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4-(diaminomethylideneamino)butyl (1S,10R)-10-heptyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6,8-triene-5-carboxylate

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 bc232d0f-468b-4b73-b707-32f59ff299ab
Taxonomy Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydropyrimidines
IUPAC Name 4-(diaminomethylideneamino)butyl (1S,10R)-10-heptyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6,8-triene-5-carboxylate
SMILES (Canonical) CCCCCCCC1CC2CCC3=C(C(=NC(=N1)N23)CCCCC)C(=O)OCCCCN=C(N)N
SMILES (Isomeric) CCCCCCC[C@@H]1C[C@@H]2CCC3=C(C(=NC(=N1)N23)CCCCC)C(=O)OCCCCN=C(N)N
InChI InChI=1S/C27H46N6O2/c1-3-5-7-8-10-13-20-19-21-15-16-23-24(25(34)35-18-12-11-17-30-26(28)29)22(14-9-6-4-2)32-27(31-20)33(21)23/h20-21H,3-19H2,1-2H3,(H4,28,29,30)/t20-,21+/m1/s1
InChI Key OLMJSUULLUIXMS-RTWAWAEBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H46N6O2
Molecular Weight 486.70 g/mol
Exact Mass 486.36822473 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.83
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-(diaminomethylideneamino)butyl (1S,10R)-10-heptyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6,8-triene-5-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9836 98.36%
Caco-2 - 0.7162 71.62%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5690 56.90%
OATP2B1 inhibitior - 0.7124 71.24%
OATP1B1 inhibitior + 0.8803 88.03%
OATP1B3 inhibitior + 0.9385 93.85%
MATE1 inhibitior + 0.5600 56.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8055 80.55%
P-glycoprotein inhibitior - 0.4316 43.16%
P-glycoprotein substrate + 0.6647 66.47%
CYP3A4 substrate + 0.6753 67.53%
CYP2C9 substrate - 0.5973 59.73%
CYP2D6 substrate - 0.8879 88.79%
CYP3A4 inhibition + 0.6252 62.52%
CYP2C9 inhibition - 0.6717 67.17%
CYP2C19 inhibition - 0.6649 66.49%
CYP2D6 inhibition - 0.6720 67.20%
CYP1A2 inhibition - 0.6063 60.63%
CYP2C8 inhibition + 0.6627 66.27%
CYP inhibitory promiscuity - 0.6744 67.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5966 59.66%
Eye corrosion - 0.9779 97.79%
Eye irritation - 0.8765 87.65%
Skin irritation - 0.7551 75.51%
Skin corrosion - 0.9014 90.14%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition - 0.7400 74.00%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5120 51.20%
skin sensitisation - 0.8226 82.26%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.4869 48.69%
Acute Oral Toxicity (c) III 0.5271 52.71%
Estrogen receptor binding + 0.5401 54.01%
Androgen receptor binding + 0.7277 72.77%
Thyroid receptor binding + 0.5566 55.66%
Glucocorticoid receptor binding - 0.4702 47.02%
Aromatase binding + 0.5905 59.05%
PPAR gamma + 0.6357 63.57%
Honey bee toxicity - 0.9073 90.73%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.8022 80.22%
Fish aquatic toxicity + 0.9703 97.03%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.57% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.37% 96.09%
CHEMBL261 P00915 Carbonic anhydrase I 94.49% 96.76%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.16% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.94% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.45% 97.09%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 93.23% 90.24%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.69% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 92.27% 89.63%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 91.50% 91.81%
CHEMBL2885 P07451 Carbonic anhydrase III 89.88% 87.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.17% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.97% 92.86%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.88% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.46% 86.33%
CHEMBL4072 P07858 Cathepsin B 86.45% 93.67%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.25% 97.29%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.95% 96.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.59% 92.68%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.86% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.78% 95.50%
CHEMBL3891 P07384 Calpain 1 83.96% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.96% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.45% 96.90%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.38% 92.08%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.10% 82.69%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.94% 97.47%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.61% 95.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.60% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.29% 94.33%
CHEMBL2581 P07339 Cathepsin D 80.97% 98.95%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.40% 90.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.08% 91.11%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162987788
LOTUS LTS0051843
wikiData Q105194028