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4-(diaminomethylideneamino)butyl (1R,4S,10S)-10-[(Z)-hept-3-enyl]-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-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 bfbbc911-849e-477e-976d-39ab61ed2689
Taxonomy Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydropyrimidines
IUPAC Name 4-(diaminomethylideneamino)butyl (1R,4S,10S)-10-[(Z)-hept-3-enyl]-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
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/h7-8,20-21,23H,3-6,9-19H2,1-2H3,(H,31,32)(H4,28,29,30)/b8-7-/t20-,21+,23-/m0/s1
InChI Key LMIRNBRTDWHRJM-ZVMABWBWSA-N
Popularity 2 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) 118.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.12
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-(diaminomethylideneamino)butyl (1R,4S,10S)-10-[(Z)-hept-3-enyl]-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-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 + 0.9866 98.66%
Caco-2 - 0.7604 76.04%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5147 51.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8500 85.00%
OATP1B3 inhibitior + 0.9392 93.92%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9120 91.20%
P-glycoprotein inhibitior + 0.6790 67.90%
P-glycoprotein substrate + 0.7076 70.76%
CYP3A4 substrate + 0.6845 68.45%
CYP2C9 substrate - 0.6083 60.83%
CYP2D6 substrate - 0.8846 88.46%
CYP3A4 inhibition - 0.7355 73.55%
CYP2C9 inhibition - 0.6782 67.82%
CYP2C19 inhibition - 0.6717 67.17%
CYP2D6 inhibition - 0.7559 75.59%
CYP1A2 inhibition - 0.6698 66.98%
CYP2C8 inhibition + 0.6765 67.65%
CYP inhibitory promiscuity - 0.7219 72.19%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5724 57.24%
Eye corrosion - 0.9783 97.83%
Eye irritation - 0.9582 95.82%
Skin irritation - 0.7533 75.33%
Skin corrosion - 0.8993 89.93%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6003 60.03%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5178 51.78%
skin sensitisation - 0.8257 82.57%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.7154 71.54%
Acute Oral Toxicity (c) III 0.5885 58.85%
Estrogen receptor binding + 0.7272 72.72%
Androgen receptor binding + 0.6900 69.00%
Thyroid receptor binding + 0.5617 56.17%
Glucocorticoid receptor binding + 0.6559 65.59%
Aromatase binding + 0.5909 59.09%
PPAR gamma + 0.5724 57.24%
Honey bee toxicity - 0.8784 87.84%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7310 73.10%
Fish aquatic toxicity + 0.9548 95.48%

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
CHEMBL230 P35354 Cyclooxygenase-2 99.21% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.14% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.99% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.72% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.87% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.25% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.77% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.76% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.54% 91.24%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.52% 82.69%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.51% 92.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.42% 86.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.18% 91.81%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.85% 97.29%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 87.51% 96.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 87.14% 90.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.02% 95.50%
CHEMBL2581 P07339 Cathepsin D 86.72% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.68% 93.03%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.67% 98.99%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.57% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.13% 96.95%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.77% 94.66%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.36% 99.23%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.11% 94.42%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.09% 93.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.03% 96.90%
CHEMBL1781 P11387 DNA topoisomerase I 82.75% 97.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.80% 90.24%
CHEMBL238 Q01959 Dopamine transporter 81.68% 95.88%
CHEMBL261 P00915 Carbonic anhydrase I 81.59% 96.76%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.59% 90.71%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.14% 92.08%

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 10951022
LOTUS LTS0165979
wikiData Q105154007