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

Details

• Internal ID: fbb26f65-5d24-47b7-a398-85ecc84f97ae
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: N-[17-[1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide
• SMILES (Canonical): CC(C1CCC2C1(CCC3C2CCC4C3(CC=C(C4=O)NC(=O)C=C(C)C)C)C)N(C)C
• SMILES (Isomeric): CC(C1CCC2C1(CCC3C2CCC4C3(CC=C(C4=O)NC(=O)C=C(C)C)C)C)N(C)C
• InChI: InChI=1S/C28H44N2O2/c1-17(2)16-25(31)29-24-13-15-28(5)22-12-14-27(4)20(18(3)30(6)7)10-11-21(27)19(22)8-9-23(28)26(24)32/h13,16,18-23H,8-12,14-15H2,1-7H3,(H,29,31)
• InChI Key: FPBGDMGTAHIUMI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₄N₂O₂
• Molecular Weight: 440.70 g/mol
• Exact Mass: 440.34027865 g/mol
• Topological Polar Surface Area (TPSA): 49.40 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.35
• H-Bond Acceptor: 3
• 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	+	0.9840	98.40%
Caco-2	-	0.6210	62.10%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6519	65.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8699	86.99%
OATP1B3 inhibitior	+	0.9324	93.24%
MATE1 inhibitior	-	0.6472	64.72%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9541	95.41%
P-glycoprotein inhibitior	+	0.6835	68.35%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.7281	72.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8079	80.79%
CYP3A4 inhibition	-	0.6114	61.14%
CYP2C9 inhibition	+	0.5110	51.10%
CYP2C19 inhibition	-	0.5329	53.29%
CYP2D6 inhibition	-	0.8625	86.25%
CYP1A2 inhibition	-	0.6861	68.61%
CYP2C8 inhibition	-	0.8255	82.55%
CYP inhibitory promiscuity	+	0.6295	62.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9620	96.20%
Carcinogenicity (trinary)	Non-required	0.5400	54.00%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.9792	97.92%
Skin irritation	-	0.7353	73.53%
Skin corrosion	-	0.8848	88.48%
Ames mutagenesis	-	0.5837	58.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7832	78.32%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.8218	82.18%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8189	81.89%
Acute Oral Toxicity (c)	III	0.5647	56.47%
Estrogen receptor binding	+	0.7779	77.79%
Androgen receptor binding	+	0.8022	80.22%
Thyroid receptor binding	+	0.6166	61.66%
Glucocorticoid receptor binding	+	0.7204	72.04%
Aromatase binding	+	0.7443	74.43%
PPAR gamma	+	0.6463	64.63%
Honey bee toxicity	-	0.7664	76.64%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9820	98.20%

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	96.70%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	94.58%	85.30%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.13%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.04%	90.71%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	91.06%	93.04%
CHEMBL2581	P07339	Cathepsin D	90.66%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.45%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.31%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.51%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.10%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.49%	89.34%
CHEMBL340	P08684	Cytochrome P450 3A4	87.82%	91.19%
CHEMBL1871	P10275	Androgen Receptor	87.33%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.83%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.96%	94.33%
CHEMBL221	P23219	Cyclooxygenase-1	84.76%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.67%	96.38%
CHEMBL268	P43235	Cathepsin K	84.66%	96.85%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.23%	91.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.01%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.87%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.72%	93.03%
CHEMBL237	P41145	Kappa opioid receptor	82.08%	98.10%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.85%	100.00%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	81.37%	80.96%
CHEMBL5028	O14672	ADAM10	80.98%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.91%	97.14%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.83%	95.71%
CHEMBL226	P30542	Adenosine A1 receptor	80.46%	95.93%

Plants that contains it

• Pachysandra axillaris

Cross-Links

• PubChem: 75244638
• LOTUS: LTS0220708
• wikiData: Q104999062