YM-193221

Details

• Internal ID: 8f55d741-d356-443c-9cb5-e5bed791833a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenethylamines > Amphetamines and derivatives
• IUPAC Name: (E)-2-(dimethylamino)-1-(4-hydroxyphenyl)-8,10-dimethyldodec-6-en-3-one
• InChI: InChI=1S/C22H35NO2/c1-6-17(2)15-18(3)9-7-8-10-22(25)21(23(4)5)16-19-11-13-20(24)14-12-19/h7,9,11-14,17-18,21,24H,6,8,10,15-16H2,1-5H3/b9-7+
• InChI Key: PZVTUXNAOUOZMP-VQHVLOKHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₅NO₂
• Molecular Weight: 345.50 g/mol
• Exact Mass: 345.266779359 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 4.84
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

• (E)-2-(dimethylamino)-1-(4-hydroxyphenyl)-8,10-dimethyldodec-6-en-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.6479	64.79%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Plasma membrane	0.4870	48.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7006	70.06%
OATP1B3 inhibitior	+	0.9410	94.10%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9261	92.61%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.6009	60.09%
CYP3A4 substrate	+	0.5147	51.47%
CYP2C9 substrate	-	0.7790	77.90%
CYP2D6 substrate	+	0.4311	43.11%
CYP3A4 inhibition	+	0.5382	53.82%
CYP2C9 inhibition	-	0.8821	88.21%
CYP2C19 inhibition	-	0.7576	75.76%
CYP2D6 inhibition	+	0.5132	51.32%
CYP1A2 inhibition	+	0.7092	70.92%
CYP2C8 inhibition	-	0.7035	70.35%
CYP inhibitory promiscuity	-	0.8434	84.34%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6449	64.49%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9246	92.46%
Skin irritation	-	0.6519	65.19%
Skin corrosion	-	0.6376	63.76%
Ames mutagenesis	-	0.5954	59.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.9023	90.23%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5985	59.85%
skin sensitisation	-	0.7473	74.73%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8381	83.81%
Acute Oral Toxicity (c)	III	0.6997	69.97%
Estrogen receptor binding	+	0.6678	66.78%
Androgen receptor binding	+	0.6454	64.54%
Thyroid receptor binding	+	0.5295	52.95%
Glucocorticoid receptor binding	+	0.5421	54.21%
Aromatase binding	-	0.4899	48.99%
PPAR gamma	+	0.6934	69.34%
Honey bee toxicity	-	0.8576	85.76%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8729	87.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.01%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.57%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.54%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	91.06%	90.24%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.27%	93.10%
CHEMBL268	P43235	Cathepsin K	90.00%	96.85%
CHEMBL3401	O75469	Pregnane X receptor	88.11%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.56%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.10%	95.56%
CHEMBL2514	O95665	Neurotensin receptor 2	83.62%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.10%	93.56%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.79%	85.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.97%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.95%	90.71%
CHEMBL2535	P11166	Glucose transporter	80.57%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9819575
• LOTUS: LTS0037428
• wikiData: Q105217160