N-(8a-hydroxy-3-imino-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl)-1-[3-[[2-[6-benzyl-3-[(4-hydroxyphenyl)methyl]-5-oxopiperazin-2-yl]acetyl]amino]-2-formamidopropanoyl]pyrrolidine-2-carboxamide

Details

• Internal ID: bc891ba5-9885-4869-9ef3-14bb18cc1768
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
• IUPAC Name: N-(8a-hydroxy-3-imino-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl)-1-[3-[[2-[6-benzyl-3-[(4-hydroxyphenyl)methyl]-5-oxopiperazin-2-yl]acetyl]amino]-2-formamidopropanoyl]pyrrolidine-2-carboxamide
• InChI: InChI=1S/C36H45N9O8/c37-35-43-34(52)36(53)29(9-5-15-45(35)36)42-32(50)28-8-4-14-44(28)33(51)27(39-20-46)19-38-30(48)18-25-24(16-22-10-12-23(47)13-11-22)41-31(49)26(40-25)17-21-6-2-1-3-7-21/h1-3,6-7,10-13,20,24-29,40,47,53H,4-5,8-9,14-19H2,(H,38,48)(H,39,46)(H,41,49)(H,42,50)(H2,37,43,52)
• InChI Key: OFIXQAFBMUEGPX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₅N₉O₈
• Molecular Weight: 731.80 g/mol
• Exact Mass: 731.33910943 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -2.05
• H-Bond Acceptor: 10
• H-Bond Donor: 9
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4801	48.01%
Caco-2	-	0.8853	88.53%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4808	48.08%
OATP2B1 inhibitior	+	0.5595	55.95%
OATP1B1 inhibitior	+	0.8368	83.68%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.5400	54.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8886	88.86%
P-glycoprotein inhibitior	+	0.7602	76.02%
P-glycoprotein substrate	+	0.8110	81.10%
CYP3A4 substrate	+	0.7098	70.98%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7277	72.77%
CYP3A4 inhibition	-	0.9187	91.87%
CYP2C9 inhibition	-	0.8393	83.93%
CYP2C19 inhibition	-	0.8835	88.35%
CYP2D6 inhibition	-	0.8464	84.64%
CYP1A2 inhibition	-	0.8643	86.43%
CYP2C8 inhibition	+	0.7409	74.09%
CYP inhibitory promiscuity	-	0.9546	95.46%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6187	61.87%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9178	91.78%
Skin irritation	-	0.7548	75.48%
Skin corrosion	-	0.9326	93.26%
Ames mutagenesis	-	0.5470	54.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5769	57.69%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.5396	53.96%
skin sensitisation	-	0.8464	84.64%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.4604	46.04%
Acute Oral Toxicity (c)	III	0.5824	58.24%
Estrogen receptor binding	+	0.8108	81.08%
Androgen receptor binding	+	0.7036	70.36%
Thyroid receptor binding	+	0.5573	55.73%
Glucocorticoid receptor binding	+	0.5579	55.79%
Aromatase binding	+	0.5874	58.74%
PPAR gamma	+	0.7245	72.45%
Honey bee toxicity	-	0.7127	71.27%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	-	0.4003	40.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.85%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.41%	98.95%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	98.81%	97.64%
CHEMBL204	P00734	Thrombin	95.51%	96.01%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.85%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.27%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.70%	90.08%
CHEMBL340	P08684	Cytochrome P450 3A4	93.46%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.32%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.27%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.94%	85.14%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	91.86%	98.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.98%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.91%	97.09%
CHEMBL2514	O95665	Neurotensin receptor 2	90.88%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.19%	95.89%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	88.01%	96.03%
CHEMBL2327	P21452	Neurokinin 2 receptor	86.02%	98.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.53%	98.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.20%	99.23%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.72%	88.56%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.72%	89.67%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.52%	90.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.91%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.62%	95.89%
CHEMBL1293287	P14735	Insulin-degrading enzyme	82.25%	88.10%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.22%	95.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.22%	93.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.16%	89.33%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.97%	92.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.14%	90.71%
CHEMBL2535	P11166	Glucose transporter	80.08%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162888181
• LOTUS: LTS0225138
• wikiData: Q105191102