FR-66979

Details

• Internal ID: ee5cc5d7-be44-45ea-8599-3951df7322e8
• Taxonomy: Benzenoids > 1-hydroxylamino, 4-unsubstituted benzenoids
• IUPAC Name: [(8R,9R,10S,12S)-6,9-dihydroxy-4-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl carbamate
• InChI: InChI=1S/C14H17N3O6/c15-13(20)22-5-7-11-9(1-6(4-18)2-10(11)19)17-3-8-12(16-8)14(7,21)23-17/h1-2,7-8,12,16,18-19,21H,3-5H2,(H2,15,20)/t7-,8-,12-,14+/m0/s1
• InChI Key: WUQJQATXUALTBZ-QHGAOHLJSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₇N₃O₆
• Molecular Weight: 323.30 g/mol
• Exact Mass: 323.11173527 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -1.14
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7928	79.28%
Caco-2	-	0.8628	86.28%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4919	49.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9153	91.53%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7832	78.32%
P-glycoprotein inhibitior	-	0.9044	90.44%
P-glycoprotein substrate	-	0.5311	53.11%
CYP3A4 substrate	+	0.5938	59.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6924	69.24%
CYP3A4 inhibition	-	0.6815	68.15%
CYP2C9 inhibition	-	0.7603	76.03%
CYP2C19 inhibition	-	0.7050	70.50%
CYP2D6 inhibition	-	0.8362	83.62%
CYP1A2 inhibition	-	0.6702	67.02%
CYP2C8 inhibition	-	0.7005	70.05%
CYP inhibitory promiscuity	-	0.8204	82.04%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5507	55.07%
Eye corrosion	-	0.9805	98.05%
Eye irritation	-	0.9874	98.74%
Skin irritation	-	0.7669	76.69%
Skin corrosion	-	0.9244	92.44%
Ames mutagenesis	+	0.5546	55.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4866	48.66%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	-	0.6838	68.38%
skin sensitisation	-	0.8350	83.50%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8497	84.97%
Acute Oral Toxicity (c)	III	0.5823	58.23%
Estrogen receptor binding	+	0.6528	65.28%
Androgen receptor binding	+	0.7262	72.62%
Thyroid receptor binding	+	0.5439	54.39%
Glucocorticoid receptor binding	-	0.4919	49.19%
Aromatase binding	+	0.5588	55.88%
PPAR gamma	+	0.6611	66.11%
Honey bee toxicity	-	0.8315	83.15%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.4399	43.99%

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	98.47%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.44%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.72%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.58%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.96%	92.94%
CHEMBL230	P35354	Cyclooxygenase-2	93.23%	89.63%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.96%	96.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.71%	96.61%
CHEMBL233	P35372	Mu opioid receptor	86.36%	97.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.13%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	84.22%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.29%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.11%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.87%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.60%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.35%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584736
• LOTUS: LTS0212063
• wikiData: Q77374887