9-chloro-3-methylsulfanyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione

Details

• Internal ID: a00a0774-64c9-4b89-9dd6-de37c54686a2
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines
• IUPAC Name: 9-chloro-3-methylsulfanyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione
• InChI: InChI=1S/C11H9ClN2O2S/c1-17-11-4-2-3-13-7-5(4)8(14-11)10(16)9(15)6(7)12/h13-14H,2-3H2,1H3
• InChI Key: UFECCEGTVFXKLD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₉ClN₂O₂S
• Molecular Weight: 268.72 g/mol
• Exact Mass: 268.0073264 g/mol
• Topological Polar Surface Area (TPSA): 87.30 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.56
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9822	98.22%
Caco-2	-	0.6787	67.87%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5437	54.37%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9401	94.01%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9017	90.17%
P-glycoprotein inhibitior	-	0.9180	91.80%
P-glycoprotein substrate	-	0.8794	87.94%
CYP3A4 substrate	+	0.5389	53.89%
CYP2C9 substrate	-	0.5968	59.68%
CYP2D6 substrate	-	0.7889	78.89%
CYP3A4 inhibition	+	0.6045	60.45%
CYP2C9 inhibition	+	0.5425	54.25%
CYP2C19 inhibition	+	0.6009	60.09%
CYP2D6 inhibition	-	0.7522	75.22%
CYP1A2 inhibition	+	0.6527	65.27%
CYP2C8 inhibition	-	0.9083	90.83%
CYP inhibitory promiscuity	+	0.9225	92.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5021	50.21%
Eye corrosion	-	0.9814	98.14%
Eye irritation	-	0.6407	64.07%
Skin irritation	-	0.7537	75.37%
Skin corrosion	-	0.9107	91.07%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5728	57.28%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8236	82.36%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.8156	81.56%
Acute Oral Toxicity (c)	III	0.5883	58.83%
Estrogen receptor binding	+	0.6298	62.98%
Androgen receptor binding	+	0.6580	65.80%
Thyroid receptor binding	-	0.5769	57.69%
Glucocorticoid receptor binding	+	0.5613	56.13%
Aromatase binding	-	0.7130	71.30%
PPAR gamma	+	0.5568	55.68%
Honey bee toxicity	-	0.8188	81.88%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	-	0.4442	44.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	97.68%	89.76%
CHEMBL255	P29275	Adenosine A2b receptor	94.16%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.02%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.36%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	90.29%	95.93%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	90.17%	80.96%
CHEMBL2581	P07339	Cathepsin D	89.95%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.16%	96.77%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	87.15%	95.72%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.52%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.89%	91.11%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.60%	96.67%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	80.88%	95.71%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.81%	85.30%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.68%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.54%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10265049
• LOTUS: LTS0230201
• wikiData: Q105271475