2-[9-(3-aminopropyl)-31-[(5-hydroxy-1H-indol-3-yl)methyl]-6-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-3,19-diisopropyl-13-(10-methylundecyl)-2,5,8,11,15,18,21,24,27,30,33,36,39-tridecaoxo-34-(3-ureidopropyl)-14-oxa-1,4,7,10,17,20,23,26,29,32,35,38-dodecazabicyclo[38.3.0]tritetracontan-16-yl]acetic acid

Details

• Internal ID: e7a3d666-7f60-49cc-89ff-7e73e9d8ab79
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 2-[9-(3-aminopropyl)-34-[3-(carbamoylamino)propyl]-31-[(5-hydroxy-1H-indol-3-yl)methyl]-6-(1H-imidazol-5-ylmethyl)-25-(1H-indol-3-ylmethyl)-13-(10-methylundecyl)-2,5,8,11,15,18,21,24,27,30,33,36,39-tridecaoxo-3,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23,26,29,32,35,38-dodecazabicyclo[38.3.0]tritetracontan-16-yl]acetic acid
• SMILES (Canonical): CC(C)CCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O1)CC(=O)O)C(C)C)CC3=CNC4=CC=CC=C43)CC5=CNC6=C5C=C(C=C6)O)CCCNC(=O)N)C(C)C)CC7=CN=CN7)CCCN
• SMILES (Isomeric): CC(C)CCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O1)CC(=O)O)C(C)C)CC3=CNC4=CC=CC=C43)CC5=CNC6=C5C=C(C=C6)O)CCCNC(=O)N)C(C)C)CC7=CN=CN7)CCCN
• InChI: InChI=1S/C79H115N19O18/c1-44(2)19-12-10-8-7-9-11-13-20-51-35-63(100)90-56(23-16-28-80)72(108)94-60(33-49-39-82-43-89-49)74(110)97-69(46(5)6)77(113)98-30-18-25-62(98)75(111)88-41-64(101)91-57(24-17-29-83-79(81)115)73(109)93-59(32-48-38-85-55-27-26-50(99)34-53(48)55)71(107)86-40-65(102)92-58(31-47-37-84-54-22-15-14-21-52(47)54)70(106)87-42-66(103)96-68(45(3)4)76(112)95-61(36-67(104)105)78(114)116-51/h14-15,21-22,26-27,34,37-39,43-46,51,56-62,68-69,84-85,99H,7-13,16-20,23-25,28-33,35-36,40-42,80H2,1-6H3,(H,82,89)(H,86,107)(H,87,106)(H,88,111)(H,90,100)(H,91,101)(H,92,102)(H,93,109)(H,94,108)(H,95,112)(H,96,103)(H,97,110)(H,104,105)(H3,81,83,115)
• InChI Key: JHVZOPAAIYXZCE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇₉H₁₁₅N₁₉O₁₈
• Molecular Weight: 1618.90 g/mol
• Exact Mass: 1617.86674790 g/mol
• Topological Polar Surface Area (TPSA): 566.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 0.78
• H-Bond Acceptor: 19
• H-Bond Donor: 19
• Rotatable Bonds: 27

Synonyms

• AS-2041835
• 2-[9-(3-aminopropyl)-31-[(5-hydroxy-1H-indol-3-yl)methyl]-6-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-3,19-diisopropyl-13-(10-methylundecyl)-2,5,8,11,15,18,21,24,27,30,33,36,39-tridecaoxo-34-(3-ureidopropyl)-14-oxa-1,4,7,10,17,20,23,26,29,32,35,38-dodecazabicyclo[38.3.0]tritetracontan-16-yl]acetic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9103	91.03%
Caco-2	-	0.8646	86.46%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4503	45.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8217	82.17%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9807	98.07%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.8923	89.23%
CYP3A4 substrate	+	0.7508	75.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8263	82.63%
CYP3A4 inhibition	-	0.5558	55.58%
CYP2C9 inhibition	-	0.7948	79.48%
CYP2C19 inhibition	-	0.7282	72.82%
CYP2D6 inhibition	-	0.9079	90.79%
CYP1A2 inhibition	-	0.8930	89.30%
CYP2C8 inhibition	+	0.8423	84.23%
CYP inhibitory promiscuity	-	0.7261	72.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5882	58.82%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7915	79.15%
Skin corrosion	-	0.9349	93.49%
Ames mutagenesis	-	0.6654	66.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7345	73.45%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8765	87.65%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6832	68.32%
Acute Oral Toxicity (c)	III	0.5564	55.64%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.7133	71.33%
Thyroid receptor binding	+	0.7877	78.77%
Glucocorticoid receptor binding	+	0.8220	82.20%
Aromatase binding	+	0.8029	80.29%
PPAR gamma	+	0.7431	74.31%
Honey bee toxicity	-	0.6602	66.02%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9129	91.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.89%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.85%	85.14%
CHEMBL2581	P07339	Cathepsin D	99.66%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.59%	96.09%
CHEMBL3524	P56524	Histone deacetylase 4	99.24%	92.97%
CHEMBL3038469	P24941	CDK2/Cyclin A	97.83%	91.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.44%	90.08%
CHEMBL3310	Q96DB2	Histone deacetylase 11	97.05%	88.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	97.01%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.46%	94.45%
CHEMBL220	P22303	Acetylcholinesterase	96.14%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.42%	95.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	94.48%	82.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.73%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	93.50%	94.75%
CHEMBL1914	P06276	Butyrylcholinesterase	93.48%	95.00%
CHEMBL2535	P11166	Glucose transporter	92.50%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.18%	95.89%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	91.84%	83.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.40%	97.09%
CHEMBL255	P29275	Adenosine A2b receptor	90.61%	98.59%
CHEMBL217	P14416	Dopamine D2 receptor	90.34%	95.62%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.29%	96.90%
CHEMBL1255126	O15151	Protein Mdm4	90.22%	90.20%
CHEMBL4040	P28482	MAP kinase ERK2	90.11%	83.82%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	89.87%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.86%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.67%	99.15%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	89.56%	96.11%
CHEMBL3401	O75469	Pregnane X receptor	87.98%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.88%	89.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	87.48%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.42%	95.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.34%	91.71%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.71%	98.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.77%	95.83%
CHEMBL3384	Q16512	Protein kinase N1	84.95%	80.71%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	84.90%	85.83%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.45%	95.00%
CHEMBL4581	P52732	Kinesin-like protein 1	84.40%	93.18%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	84.37%	99.09%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	83.90%	82.86%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.48%	86.33%
CHEMBL4071	P08311	Cathepsin G	82.91%	94.64%
CHEMBL4302	P08183	P-glycoprotein 1	82.73%	92.98%
CHEMBL2443	P49862	Kallikrein 7	82.44%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.37%	90.71%
CHEMBL4530	P00488	Coagulation factor XIII	82.11%	96.00%
CHEMBL230	P35354	Cyclooxygenase-2	81.86%	89.63%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	80.80%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46902076
• LOTUS: LTS0193212
• wikiData: Q104169549