOPROPYL)AMINO)CARBONYL)-1-METHYL-1H-PYRROL-3-YL)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDE
• 4-(2-carbamimidamidoacetamido)-N-{5-[(2-carbamimidoylethyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}-1-methyl-1H-pyrrole-2-carboxamide
• 4-(2-Guanidino-acetylamino)-1-methyl-1H-pyrrole-2-carboxylic acid [5-(2-carbamimidoyl-ethylcarbamoyl)-1-methyl-2,3-dihydro-1H-pyrrol-3-yl]-amide
• N'-(2-AMIDINOETHYL)-4-(2-GUANIDINOACETAMIDO)-1,1'-DIMETHYL-N,4'-BI(PYRROLE-2-CARBOXAMIDE)
• N-(5-{[(3Z)-3-amino-3-iminopropyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-4-[(N-carbamimidoylglycyl)amino]-1-methyl-1H-pyrrole-2-carboxamide

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	98.45%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	95.12%	89.63%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	90.68%	91.79%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	90.41%	97.88%
CHEMBL3401	O75469	Pregnane X receptor	89.74%	94.73%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	88.46%	91.83%
CHEMBL4208	P20618	Proteasome component C5	88.03%	90.00%
CHEMBL5122	Q16832	Discoidin domain-containing receptor 2	87.92%	92.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.66%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.04%	99.17%
CHEMBL5319	Q08345	Epithelial discoidin domain-containing receptor 1	86.83%	90.30%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	86.57%	87.16%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.19%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.11%	95.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.97%	91.07%
CHEMBL1936	P10721	Stem cell growth factor receptor	81.90%	84.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 4461
• LOTUS: LTS0135090
• wikiData: Q3874969