Griseusrazin A

Details

• Internal ID: 0874085a-87ac-4d0a-a0a4-c87b3b29bc58
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Anilides
• IUPAC Name: N-[4-[[5-[[4-[formyl(methyl)amino]phenyl]methyl]-3,6-dimethylpyrazin-2-yl]methyl]phenyl]-N-methylformamide
• InChI: InChI=1S/C24H26N4O2/c1-17-23(13-19-5-9-21(10-6-19)27(3)15-29)26-18(2)24(25-17)14-20-7-11-22(12-8-20)28(4)16-30/h5-12,15-16H,13-14H2,1-4H3
• InChI Key: CNVOHHZMQVBZQE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₆N₄O₂
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.20557608 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.46
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• CHEMBL4483820

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9529	95.29%
Caco-2	-	0.5204	52.04%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6116	61.16%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.8708	87.08%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5963	59.63%
BSEP inhibitior	+	0.9623	96.23%
P-glycoprotein inhibitior	+	0.8612	86.12%
P-glycoprotein substrate	-	0.8697	86.97%
CYP3A4 substrate	-	0.5423	54.23%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8163	81.63%
CYP3A4 inhibition	-	0.5685	56.85%
CYP2C9 inhibition	-	0.6668	66.68%
CYP2C19 inhibition	-	0.7349	73.49%
CYP2D6 inhibition	-	0.9230	92.30%
CYP1A2 inhibition	-	0.8957	89.57%
CYP2C8 inhibition	-	0.8425	84.25%
CYP inhibitory promiscuity	+	0.7035	70.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5083	50.83%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.8577	85.77%
Skin irritation	-	0.6316	63.16%
Skin corrosion	-	0.9333	93.33%
Ames mutagenesis	+	0.5046	50.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.9045	90.45%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5426	54.26%
skin sensitisation	-	0.8724	87.24%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.4587	45.87%
Acute Oral Toxicity (c)	III	0.5824	58.24%
Estrogen receptor binding	+	0.8014	80.14%
Androgen receptor binding	+	0.7131	71.31%
Thyroid receptor binding	+	0.7736	77.36%
Glucocorticoid receptor binding	+	0.8171	81.71%
Aromatase binding	+	0.7957	79.57%
PPAR gamma	+	0.7555	75.55%
Honey bee toxicity	-	0.8836	88.36%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.6527	65.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.65%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.06%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.78%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.76%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.49%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.78%	90.24%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.68%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.28%	99.17%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	81.77%	95.70%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.29%	96.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.26%	83.57%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589593
• LOTUS: LTS0234654
• wikiData: Q104966376