(4aS,5R,11bR)-11b-methyl-N-propan-2-yl-1,2,4a,5,6,11-hexahydrobenzo[a]carbazol-5-amine

Details

• Internal ID: d457c8ea-d899-4e0b-95f4-1d0d82d10166
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: (4aS,5R,11bR)-11b-methyl-N-propan-2-yl-1,2,4a,5,6,11-hexahydrobenzo[a]carbazol-5-amine
• InChI: InChI=1S/C20H26N2/c1-13(2)21-18-12-15-14-8-4-5-10-17(14)22-19(15)20(3)11-7-6-9-16(18)20/h4-6,8-10,13,16,18,21-22H,7,11-12H2,1-3H3/t16-,18-,20-/m1/s1
• InChI Key: WNMXIVRZESPGOK-YVWKXTFCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆N₂
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.209598838 g/mol
• Topological Polar Surface Area (TPSA): 27.80 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.31
• H-Bond Acceptor: 1
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.6698	66.98%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4197	41.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8899	88.99%
OATP1B3 inhibitior	+	0.9403	94.03%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.7714	77.14%
P-glycoprotein inhibitior	-	0.7299	72.99%
P-glycoprotein substrate	-	0.6055	60.55%
CYP3A4 substrate	+	0.6191	61.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4495	44.95%
CYP3A4 inhibition	-	0.5847	58.47%
CYP2C9 inhibition	-	0.6737	67.37%
CYP2C19 inhibition	+	0.5241	52.41%
CYP2D6 inhibition	-	0.7706	77.06%
CYP1A2 inhibition	-	0.5973	59.73%
CYP2C8 inhibition	-	0.6363	63.63%
CYP inhibitory promiscuity	+	0.8449	84.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5726	57.26%
Eye corrosion	-	0.9815	98.15%
Eye irritation	-	0.9988	99.88%
Skin irritation	-	0.7373	73.73%
Skin corrosion	-	0.8191	81.91%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8305	83.05%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.6265	62.65%
skin sensitisation	-	0.7123	71.23%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6065	60.65%
Acute Oral Toxicity (c)	III	0.6614	66.14%
Estrogen receptor binding	-	0.5235	52.35%
Androgen receptor binding	-	0.5717	57.17%
Thyroid receptor binding	+	0.5878	58.78%
Glucocorticoid receptor binding	-	0.5698	56.98%
Aromatase binding	+	0.6185	61.85%
PPAR gamma	+	0.6612	66.12%
Honey bee toxicity	-	0.8187	81.87%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9906	99.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.42%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.09%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.11%	95.56%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	93.19%	80.96%
CHEMBL2535	P11166	Glucose transporter	90.71%	98.75%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.78%	88.56%
CHEMBL213	P08588	Beta-1 adrenergic receptor	89.72%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.70%	94.62%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	86.38%	90.71%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.58%	94.23%
CHEMBL1914	P06276	Butyrylcholinesterase	85.46%	95.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.22%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.38%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.28%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	83.86%	94.75%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.15%	97.50%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.13%	85.30%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.74%	96.47%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.62%	94.08%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.14%	95.00%
CHEMBL4072	P07858	Cathepsin B	82.02%	93.67%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.53%	92.62%
CHEMBL255	P29275	Adenosine A2b receptor	81.22%	98.59%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.03%	95.89%
CHEMBL3055	P50613	Cyclin-dependent kinase 7	80.47%	81.88%
CHEMBL3920	Q04759	Protein kinase C theta	80.18%	97.69%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.15%	93.99%

Plants that contains it

• Aristotelia serrata

Cross-Links

• PubChem: 101289684
• LOTUS: LTS0253526
• wikiData: Q105309176