Glulisine A

Details

• Internal ID: e03caff9-050e-4e92-9a3e-f156dc22aced
• Taxonomy: Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids > Cyclic carboximidic acids
• IUPAC Name: 3-[5-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-pyrazin-2-yl]propanamide
• InChI: InChI=1S/C11H19N3O2/c1-7(2)5-8-6-13-9(11(16)14-8)3-4-10(12)15/h6-7,9,13H,3-5H2,1-2H3,(H2,12,15)(H,14,16)
• InChI Key: VBSSYYRKWADWMM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₉N₃O₂
• Molecular Weight: 225.29 g/mol
• Exact Mass: 225.147726857 g/mol
• Topological Polar Surface Area (TPSA): 84.20 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.23
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9814	98.14%
Caco-2	-	0.5672	56.72%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6511	65.11%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8923	89.23%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7068	70.68%
BSEP inhibitior	-	0.9160	91.60%
P-glycoprotein inhibitior	-	0.9809	98.09%
P-glycoprotein substrate	-	0.6937	69.37%
CYP3A4 substrate	-	0.5826	58.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7744	77.44%
CYP3A4 inhibition	-	0.8433	84.33%
CYP2C9 inhibition	-	0.8802	88.02%
CYP2C19 inhibition	-	0.7560	75.60%
CYP2D6 inhibition	-	0.9452	94.52%
CYP1A2 inhibition	-	0.9075	90.75%
CYP2C8 inhibition	-	0.9610	96.10%
CYP inhibitory promiscuity	-	0.9497	94.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6239	62.39%
Eye corrosion	-	0.9767	97.67%
Eye irritation	-	0.9947	99.47%
Skin irritation	-	0.7673	76.73%
Skin corrosion	-	0.8971	89.71%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5085	50.85%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.6783	67.83%
skin sensitisation	-	0.8571	85.71%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8357	83.57%
Acute Oral Toxicity (c)	III	0.6664	66.64%
Estrogen receptor binding	-	0.8441	84.41%
Androgen receptor binding	-	0.7008	70.08%
Thyroid receptor binding	-	0.6408	64.08%
Glucocorticoid receptor binding	-	0.6443	64.43%
Aromatase binding	-	0.7827	78.27%
PPAR gamma	-	0.6481	64.81%
Honey bee toxicity	-	0.9325	93.25%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.8822	88.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.78%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.24%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	96.01%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.61%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.32%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.62%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.60%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.40%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.08%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.09%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.99%	89.34%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.72%	96.47%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.03%	83.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.38%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.19%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589551
• LOTUS: LTS0044683
• wikiData: Q104199204