Antibiotic TAN 1057A

Details

• Internal ID: f2bf75f0-433b-4a4b-b080-2c5c93234876
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (3S)-3-amino-N-[(5S)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide
• SMILES (Canonical): CN(C1CN=C(NC1=O)NC(=O)N)C(=O)CC(CCCN=C(N)N)N
• SMILES (Isomeric): CN([C@H]1CN=C(NC1=O)NC(=O)N)C(=O)C[C@H](CCCN=C(N)N)N
• InChI: InChI=1S/C13H25N9O3/c1-22(8-6-19-13(20-10(8)24)21-12(17)25)9(23)5-7(14)3-2-4-18-11(15)16/h7-8H,2-6,14H2,1H3,(H4,15,16,18)(H4,17,19,20,21,24,25)/t7-,8-/m0/s1
• InChI Key: ZMWBCGMRXBPXEU-YUMQZZPRSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₅N₉O₃
• Molecular Weight: 355.40 g/mol
• Exact Mass: 355.20803569 g/mol
• Topological Polar Surface Area (TPSA): 207.00 Ų
• XlogP: -4.20

Synonyms

• TAN-1057A
• 128126-44-3
• 74EKN36H9V
• (3S)-3-amino-N-[(5S)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide
• Hexanamide, 3-amino-N-(2-((aminocarbonyl)amino)-1,4,5,6-tetrahydro-4-oxo-5-pyrimidinyl)-6-((aminoiminomethyl)amino)-N-methyl-, (S-(R*,R*))-
• Tan 1057A
• UNII-74EKN36H9V
• SCHEMBL871915
• DTXSID20926076
• Hexanamide, 3-amino-N-(2-((aminocarbonyl)amino)-1,4,5,6-tetrahydro-4-oxa-5-pyrimidinyl)-6-((aminoiminomethyl)amino)-N-methyl-, (S-(R*,R*))-
• (3S)-3-AMINO-N-((5S)-2-((AMINOCARBONYL)AMINO)-1,4,5,6-TETRAHYDRO-6-OXO-5-PYRIMIDINYL)-6-((AMINOIMINOMETHYL)AMINO)-N-METHYLHEXANAMIDE
• HEXANAMIDE, 3-AMINO-N-((5S)-2-((AMINOCARBONYL)AMINO)-1,4,5,6-TETRAHYDRO-4-OXO-5-PYRIMIDINYL)-6-((AMINOIMINOMETHYL)AMINO)-N-METHYL-, (3S)-
• HEXANAMIDE, 3-AMINO-N-((5S)-2-((AMINOCARBONYL)AMINO)-1,4,5,6-TETRAHYDRO-6-OXO-5-PYRIMIDINYL)-6-((AMINOIMINOMETHYL)AMINO)-N-METHYL-, (3S)-
• N-{5-[(3-Amino-6-carbamimidamidohexanoyl)(methyl)amino]-6-hydroxy-4,5-dihydropyrimidin-2-yl}carbamimidic 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	99.14%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	96.38%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.31%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.19%	94.45%
CHEMBL204	P00734	Thrombin	94.89%	96.01%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.79%	97.09%
CHEMBL255	P29275	Adenosine A2b receptor	90.87%	98.59%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.77%	90.71%
CHEMBL261	P00915	Carbonic anhydrase I	89.10%	96.76%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.68%	90.08%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.39%	95.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.61%	89.34%
CHEMBL2581	P07339	Cathepsin D	84.54%	98.95%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	84.50%	82.86%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.44%	99.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.20%	97.50%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.92%	83.10%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.89%	96.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.28%	94.33%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.00%	98.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.61%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.32%	95.56%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.17%	88.56%
CHEMBL2535	P11166	Glucose transporter	81.90%	98.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.85%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	81.57%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.11%	96.47%
CHEMBL2185	Q96GD4	Serine/threonine-protein kinase Aurora-B	80.88%	96.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3035519
• LOTUS: LTS0086118
• wikiData: Q77505356