1-Hydroxy-5,5-dimethyl-4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11-triene-3,14-dione

Details

• Internal ID: 703d28e6-3a55-4b01-9119-8b23e473f3ab
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 1-hydroxy-5,5-dimethyl-4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11-triene-3,14-dione
• SMILES (Canonical): CC1(C2CC3=C4C(=CC=C3)NC(=O)C4(C2C(=O)N1)O)C
• SMILES (Isomeric): CC1(C2CC3=C4C(=CC=C3)NC(=O)C4(C2C(=O)N1)O)C
• InChI: InChI=1S/C15H16N2O3/c1-14(2)8-6-7-4-3-5-9-10(7)15(20,13(19)16-9)11(8)12(18)17-14/h3-5,8,11,20H,6H2,1-2H3,(H,16,19)(H,17,18)
• InChI Key: JLKLTLMELBLISX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆N₂O₃
• Molecular Weight: 272.30 g/mol
• Exact Mass: 272.11609238 g/mol
• Topological Polar Surface Area (TPSA): 78.40 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.52
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9479	94.79%
Caco-2	-	0.7808	78.08%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8202	82.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9404	94.04%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8606	86.06%
P-glycoprotein inhibitior	-	0.9418	94.18%
P-glycoprotein substrate	-	0.6725	67.25%
CYP3A4 substrate	+	0.6082	60.82%
CYP2C9 substrate	-	0.6124	61.24%
CYP2D6 substrate	-	0.8017	80.17%
CYP3A4 inhibition	-	0.9541	95.41%
CYP2C9 inhibition	-	0.7273	72.73%
CYP2C19 inhibition	-	0.7460	74.60%
CYP2D6 inhibition	-	0.8776	87.76%
CYP1A2 inhibition	-	0.6853	68.53%
CYP2C8 inhibition	-	0.7803	78.03%
CYP inhibitory promiscuity	+	0.5055	50.55%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6185	61.85%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.9955	99.55%
Skin irritation	-	0.8114	81.14%
Skin corrosion	-	0.9348	93.48%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4408	44.08%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8650	86.50%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6343	63.43%
Acute Oral Toxicity (c)	III	0.5933	59.33%
Estrogen receptor binding	+	0.5463	54.63%
Androgen receptor binding	-	0.5128	51.28%
Thyroid receptor binding	-	0.5407	54.07%
Glucocorticoid receptor binding	+	0.6474	64.74%
Aromatase binding	-	0.5500	55.00%
PPAR gamma	+	0.6638	66.38%
Honey bee toxicity	-	0.8977	89.77%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.8282	82.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.98%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.67%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.20%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.15%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.38%	93.03%
CHEMBL217	P14416	Dopamine D2 receptor	89.87%	95.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.74%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.48%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.18%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.74%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.59%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	81.98%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.81%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163063394
• LOTUS: LTS0178351
• wikiData: Q104169654