N-[3-(6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinolin-1-yl)-propyl]-guanidine

Details

• Internal ID: bfa2f74b-3ec1-4b5d-965b-a7f4702932f2
• Taxonomy: Organoheterocyclic compounds > Tetrahydroisoquinolines
• IUPAC Name: 2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propyl]guanidine
• SMILES (Canonical): COC1=C(C=C2C(NCCC2=C1)CCCN=C(N)N)OC
• SMILES (Isomeric): COC1=C(C=C2C(NCCC2=C1)CCCN=C(N)N)OC
• InChI: InChI=1S/C15H24N4O2/c1-20-13-8-10-5-7-18-12(4-3-6-19-15(16)17)11(10)9-14(13)21-2/h8-9,12,18H,3-7H2,1-2H3,(H4,16,17,19)
• InChI Key: FRROOMGFBCWJRP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄N₄O₂
• Molecular Weight: 292.38 g/mol
• Exact Mass: 292.18992602 g/mol
• Topological Polar Surface Area (TPSA): 94.90 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.94
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

• 1086398-47-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.7372	73.72%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7017	70.17%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9092	90.92%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.5400	54.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.7982	79.82%
P-glycoprotein inhibitior	-	0.7508	75.08%
P-glycoprotein substrate	+	0.7778	77.78%
CYP3A4 substrate	+	0.5567	55.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.6868	68.68%
CYP3A4 inhibition	-	0.7092	70.92%
CYP2C9 inhibition	-	0.8714	87.14%
CYP2C19 inhibition	-	0.7583	75.83%
CYP2D6 inhibition	+	0.6187	61.87%
CYP1A2 inhibition	+	0.5240	52.40%
CYP2C8 inhibition	+	0.4577	45.77%
CYP inhibitory promiscuity	-	0.8797	87.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6419	64.19%
Eye corrosion	-	0.9783	97.83%
Eye irritation	-	0.9814	98.14%
Skin irritation	-	0.6845	68.45%
Skin corrosion	-	0.8745	87.45%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8149	81.49%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.6039	60.39%
skin sensitisation	-	0.8429	84.29%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7913	79.13%
Acute Oral Toxicity (c)	III	0.6040	60.40%
Estrogen receptor binding	-	0.7110	71.10%
Androgen receptor binding	-	0.7900	79.00%
Thyroid receptor binding	+	0.8429	84.29%
Glucocorticoid receptor binding	-	0.5259	52.59%
Aromatase binding	-	0.5541	55.41%
PPAR gamma	-	0.5366	53.66%
Honey bee toxicity	-	0.9143	91.43%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5149	51.49%
Fish aquatic toxicity	-	0.8413	84.13%

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	99.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.73%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.84%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.02%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.57%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.24%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.84%	86.33%
CHEMBL4581	P52732	Kinesin-like protein 1	88.08%	93.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.05%	95.89%
CHEMBL213	P08588	Beta-1 adrenergic receptor	87.75%	95.56%
CHEMBL2535	P11166	Glucose transporter	86.81%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.49%	95.89%
CHEMBL249	P25103	Neurokinin 1 receptor	84.45%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.39%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.09%	96.21%
CHEMBL4040	P28482	MAP kinase ERK2	80.11%	83.82%

Plants that contains it

• Actaea racemosa
• Carduus crispus

Cross-Links

• PubChem: 10357001
• LOTUS: LTS0240153
• wikiData: Q105000399