(2S)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,9S,12S,15S,17R,21S,23Z,27S,30S)-17-hydroxy-21-[(Z)-(5-methoxy-2-oxoimidazolidin-4-ylidene)methyl]-9,12-bis(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-27-propan-2-yl-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide

Details

• Internal ID: d0573265-2d6d-4edb-a74b-e397d253d579
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,9S,12S,15S,17R,21S,23Z,27S,30S)-17-hydroxy-21-[(Z)-(5-methoxy-2-oxoimidazolidin-4-ylidene)methyl]-9,12-bis(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-27-propan-2-yl-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide
• SMILES (Canonical): CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(=CNC(C(=O)N4CC(CC4C(=O)N1)O)C=C5C(NC(=O)N5)OC)C(=O)N6CCCC6C(=O)NC(CC(C)C)C(=O)NC(CC7=CC=CC=C7)C(=O)NCC(=O)N)C(C)C)CC(C)C
• SMILES (Isomeric): CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N/C(=C\N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N1)O)/C=C\5/C(NC(=O)N5)OC)/C(=O)N6CCC[C@H]6C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)NCC(=O)N)C(C)C)CC(C)C
• InChI: InChI=1S/C64H95N15O15/c1-33(2)24-39(53(83)68-41(52(82)67-31-50(65)81)27-37-16-11-10-12-17-37)69-55(85)46-18-13-21-76(46)62(91)45-30-66-43(29-42-59(94-9)75-64(93)73-42)60(89)79-32-38(80)28-49(79)57(87)70-40(25-34(3)4)54(84)71-44(26-35(5)6)61(90)78-23-15-20-48(78)63(92)77-22-14-19-47(77)56(86)74-51(36(7)8)58(88)72-45/h10-12,16-17,29-30,33-36,38-41,43-44,46-49,51,59,66,80H,13-15,18-28,31-32H2,1-9H3,(H2,65,81)(H,67,82)(H,68,83)(H,69,85)(H,70,87)(H,71,84)(H,72,88)(H,74,86)(H2,73,75,93)/b42-29-,45-30-/t38-,39+,40+,41+,43+,44+,46+,47+,48+,49+,51+,59?/m1/s1
• InChI Key: XJIGDAISZOHCPO-OJBMZBCQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₉₅N₁₅O₁₅
• Molecular Weight: 1314.50 g/mol
• Exact Mass: 1313.71320738 g/mol
• Topological Polar Surface Area (TPSA): 411.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): -1.92
• H-Bond Acceptor: 16
• H-Bond Donor: 12
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9097	90.97%
Caco-2	-	0.8635	86.35%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6346	63.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8241	82.41%
OATP1B3 inhibitior	+	0.9329	93.29%
MATE1 inhibitior	-	0.8846	88.46%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9736	97.36%
P-glycoprotein inhibitior	+	0.7428	74.28%
P-glycoprotein substrate	+	0.8751	87.51%
CYP3A4 substrate	+	0.7586	75.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8402	84.02%
CYP3A4 inhibition	-	0.8976	89.76%
CYP2C9 inhibition	-	0.8446	84.46%
CYP2C19 inhibition	-	0.8022	80.22%
CYP2D6 inhibition	-	0.9283	92.83%
CYP1A2 inhibition	-	0.8300	83.00%
CYP2C8 inhibition	+	0.8156	81.56%
CYP inhibitory promiscuity	-	0.9433	94.33%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5941	59.41%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.8963	89.63%
Skin irritation	-	0.7590	75.90%
Skin corrosion	-	0.9242	92.42%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6873	68.73%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.6189	61.89%
skin sensitisation	-	0.8582	85.82%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6643	66.43%
Acute Oral Toxicity (c)	III	0.5607	56.07%
Estrogen receptor binding	+	0.6571	65.71%
Androgen receptor binding	+	0.7669	76.69%
Thyroid receptor binding	+	0.6536	65.36%
Glucocorticoid receptor binding	+	0.7701	77.01%
Aromatase binding	+	0.7450	74.50%
PPAR gamma	+	0.7883	78.83%
Honey bee toxicity	-	0.6418	64.18%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.3722	37.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.97%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	99.92%	90.17%
CHEMBL3837	P07711	Cathepsin L	99.79%	96.61%
CHEMBL230	P35354	Cyclooxygenase-2	99.65%	89.63%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.39%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.33%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	98.41%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.67%	97.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.58%	98.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	97.37%	91.81%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	96.51%	82.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.09%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	96.03%	93.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.35%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.95%	91.11%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	94.41%	96.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.36%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.75%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.74%	94.45%
CHEMBL4588	P22894	Matrix metalloproteinase 8	93.52%	94.66%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.49%	96.47%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	93.00%	95.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.60%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.94%	100.00%
CHEMBL3524	P56524	Histone deacetylase 4	91.92%	92.97%
CHEMBL1801	P00747	Plasminogen	91.64%	92.44%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	90.90%	98.24%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.87%	90.08%
CHEMBL340	P08684	Cytochrome P450 3A4	90.39%	91.19%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	90.26%	96.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.70%	90.71%
CHEMBL2514	O95665	Neurotensin receptor 2	89.36%	100.00%
CHEMBL228	P31645	Serotonin transporter	88.93%	95.51%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.05%	88.56%
CHEMBL321	P14780	Matrix metalloproteinase 9	86.18%	92.12%
CHEMBL4208	P20618	Proteasome component C5	86.18%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.45%	95.89%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.01%	96.31%
CHEMBL2535	P11166	Glucose transporter	84.50%	98.75%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	84.25%	100.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.21%	99.18%
CHEMBL3729	P22748	Carbonic anhydrase IV	84.13%	99.23%
CHEMBL3891	P07384	Calpain 1	83.77%	93.04%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	83.45%	90.24%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.22%	93.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.07%	97.25%
CHEMBL4123	P30989	Neurotensin receptor 1	81.85%	96.67%
CHEMBL5028	O14672	ADAM10	81.82%	97.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.13%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122183784
• LOTUS: LTS0158505
• wikiData: Q105328978