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]formamide

Details

• Internal ID: 45d2091e-efdb-4581-a229-6a3936db15df
• 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]formamide
• SMILES (Canonical): CC(C1CCC2C1(CCC3C2CCC4C3(CC=C(C4=O)NC=O)C)C)N(C)C
• SMILES (Isomeric): CC(C1CCC2C1(CCC3C2CCC4C3(CC=C(C4=O)NC=O)C)C)N(C)C
• InChI: InChI=1S/C24H38N2O2/c1-15(26(4)5)17-8-9-18-16-6-7-20-22(28)21(25-14-27)11-13-24(20,3)19(16)10-12-23(17,18)2/h11,14-20H,6-10,12-13H2,1-5H3,(H,25,27)
• InChI Key: BRKREXSOPCTPTI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈N₂O₂
• Molecular Weight: 386.60 g/mol
• Exact Mass: 386.293328459 g/mol
• Topological Polar Surface Area (TPSA): 49.40 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.01
• 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	+	0.9823	98.23%
Caco-2	-	0.5723	57.23%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6209	62.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8514	85.14%
OATP1B3 inhibitior	+	0.9339	93.39%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9162	91.62%
P-glycoprotein inhibitior	-	0.4598	45.98%
P-glycoprotein substrate	-	0.6173	61.73%
CYP3A4 substrate	+	0.7067	70.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7851	78.51%
CYP3A4 inhibition	-	0.5819	58.19%
CYP2C9 inhibition	-	0.5695	56.95%
CYP2C19 inhibition	-	0.5755	57.55%
CYP2D6 inhibition	-	0.8527	85.27%
CYP1A2 inhibition	-	0.7024	70.24%
CYP2C8 inhibition	-	0.8630	86.30%
CYP inhibitory promiscuity	+	0.5798	57.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9520	95.20%
Carcinogenicity (trinary)	Non-required	0.5376	53.76%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9858	98.58%
Skin irritation	-	0.7227	72.27%
Skin corrosion	-	0.8717	87.17%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6810	68.10%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	-	0.8190	81.90%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8373	83.73%
Acute Oral Toxicity (c)	III	0.5635	56.35%
Estrogen receptor binding	+	0.8622	86.22%
Androgen receptor binding	+	0.7465	74.65%
Thyroid receptor binding	+	0.7200	72.00%
Glucocorticoid receptor binding	+	0.7839	78.39%
Aromatase binding	+	0.7424	74.24%
PPAR gamma	+	0.5518	55.18%
Honey bee toxicity	-	0.6637	66.37%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9841	98.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1871	P10275	Androgen Receptor	95.74%	96.43%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	94.26%	85.30%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.64%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.13%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.11%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	90.74%	90.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.59%	90.71%
CHEMBL268	P43235	Cathepsin K	88.75%	96.85%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.60%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.84%	89.34%
CHEMBL226	P30542	Adenosine A1 receptor	87.81%	95.93%
CHEMBL3837	P07711	Cathepsin L	87.73%	96.61%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.43%	93.04%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.99%	91.11%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	85.01%	80.96%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.52%	97.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.94%	91.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.94%	93.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.09%	85.31%
CHEMBL2916	O14746	Telomerase reverse transcriptase	80.93%	90.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.86%	97.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.32%	94.45%

Plants that contains it

• Sarcococca hookeriana

Cross-Links

• PubChem: 74071837
• LOTUS: LTS0004560
• wikiData: Q104944878