Dichocerazine A

Details

• Internal ID: df234d24-a4b4-4060-b244-40c5338fd9ef
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives
• IUPAC Name: 2-methyl-3-methylsulfanyl-3H-pyrazino[1,2-a]indole-1,4-dione
• SMILES (Canonical): CN1C(C(=O)N2C3=CC=CC=C3C=C2C1=O)SC
• SMILES (Isomeric): CN1C(C(=O)N2C3=CC=CC=C3C=C2C1=O)SC
• InChI: InChI=1S/C13H12N2O2S/c1-14-11(16)10-7-8-5-3-4-6-9(8)15(10)12(17)13(14)18-2/h3-7,13H,1-2H3
• InChI Key: HQMUBDUTWWNNQO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂N₂O₂S
• Molecular Weight: 260.31 g/mol
• Exact Mass: 260.06194880 g/mol
• Topological Polar Surface Area (TPSA): 67.60 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.06
• H-Bond Acceptor: 4
• 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	+	0.9586	95.86%
Caco-2	+	0.9174	91.74%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7024	70.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9181	91.81%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8231	82.31%
BSEP inhibitior	-	0.8219	82.19%
P-glycoprotein inhibitior	-	0.8985	89.85%
P-glycoprotein substrate	-	0.8888	88.88%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8773	87.73%
CYP3A4 inhibition	+	0.5474	54.74%
CYP2C9 inhibition	+	0.5135	51.35%
CYP2C19 inhibition	+	0.7108	71.08%
CYP2D6 inhibition	-	0.9375	93.75%
CYP1A2 inhibition	+	0.7714	77.14%
CYP2C8 inhibition	-	0.8749	87.49%
CYP inhibitory promiscuity	+	0.6938	69.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5934	59.34%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.8837	88.37%
Skin irritation	-	0.7610	76.10%
Skin corrosion	-	0.9205	92.05%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6109	61.09%
Micronuclear	+	0.7559	75.59%
Hepatotoxicity	+	0.5929	59.29%
skin sensitisation	-	0.8868	88.68%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5129	51.29%
Acute Oral Toxicity (c)	III	0.6897	68.97%
Estrogen receptor binding	+	0.8278	82.78%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5767	57.67%
Glucocorticoid receptor binding	+	0.5553	55.53%
Aromatase binding	+	0.6664	66.64%
PPAR gamma	+	0.5198	51.98%
Honey bee toxicity	-	0.8921	89.21%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.6542	65.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.56%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.48%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.09%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.42%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.39%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.14%	82.69%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.29%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590536
• LOTUS: LTS0033708
• wikiData: Q104168294