hydron;methyl (15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate

Details

• Internal ID: 395c34f8-cd33-41f6-a355-341d366f1212
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
• IUPAC Name: hydron;methyl (15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate
• InChI: InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1/t12-,15-,16+/m0/s1
• InChI Key: WYTGDNHDOZPMIW-VBNZEHGJSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₁N₂O₃+
• Molecular Weight: 349.40 g/mol
• Exact Mass: 349.15521754 g/mol
• Topological Polar Surface Area (TPSA): 53.40 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 3.52
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9468	94.68%
Caco-2	+	0.7838	78.38%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6970	69.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8741	87.41%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.8777	87.77%
P-glycoprotein inhibitior	+	0.6813	68.13%
P-glycoprotein substrate	-	0.5202	52.02%
CYP3A4 substrate	+	0.6783	67.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8824	88.24%
CYP3A4 inhibition	-	0.5972	59.72%
CYP2C9 inhibition	-	0.5899	58.99%
CYP2C19 inhibition	-	0.6953	69.53%
CYP2D6 inhibition	+	0.6387	63.87%
CYP1A2 inhibition	+	0.8004	80.04%
CYP2C8 inhibition	+	0.7899	78.99%
CYP inhibitory promiscuity	+	0.6820	68.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6065	60.65%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.9915	99.15%
Skin irritation	-	0.7673	76.73%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	+	0.6363	63.63%
Human Ether-a-go-go-Related Gene inhibition	+	0.8584	85.84%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.6910	69.10%
skin sensitisation	-	0.8458	84.58%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.6058	60.58%
Acute Oral Toxicity (c)	III	0.6248	62.48%
Estrogen receptor binding	+	0.9160	91.60%
Androgen receptor binding	+	0.7382	73.82%
Thyroid receptor binding	+	0.6742	67.42%
Glucocorticoid receptor binding	+	0.7841	78.41%
Aromatase binding	-	0.5179	51.79%
PPAR gamma	-	0.5750	57.50%
Honey bee toxicity	-	0.8735	87.35%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9017	90.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.69%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.21%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.31%	86.33%
CHEMBL1914	P06276	Butyrylcholinesterase	93.73%	95.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.49%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.19%	91.11%
CHEMBL5028	O14672	ADAM10	86.11%	97.50%
CHEMBL1951	P21397	Monoamine oxidase A	84.74%	91.49%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.78%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 88100948
• NPASS: NPC234078
• ChEMBL: CHEMBL3559488