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trans-(1S,3R)-1-[2-[6-(2,2-diphenylethylamino)-9-methylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol

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 0c29241d-ddcd-410c-8c3b-3ee026e33a95
Taxonomy Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
IUPAC Name trans-(1S,3R)-1-[2-[6-(2,2-diphenylethylamino)-9-methylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H31N5O/c1-21-10-9-16-29(35,18-21)17-15-25-32-27(26-28(33-25)34(2)20-31-26)30-19-24(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-8,11-14,20-21,24,35H,9-10,16,18-19H2,1-2H3,(H,30,32,33)/t21-,29-/m1/s1
InChI Key KGVYOQFOFZMQDW-ONOMSOESSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H31N5O
Molecular Weight 465.60 g/mol
Exact Mass 465.25286063 g/mol
Topological Polar Surface Area (TPSA) 75.90 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.90
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of trans-(1S,3R)-1-[2-[6-(2,2-diphenylethylamino)-9-methylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9729 97.29%
Caco-2 - 0.7814 78.14%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.4210 42.10%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.9256 92.56%
OATP1B3 inhibitior + 0.9403 94.03%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 0.9604 96.04%
P-glycoprotein inhibitior + 0.8065 80.65%
P-glycoprotein substrate + 0.6468 64.68%
CYP3A4 substrate + 0.6269 62.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8582 85.82%
CYP3A4 inhibition - 0.5416 54.16%
CYP2C9 inhibition - 0.7788 77.88%
CYP2C19 inhibition - 0.7338 73.38%
CYP2D6 inhibition - 0.6905 69.05%
CYP1A2 inhibition - 0.6819 68.19%
CYP2C8 inhibition - 0.6191 61.91%
CYP inhibitory promiscuity - 0.6508 65.08%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6040 60.40%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9583 95.83%
Skin irritation - 0.7665 76.65%
Skin corrosion - 0.9095 90.95%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8316 83.16%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6513 65.13%
skin sensitisation - 0.8565 85.65%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.9233 92.33%
Acute Oral Toxicity (c) III 0.5819 58.19%
Estrogen receptor binding + 0.8076 80.76%
Androgen receptor binding + 0.7236 72.36%
Thyroid receptor binding + 0.7267 72.67%
Glucocorticoid receptor binding + 0.7096 70.96%
Aromatase binding + 0.6735 67.35%
PPAR gamma + 0.7386 73.86%
Honey bee toxicity - 0.8538 85.38%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.6643 66.43%

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 98.24% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.11% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.79% 85.14%
CHEMBL2581 P07339 Cathepsin D 93.76% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.91% 99.23%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.52% 92.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.17% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.05% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.78% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.36% 91.11%
CHEMBL3524 P56524 Histone deacetylase 4 87.26% 92.97%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.14% 95.83%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.53% 82.69%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 86.17% 95.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.24% 96.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.00% 96.00%
CHEMBL4208 P20618 Proteasome component C5 84.07% 90.00%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 83.87% 95.42%
CHEMBL2535 P11166 Glucose transporter 82.82% 98.75%
CHEMBL5028 O14672 ADAM10 82.70% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.70% 94.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.21% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.10% 93.03%
CHEMBL3902 P09211 Glutathione S-transferase Pi 81.88% 93.81%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.57% 94.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.31% 95.89%

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 11554503
LOTUS LTS0167876
wikiData Q105140996