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(7BR,10AR)-2,3,4,7B,8,9,10,10A-Octahydro-1H-cyclopenta[B][1,4]diazepino[6,7,1-HI]indole hydrochloride

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 82360b89-7a66-458b-a01d-b6e9ceed1065
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indolines > 2,3-Cyclopentanoindolines
IUPAC Name (11R,15R)-7,10-diazatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-triene;hydrochloride
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C14H18N2.ClH/c1-3-10-9-15-7-8-16-13-6-2-4-11(13)12(5-1)14(10)16;/h1,3,5,11,13,15H,2,4,6-9H2;1H/t11-,13-;/m1./s1
InChI Key UJVFYZZBCUXMDV-LOCPCMAASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C14H19ClN2
Molecular Weight 250.77 g/mol
Exact Mass 250.1236763 g/mol
Topological Polar Surface Area (TPSA) 15.30 Ų
XlogP 0.00
Atomic LogP (AlogP) 2.67
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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(7BR,10AR)-2,3,4,7B,8,9,10,10A-OCTAHYDRO-1H-CYCLOPENTA[B][1,4]DIAZEPINO[6,7,1-HI]INDOLE HYDROCHLORIDE
(11R,15R)-7,10-diazatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-triene;hydrochloride
PS-J-141
WAY163909 HCl
WAY163909-HCl
orb2695722
orb2695727
WAY 163909 (hydrochloride)
DTXSID30705359
BCP03509
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of (7BR,10AR)-2,3,4,7B,8,9,10,10A-Octahydro-1H-cyclopenta[B][1,4]diazepino[6,7,1-HI]indole hydrochloride

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9929 99.29%
Caco-2 + 0.9503 95.03%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.7142 71.42%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.9218 92.18%
OATP1B3 inhibitior + 0.9489 94.89%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior - 0.8002 80.02%
P-glycoprotein inhibitior - 0.9697 96.97%
P-glycoprotein substrate + 0.5214 52.14%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.6131 61.31%
CYP2D6 substrate + 0.6523 65.23%
CYP3A4 inhibition - 0.6788 67.88%
CYP2C9 inhibition - 0.7842 78.42%
CYP2C19 inhibition - 0.7137 71.37%
CYP2D6 inhibition + 0.7047 70.47%
CYP1A2 inhibition + 0.7665 76.65%
CYP2C8 inhibition - 0.8832 88.32%
CYP inhibitory promiscuity + 0.6154 61.54%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6888 68.88%
Eye corrosion - 0.9418 94.18%
Eye irritation - 0.7749 77.49%
Skin irritation - 0.6544 65.44%
Skin corrosion - 0.7781 77.81%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6622 66.22%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5856 58.56%
skin sensitisation - 0.8306 83.06%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6340 63.40%
Acute Oral Toxicity (c) III 0.5447 54.47%
Estrogen receptor binding - 0.8248 82.48%
Androgen receptor binding - 0.5190 51.90%
Thyroid receptor binding - 0.6287 62.87%
Glucocorticoid receptor binding - 0.8265 82.65%
Aromatase binding - 0.7548 75.48%
PPAR gamma - 0.5928 59.28%
Honey bee toxicity - 0.9229 92.29%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.6483 64.83%

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
CHEMBL228 P31645 Serotonin transporter 97.43% 95.51%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.32% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.81% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.61% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.52% 93.99%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.38% 97.25%
CHEMBL1991 O14920 Inhibitor of nuclear factor kappa B kinase beta subunit 87.90% 97.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.70% 95.56%
CHEMBL238 Q01959 Dopamine transporter 87.58% 95.88%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.38% 88.56%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.83% 95.83%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.70% 89.62%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.33% 99.18%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.12% 90.71%
CHEMBL3384 Q16512 Protein kinase N1 83.07% 80.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.69% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.80% 100.00%
CHEMBL2916 O14746 Telomerase reverse transcriptase 81.37% 90.00%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 81.05% 83.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.88% 93.40%
CHEMBL1902 P62942 FK506-binding protein 1A 80.70% 97.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.39% 94.45%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.30% 90.24%

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 53487910
NPASS NPC46300