Anacyclamide A20P

Details

• Internal ID: ffc854b6-9869-4eab-9b5c-aeab922eb22a
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid
• InChI: InChI=1S/C92H138N24O27/c1-12-47(8)75-91(142)111-65(42-117)87(138)102-48(9)78(129)112-66(43-118)92(143)116-27-19-25-67(116)88(139)110-61(31-51-35-95-55-22-15-13-20-53(51)55)79(130)98-39-70(123)104-63(33-68(94)121)80(131)99-41-73(126)114-76(49(10)119)89(140)101-40-71(124)103-58(28-44(2)3)82(133)109-64(34-74(127)128)85(136)108-62(32-52-36-96-56-23-16-14-21-54(52)56)84(135)105-57(24-17-18-26-93)81(132)106-59(29-45(4)5)83(134)107-60(30-46(6)7)86(137)115-77(50(11)120)90(141)100-37-69(122)97-38-72(125)113-75/h13-16,20-23,35-36,44-50,57-67,75-77,95-96,117-120H,12,17-19,24-34,37-43,93H2,1-11H3,(H2,94,121)(H,97,122)(H,98,130)(H,99,131)(H,100,141)(H,101,140)(H,102,138)(H,103,124)(H,104,123)(H,105,135)(H,106,132)(H,107,134)(H,108,136)(H,109,133)(H,110,139)(H,111,142)(H,112,129)(H,113,125)(H,114,126)(H,115,137)(H,127,128)/t47-,48-,49+,50+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,75-,76-,77-/m0/s1
• InChI Key: FWBODVUADDDRLQ-MLSYFBHISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉₂H₁₃₈N₂₄O₂₇
• Molecular Weight: 2012.20 g/mol
• Exact Mass: 2011.0163252 g/mol
• Topological Polar Surface Area (TPSA): 792.00 Ų
• XlogP: -4.10
• Atomic LogP (AlogP): -8.76
• H-Bond Acceptor: 27
• H-Bond Donor: 28
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9166	91.66%
Caco-2	-	0.8606	86.06%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4385	43.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8357	83.57%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	0.9019	90.19%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9639	96.39%
P-glycoprotein inhibitior	+	0.7417	74.17%
P-glycoprotein substrate	+	0.8891	88.91%
CYP3A4 substrate	+	0.7375	73.75%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.7844	78.44%
CYP3A4 inhibition	-	0.7838	78.38%
CYP2C9 inhibition	-	0.8765	87.65%
CYP2C19 inhibition	-	0.8670	86.70%
CYP2D6 inhibition	-	0.8956	89.56%
CYP1A2 inhibition	-	0.9146	91.46%
CYP2C8 inhibition	+	0.7417	74.17%
CYP inhibitory promiscuity	-	0.8001	80.01%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5971	59.71%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.8952	89.52%
Skin irritation	-	0.7975	79.75%
Skin corrosion	-	0.9366	93.66%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7195	71.95%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8976	89.76%
Respiratory toxicity	+	0.9444	94.44%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5358	53.58%
Acute Oral Toxicity (c)	III	0.5328	53.28%
Estrogen receptor binding	-	0.5779	57.79%
Androgen receptor binding	+	0.6955	69.55%
Thyroid receptor binding	+	0.8218	82.18%
Glucocorticoid receptor binding	+	0.8560	85.60%
Aromatase binding	+	0.8219	82.19%
PPAR gamma	+	0.7908	79.08%
Honey bee toxicity	-	0.7106	71.06%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8215	82.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.91%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.38%	96.09%
CHEMBL4071	P08311	Cathepsin G	98.40%	94.64%
CHEMBL2443	P49862	Kallikrein 7	96.97%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.89%	95.56%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.57%	96.31%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.33%	97.64%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	95.06%	96.11%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	94.15%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.99%	97.09%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	93.80%	82.38%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.03%	85.14%
CHEMBL3524	P56524	Histone deacetylase 4	91.33%	92.97%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.97%	90.08%
CHEMBL3310	Q96DB2	Histone deacetylase 11	90.79%	88.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.64%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.24%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.82%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.68%	96.90%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.62%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.09%	94.45%
CHEMBL1902	P62942	FK506-binding protein 1A	86.14%	97.05%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.13%	95.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.95%	97.14%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.31%	95.56%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.09%	94.66%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.83%	96.47%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.43%	91.71%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	83.36%	99.09%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.87%	96.25%
CHEMBL4581	P52732	Kinesin-like protein 1	81.49%	93.18%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.11%	95.83%
CHEMBL4633	P22001	Voltage-gated potassium channel subunit Kv1.3	80.63%	100.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.61%	92.32%
CHEMBL1949	P62937	Cyclophilin A	80.55%	98.57%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.54%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.25%	91.81%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.23%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.10%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684861
• LOTUS: LTS0233454
• wikiData: Q105105650