Lansai C

Details

• Internal ID: 11b5e08d-71f9-48b4-93d7-28d666275fef
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines
• IUPAC Name: (3E,6E)-6-benzylidene-1-hydroxy-4-methyl-3-(2-methylpropylidene)piperazine-2,5-dione
• SMILES (Canonical): CC(C)C=C1C(=O)N(C(=CC2=CC=CC=C2)C(=O)N1C)O
• SMILES (Isomeric): CC(C)/C=C/1\C(=O)N(/C(=C/C2=CC=CC=C2)/C(=O)N1C)O
• InChI: InChI=1S/C16H18N2O3/c1-11(2)9-13-16(20)18(21)14(15(19)17(13)3)10-12-7-5-4-6-8-12/h4-11,21H,1-3H3/b13-9+,14-10+
• InChI Key: FVZUWOVBKWJDHM-UTLPMFLDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈N₂O₃
• Molecular Weight: 286.33 g/mol
• Exact Mass: 286.13174244 g/mol
• Topological Polar Surface Area (TPSA): 60.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 0.05
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8967	89.67%
Caco-2	+	0.9324	93.24%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8488	84.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9332	93.32%
OATP1B3 inhibitior	+	0.9385	93.85%
MATE1 inhibitior	+	0.5200	52.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6460	64.60%
P-glycoprotein inhibitior	-	0.7775	77.75%
P-glycoprotein substrate	-	0.9190	91.90%
CYP3A4 substrate	-	0.6011	60.11%
CYP2C9 substrate	-	0.7360	73.60%
CYP2D6 substrate	-	0.8950	89.50%
CYP3A4 inhibition	-	0.6098	60.98%
CYP2C9 inhibition	-	0.8013	80.13%
CYP2C19 inhibition	-	0.7560	75.60%
CYP2D6 inhibition	-	0.8931	89.31%
CYP1A2 inhibition	-	0.6180	61.80%
CYP2C8 inhibition	-	0.9390	93.90%
CYP inhibitory promiscuity	-	0.7885	78.85%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.4697	46.97%
Eye corrosion	-	0.9817	98.17%
Eye irritation	-	0.8128	81.28%
Skin irritation	-	0.7931	79.31%
Skin corrosion	-	0.9377	93.77%
Ames mutagenesis	-	0.7154	71.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4885	48.85%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.6033	60.33%
skin sensitisation	-	0.8499	84.99%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5163	51.63%
Acute Oral Toxicity (c)	III	0.6623	66.23%
Estrogen receptor binding	+	0.7956	79.56%
Androgen receptor binding	+	0.5859	58.59%
Thyroid receptor binding	+	0.6418	64.18%
Glucocorticoid receptor binding	+	0.6191	61.91%
Aromatase binding	+	0.6610	66.10%
PPAR gamma	-	0.6352	63.52%
Honey bee toxicity	-	0.9393	93.93%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5150	51.50%
Fish aquatic toxicity	+	0.7820	78.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.73%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.33%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.77%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.88%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.49%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	84.40%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.03%	85.14%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.84%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.60%	94.62%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.81%	85.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25017460
• LOTUS: LTS0151829
• wikiData: Q77515869