N-[17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide

Details

• Internal ID: cfc35079-5abd-44e8-ae95-1747122318bf
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives
• IUPAC Name: N-[17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
• SMILES (Canonical): CC=C(C)C(=O)NC1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)N(C)C)C)C
• SMILES (Isomeric): CC=C(C)C(=O)NC1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)N(C)C)C)C
• InChI: InChI=1S/C28H48N2O/c1-8-18(2)26(31)29-21-13-15-27(4)20(17-21)9-10-22-24-12-11-23(19(3)30(6)7)28(24,5)16-14-25(22)27/h8,19-25H,9-17H2,1-7H3,(H,29,31)
• InChI Key: DZYNUQJIWZWXRL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₈N₂O
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.376664159 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 6.05
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	-	0.6167	61.67%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4323	43.23%
OATP2B1 inhibitior	-	0.5760	57.60%
OATP1B1 inhibitior	+	0.7948	79.48%
OATP1B3 inhibitior	+	0.9313	93.13%
MATE1 inhibitior	-	0.6881	68.81%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9018	90.18%
P-glycoprotein inhibitior	+	0.5747	57.47%
P-glycoprotein substrate	-	0.5078	50.78%
CYP3A4 substrate	+	0.7422	74.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7975	79.75%
CYP3A4 inhibition	-	0.6542	65.42%
CYP2C9 inhibition	-	0.5242	52.42%
CYP2C19 inhibition	-	0.6134	61.34%
CYP2D6 inhibition	-	0.8507	85.07%
CYP1A2 inhibition	-	0.7647	76.47%
CYP2C8 inhibition	-	0.8221	82.21%
CYP inhibitory promiscuity	+	0.5517	55.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6305	63.05%
Eye corrosion	-	0.9802	98.02%
Eye irritation	-	0.9677	96.77%
Skin irritation	-	0.7165	71.65%
Skin corrosion	-	0.8020	80.20%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7076	70.76%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8034	80.34%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.9052	90.52%
Acute Oral Toxicity (c)	III	0.5686	56.86%
Estrogen receptor binding	+	0.8396	83.96%
Androgen receptor binding	+	0.7855	78.55%
Thyroid receptor binding	+	0.6277	62.77%
Glucocorticoid receptor binding	+	0.6611	66.11%
Aromatase binding	+	0.6872	68.72%
PPAR gamma	+	0.6967	69.67%
Honey bee toxicity	-	0.6509	65.09%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9873	98.73%

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	97.95%	96.09%
CHEMBL284	P27487	Dipeptidyl peptidase IV	95.48%	95.69%
CHEMBL1871	P10275	Androgen Receptor	93.64%	96.43%
CHEMBL204	P00734	Thrombin	93.32%	96.01%
CHEMBL340	P08684	Cytochrome P450 3A4	92.64%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	92.21%	90.17%
CHEMBL237	P41145	Kappa opioid receptor	91.77%	98.10%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	91.09%	98.75%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.01%	96.38%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	89.52%	91.65%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.52%	91.11%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.44%	95.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.40%	96.77%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.34%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.21%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.02%	82.69%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.87%	85.31%
CHEMBL3837	P07711	Cathepsin L	86.67%	96.61%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.54%	94.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.44%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.84%	95.89%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.09%	97.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.90%	90.71%
CHEMBL236	P41143	Delta opioid receptor	83.26%	99.35%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.21%	97.50%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.14%	85.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.93%	97.25%
CHEMBL2514	O95665	Neurotensin receptor 2	82.55%	100.00%
CHEMBL268	P43235	Cathepsin K	82.53%	96.85%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.39%	94.45%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.64%	95.36%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.55%	96.47%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.41%	91.03%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	81.40%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.98%	96.95%

Plants that contains it

• Sarcococca ruscifolia

Cross-Links

• PubChem: 78092329
• LOTUS: LTS0220394
• wikiData: Q104992111