LP237-F5

Details

• Internal ID: dd2cde2b-f87d-4ac6-b092-67ceaabd2ae8
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-N-[1-[[(3S)-3-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]hexan-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-5-amino-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[2-methyl-2-(octanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]pentanediamide
• InChI: InChI=1S/C65H108N14O16/c1-13-16-17-18-19-22-51(85)75-64(11,12)61(95)79-34-20-21-47(79)57(91)72-46(36-40-23-25-42(81)26-24-40)56(90)77-62(7,8)58(92)73-44(28-31-49(67)83)54(88)71-45(29-32-50(68)84)55(89)76-63(9,10)59(93)78-65(15-3,33-14-2)60(94)74-43(27-30-48(66)82)53(87)69-39(6)52(86)70-41(37-80)35-38(4)5/h23-26,38-39,41,43-47,80-81H,13-22,27-37H2,1-12H3,(H2,66,82)(H2,67,83)(H2,68,84)(H,69,87)(H,70,86)(H,71,88)(H,72,91)(H,73,92)(H,74,94)(H,75,85)(H,76,89)(H,77,90)(H,78,93)/t39-,41-,43-,44-,45-,46-,47-,65-/m0/s1
• InChI Key: XCWSPRIVWUZECV-SBBCGHSHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₅H₁₀₈N₁₄O₁₆
• Molecular Weight: 1341.60 g/mol
• Exact Mass: 1340.80677341 g/mol
• Topological Polar Surface Area (TPSA): 481.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): -0.20
• H-Bond Acceptor: 16
• H-Bond Donor: 15
• Rotatable Bonds: 43

Synonyms

• RefChem:154150
• CHEBI:224158

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9572	95.72%
Caco-2	-	0.8625	86.25%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Lysosomes	0.5273	52.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8369	83.69%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9726	97.26%
P-glycoprotein inhibitior	+	0.7424	74.24%
P-glycoprotein substrate	+	0.8903	89.03%
CYP3A4 substrate	+	0.7386	73.86%
CYP2C9 substrate	-	0.7904	79.04%
CYP2D6 substrate	-	0.8206	82.06%
CYP3A4 inhibition	+	0.5209	52.09%
CYP2C9 inhibition	-	0.8620	86.20%
CYP2C19 inhibition	-	0.7736	77.36%
CYP2D6 inhibition	-	0.8035	80.35%
CYP1A2 inhibition	-	0.9433	94.33%
CYP2C8 inhibition	+	0.7361	73.61%
CYP inhibitory promiscuity	-	0.9350	93.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6454	64.54%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8959	89.59%
Skin irritation	-	0.7812	78.12%
Skin corrosion	-	0.8968	89.68%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7081	70.81%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5356	53.56%
skin sensitisation	-	0.8812	88.12%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8217	82.17%
Acute Oral Toxicity (c)	III	0.6620	66.20%
Estrogen receptor binding	+	0.5385	53.85%
Androgen receptor binding	+	0.7622	76.22%
Thyroid receptor binding	+	0.7225	72.25%
Glucocorticoid receptor binding	+	0.7951	79.51%
Aromatase binding	+	0.7772	77.72%
PPAR gamma	+	0.7742	77.42%
Honey bee toxicity	-	0.7661	76.61%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6689	66.89%
Fish aquatic toxicity	+	0.8537	85.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.94%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	99.77%	89.63%
CHEMBL3837	P07711	Cathepsin L	99.56%	96.61%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	99.03%	91.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.34%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.22%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.11%	97.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.91%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	97.78%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	97.40%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.19%	97.09%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	97.08%	96.67%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	97.01%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.44%	98.33%
CHEMBL4123	P30989	Neurotensin receptor 1	96.41%	96.67%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.36%	97.64%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.03%	97.25%
CHEMBL259	P32245	Melanocortin receptor 4	95.52%	95.38%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.44%	97.29%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	95.11%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.58%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.32%	95.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	94.31%	93.10%
CHEMBL340	P08684	Cytochrome P450 3A4	94.12%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.90%	100.00%
CHEMBL236	P41143	Delta opioid receptor	93.29%	99.35%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.08%	95.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.29%	90.71%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.02%	92.86%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	92.01%	98.94%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	91.63%	90.93%
CHEMBL242	Q92731	Estrogen receptor beta	91.58%	98.35%
CHEMBL249	P25103	Neurokinin 1 receptor	91.13%	99.17%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	91.13%	94.01%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.93%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.84%	94.45%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	90.77%	83.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.51%	90.08%
CHEMBL3437	Q16853	Amine oxidase, copper containing	90.02%	94.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.83%	93.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.53%	96.90%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	88.72%	85.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.55%	96.47%
CHEMBL3176	O43603	Galanin receptor 2	88.06%	98.89%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	87.61%	97.43%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.98%	92.88%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.19%	96.95%
CHEMBL206	P03372	Estrogen receptor alpha	86.07%	97.64%
CHEMBL2996	Q05655	Protein kinase C delta	85.90%	97.79%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.12%	95.89%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	84.97%	87.16%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.41%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	84.40%	92.50%
CHEMBL1255126	O15151	Protein Mdm4	83.67%	90.20%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	83.44%	82.86%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	83.33%	98.24%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.38%	92.08%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.34%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.12%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.93%	94.33%
CHEMBL3018	Q9Y5Y6	Matriptase	81.80%	98.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.70%	95.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	81.06%	96.03%
CHEMBL2535	P11166	Glucose transporter	80.16%	98.75%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.09%	96.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10701649
• LOTUS: LTS0034314
• wikiData: Q77508576