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Tan 1057B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 3eed1598-7b80-427b-900a-7935410ba3d4
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (3S)-3-amino-N-[(5R)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide
SMILES (Canonical)
SMILES (Isomeric)
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-JGVFFNPUSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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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
Atomic LogP (AlogP) -3.26
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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TAN-1057B
128126-45-4
DTXSID30155815
RefChem:932540
DTXCID2078306
(3S)-3-amino-N-[(5R)-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-, (R-(R*,S*))-
TAN-1057 A
SCHEMBL29511021
CHEBI:212087
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Tan 1057B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7844 78.44%
Caco-2 - 0.8145 81.45%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5293 52.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9438 94.38%
OATP1B3 inhibitior + 0.9424 94.24%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.7962 79.62%
P-glycoprotein inhibitior - 0.7797 77.97%
P-glycoprotein substrate + 0.6453 64.53%
CYP3A4 substrate + 0.6545 65.45%
CYP2C9 substrate + 0.5939 59.39%
CYP2D6 substrate - 0.7520 75.20%
CYP3A4 inhibition - 0.9926 99.26%
CYP2C9 inhibition - 0.8693 86.93%
CYP2C19 inhibition - 0.8873 88.73%
CYP2D6 inhibition - 0.9283 92.83%
CYP1A2 inhibition - 0.9234 92.34%
CYP2C8 inhibition - 0.8714 87.14%
CYP inhibitory promiscuity - 0.9944 99.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6436 64.36%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9879 98.79%
Skin irritation - 0.7270 72.70%
Skin corrosion - 0.9234 92.34%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8003 80.03%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5967 59.67%
skin sensitisation - 0.8557 85.57%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.7028 70.28%
Acute Oral Toxicity (c) III 0.6164 61.64%
Estrogen receptor binding + 0.5338 53.38%
Androgen receptor binding + 0.5527 55.27%
Thyroid receptor binding + 0.6239 62.39%
Glucocorticoid receptor binding + 0.6537 65.37%
Aromatase binding + 0.6800 68.00%
PPAR gamma - 0.5331 53.31%
Honey bee toxicity - 0.8905 89.05%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.9120 91.20%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 124498
LOTUS LTS0067044
wikiData Q7669302