DeltaPLH

Details

• Internal ID: d78d76a0-0e78-4377-93ca-3d86420bd2cd
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines
• IUPAC Name: (3E,6Z)-3-benzylidene-6-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione
• SMILES (Canonical): CC(C)(C=C)C1=C(N=CN1)C=C2C(=O)NC(=CC3=CC=CC=C3)C(=O)N2
• SMILES (Isomeric): CC(C)(C=C)C1=C(N=CN1)/C=C\2/C(=O)N/C(=C/C3=CC=CC=C3)/C(=O)N2
• InChI: InChI=1S/C20H20N4O2/c1-4-20(2,3)17-14(21-12-22-17)11-16-19(26)23-15(18(25)24-16)10-13-8-6-5-7-9-13/h4-12H,1H2,2-3H3,(H,21,22)(H,23,26)(H,24,25)/b15-10+,16-11-
• InChI Key: AANRCAZDPPXTKN-AXOLISODSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀N₄O₂
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.15862589 g/mol
• Topological Polar Surface Area (TPSA): 86.90 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 0.91
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• SCHEMBL79872

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	-	0.6828	68.28%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7760	77.60%
OATP2B1 inhibitior	-	0.7118	71.18%
OATP1B1 inhibitior	+	0.9145	91.45%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9467	94.67%
P-glycoprotein inhibitior	-	0.4349	43.49%
P-glycoprotein substrate	-	0.8634	86.34%
CYP3A4 substrate	-	0.5458	54.58%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.9096	90.96%
CYP3A4 inhibition	+	0.7868	78.68%
CYP2C9 inhibition	-	0.5448	54.48%
CYP2C19 inhibition	-	0.5088	50.88%
CYP2D6 inhibition	-	0.8837	88.37%
CYP1A2 inhibition	-	0.5280	52.80%
CYP2C8 inhibition	-	0.6209	62.09%
CYP inhibitory promiscuity	+	0.7121	71.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5985	59.85%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.7919	79.19%
Skin irritation	-	0.8225	82.25%
Skin corrosion	-	0.9324	93.24%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4740	47.40%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8275	82.75%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6875	68.75%
Acute Oral Toxicity (c)	III	0.5947	59.47%
Estrogen receptor binding	+	0.8804	88.04%
Androgen receptor binding	+	0.7265	72.65%
Thyroid receptor binding	+	0.7590	75.90%
Glucocorticoid receptor binding	+	0.7654	76.54%
Aromatase binding	+	0.6768	67.68%
PPAR gamma	+	0.7126	71.26%
Honey bee toxicity	-	0.7903	79.03%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9380	93.80%

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	96.78%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.58%	99.23%
CHEMBL2039	P27338	Monoamine oxidase B	92.08%	92.51%
CHEMBL2581	P07339	Cathepsin D	91.79%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.21%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.70%	94.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.56%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	88.41%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	86.66%	94.75%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.56%	94.08%
CHEMBL1951	P21397	Monoamine oxidase A	85.36%	91.49%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.03%	89.34%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	81.29%	81.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9819708
• LOTUS: LTS0007984
• wikiData: Q77565610