Npc190561

Details

• Internal ID: e7ad6cd3-857f-475b-b38a-c40b9add6c85
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• InChI: InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31?,35-/m0/s1
• InChI Key: XNOPRXBHLZRZKH-MQYCRUOZSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₆N₁₂O₁₂S₂
• Molecular Weight: 1007.20 g/mol
• Exact Mass: 1006.43645793 g/mol
• Topological Polar Surface Area (TPSA): 450.00 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -3.61
• H-Bond Acceptor: 15
• H-Bond Donor: 12
• Rotatable Bonds: 17

Synonyms

• Npc190561
• oxytocin injection
• Gly-Leu-Pro-c
• Cys-Tyr-Ile-Gln-Asn-Cys-Pro-Leu-Gly-NH2
• Disulfide bridge Cys1-Cys6
• SCHEMBL21527573
• Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Arg-Gly-NH2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8054	80.54%
Caco-2	-	0.8668	86.68%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5166	51.66%
OATP2B1 inhibitior	-	0.7160	71.60%
OATP1B1 inhibitior	+	0.8489	84.89%
OATP1B3 inhibitior	+	0.9349	93.49%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9072	90.72%
P-glycoprotein inhibitior	+	0.7463	74.63%
P-glycoprotein substrate	+	0.8772	87.72%
CYP3A4 substrate	+	0.7309	73.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8018	80.18%
CYP3A4 inhibition	-	0.6078	60.78%
CYP2C9 inhibition	-	0.8276	82.76%
CYP2C19 inhibition	-	0.7647	76.47%
CYP2D6 inhibition	-	0.8702	87.02%
CYP1A2 inhibition	-	0.9192	91.92%
CYP2C8 inhibition	+	0.7235	72.35%
CYP inhibitory promiscuity	-	0.9130	91.30%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.6348	63.48%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.9008	90.08%
Skin irritation	-	0.7658	76.58%
Skin corrosion	-	0.9134	91.34%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4261	42.61%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.7476	74.76%
skin sensitisation	-	0.8480	84.80%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8449	84.49%
Acute Oral Toxicity (c)	I	0.7517	75.17%
Estrogen receptor binding	+	0.8905	89.05%
Androgen receptor binding	+	0.6463	64.63%
Thyroid receptor binding	-	0.5249	52.49%
Glucocorticoid receptor binding	-	0.8661	86.61%
Aromatase binding	+	0.6891	68.91%
PPAR gamma	+	0.7802	78.02%
Honey bee toxicity	-	0.7151	71.51%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8811	88.11%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2049	P30559	Oxytocin receptor	0.0046 nM	EC50	via Super-PRED
CHEMBL1889	P37288	Vasopressin V1a receptor	0.18 nM	EC50	via Super-PRED
CHEMBL1921	P47901	Vasopressin V1b receptor	0.2 nM	EC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.94%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	99.44%	93.10%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.24%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.86%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	98.67%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.28%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.78%	90.08%
CHEMBL4208	P20618	Proteasome component C5	97.63%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	97.10%	90.17%
CHEMBL206	P03372	Estrogen receptor alpha	97.05%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.47%	97.09%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	96.14%	95.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	96.03%	97.14%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	95.10%	96.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.66%	93.56%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	94.65%	94.36%
CHEMBL220	P22303	Acetylcholinesterase	94.60%	94.45%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	94.50%	83.10%
CHEMBL4040	P28482	MAP kinase ERK2	94.32%	83.82%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	93.85%	96.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.74%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.34%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.13%	95.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.04%	97.23%
CHEMBL3837	P07711	Cathepsin L	92.92%	96.61%
CHEMBL2514	O95665	Neurotensin receptor 2	92.51%	100.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	92.16%	82.38%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	92.09%	98.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.51%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.33%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.91%	96.47%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.47%	100.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	90.16%	94.00%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	90.01%	88.33%
CHEMBL242	Q92731	Estrogen receptor beta	89.82%	98.35%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.74%	88.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.66%	97.29%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	89.18%	85.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.97%	93.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.55%	100.00%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	88.49%	83.14%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.47%	95.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.31%	94.33%
CHEMBL236	P41143	Delta opioid receptor	87.21%	99.35%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.87%	95.89%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.07%	99.18%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	85.63%	99.09%
CHEMBL3384	Q16512	Protein kinase N1	85.14%	80.71%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.99%	92.88%
CHEMBL340	P08684	Cytochrome P450 3A4	84.64%	91.19%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.55%	96.90%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	84.48%	90.24%
CHEMBL268	P43235	Cathepsin K	84.15%	96.85%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.79%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.55%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	83.11%	94.75%
CHEMBL4198	P98170	Inhibitor of apoptosis protein 3	82.69%	97.79%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	81.18%	94.01%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.69%	97.47%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.24%	94.66%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.19%	96.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.07%	99.17%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	80.04%	81.58%

Plants that contains it

• Sophora alopecuroides

Cross-Links

• PubChem: 53477758
• NPASS: NPC190561