17-[1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

Details

• Internal ID: 648d37e1-4ba7-4917-9221-06d0c73a9921
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives
• IUPAC Name: 17-[1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
• InChI: InChI=1S/C24H42N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h9,16-19,21-22,25H,7-8,10-15H2,1-6H3
• InChI Key: ODQOCJVSQCAFKC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₂N₂
• Molecular Weight: 358.60 g/mol
• Exact Mass: 358.334799348 g/mol
• Topological Polar Surface Area (TPSA): 15.30 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.10
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9878	98.78%
Caco-2	+	0.6523	65.23%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.7069	70.69%
OATP2B1 inhibitior	-	0.8639	86.39%
OATP1B1 inhibitior	+	0.8773	87.73%
OATP1B3 inhibitior	+	0.9289	92.89%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.6029	60.29%
P-glycoprotein inhibitior	-	0.6772	67.72%
P-glycoprotein substrate	+	0.5225	52.25%
CYP3A4 substrate	+	0.6774	67.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.5783	57.83%
CYP3A4 inhibition	-	0.7266	72.66%
CYP2C9 inhibition	-	0.7548	75.48%
CYP2C19 inhibition	-	0.7983	79.83%
CYP2D6 inhibition	-	0.8490	84.90%
CYP1A2 inhibition	-	0.8058	80.58%
CYP2C8 inhibition	-	0.7587	75.87%
CYP inhibitory promiscuity	-	0.5087	50.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6159	61.59%
Eye corrosion	-	0.9738	97.38%
Eye irritation	-	0.9894	98.94%
Skin irritation	-	0.6691	66.91%
Skin corrosion	-	0.6179	61.79%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6837	68.37%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.7260	72.60%
skin sensitisation	-	0.7260	72.60%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7821	78.21%
Acute Oral Toxicity (c)	III	0.5835	58.35%
Estrogen receptor binding	+	0.8723	87.23%
Androgen receptor binding	+	0.7826	78.26%
Thyroid receptor binding	+	0.6917	69.17%
Glucocorticoid receptor binding	+	0.7707	77.07%
Aromatase binding	+	0.6767	67.67%
PPAR gamma	+	0.5258	52.58%
Honey bee toxicity	-	0.6207	62.07%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9944	99.44%

Targets

Proven Targets:

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	95.33%	96.09%
CHEMBL2179	P04062	Beta-glucocerebrosidase	90.75%	85.31%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.51%	91.03%
CHEMBL221	P23219	Cyclooxygenase-1	89.24%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.22%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.00%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.29%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.66%	96.77%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.34%	92.88%
CHEMBL1871	P10275	Androgen Receptor	86.32%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.31%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.62%	97.14%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.43%	98.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.29%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	84.18%	98.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.43%	93.56%
CHEMBL4040	P28482	MAP kinase ERK2	83.35%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.24%	95.56%
CHEMBL2916	O14746	Telomerase reverse transcriptase	81.39%	90.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.22%	97.79%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	81.16%	90.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.97%	95.83%
CHEMBL238	Q01959	Dopamine transporter	80.55%	95.88%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.29%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.17%	100.00%

Plants that contains it

• Sarcococca saligna

Cross-Links

• PubChem: 72776858
• LOTUS: LTS0052808
• wikiData: Q104888721