3',6'-dimethylspiro[1H-indole-3,8'-7-thia-3,4-diazabicyclo[4.2.0]octane]-2,2',5'-trione

Details

• Internal ID: 2182e3a1-a6b9-4286-b26d-1ca2a1e89623
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolines
• IUPAC Name: 3',6'-dimethylspiro[1H-indole-3,8'-7-thia-3,4-diazabicyclo[4.2.0]octane]-2,2',5'-trione
• InChI: InChI=1S/C14H13N3O3S/c1-13-9(10(18)17(2)16-11(13)19)14(21-13)7-5-3-4-6-8(7)15-12(14)20/h3-6,9H,1-2H3,(H,15,20)(H,16,19)
• InChI Key: ZGYVKWFYQSKYHC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₃N₃O₃S
• Molecular Weight: 303.34 g/mol
• Exact Mass: 303.06776246 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.46
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8501	85.01%
Caco-2	-	0.6509	65.09%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7937	79.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9182	91.82%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7877	78.77%
P-glycoprotein inhibitior	-	0.9128	91.28%
P-glycoprotein substrate	-	0.7876	78.76%
CYP3A4 substrate	+	0.5808	58.08%
CYP2C9 substrate	-	0.5906	59.06%
CYP2D6 substrate	-	0.8321	83.21%
CYP3A4 inhibition	-	0.8057	80.57%
CYP2C9 inhibition	-	0.5634	56.34%
CYP2C19 inhibition	-	0.5780	57.80%
CYP2D6 inhibition	-	0.8944	89.44%
CYP1A2 inhibition	-	0.7086	70.86%
CYP2C8 inhibition	-	0.8836	88.36%
CYP inhibitory promiscuity	-	0.6843	68.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5129	51.29%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.9916	99.16%
Skin irritation	-	0.7629	76.29%
Skin corrosion	-	0.9120	91.20%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8353	83.53%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	-	0.8378	83.78%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.8147	81.47%
Acute Oral Toxicity (c)	III	0.6453	64.53%
Estrogen receptor binding	+	0.6356	63.56%
Androgen receptor binding	+	0.6900	69.00%
Thyroid receptor binding	+	0.5439	54.39%
Glucocorticoid receptor binding	+	0.6000	60.00%
Aromatase binding	+	0.5636	56.36%
PPAR gamma	+	0.7501	75.01%
Honey bee toxicity	-	0.9259	92.59%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8486	84.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.63%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.34%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.33%	96.09%
CHEMBL3524	P56524	Histone deacetylase 4	93.43%	92.97%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.24%	82.69%
CHEMBL4208	P20618	Proteasome component C5	89.71%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.65%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.60%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.25%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.20%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.11%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	82.28%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.90%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162966517
• LOTUS: LTS0059624
• wikiData: Q104202396