Anacyclamide A9P

Details

• Internal ID: edb7a823-4f39-4620-b657-b1d8800aa193
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S)-15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-18-(carboxymethyl)-3-(hydroxymethyl)-24-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-6,12-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetic acid
• SMILES (Canonical): CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC(=O)O)CC(=O)O)CC3=CC=C(C=C3)OCC=C(C)C)CO)CC(C)C)CC(=O)N
• SMILES (Isomeric): CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC(=O)O)CC(=O)O)CC3=CC=C(C=C3)OCC=C(C)C)CO)CC(C)C)CC(=O)N
• InChI: InChI=1S/C52H79N11O16/c1-27(2)16-19-79-31-14-12-30(13-15-31)22-35-47(73)59-38(25-43(68)69)50(76)60-37(24-42(66)67)49(75)55-32(10-7-8-17-53)44(70)56-33(20-28(3)4)45(71)58-36(23-41(54)65)48(74)57-34(21-29(5)6)46(72)62-39(26-64)52(78)63-18-9-11-40(63)51(77)61-35/h12-16,28-29,32-40,64H,7-11,17-26,53H2,1-6H3,(H2,54,65)(H,55,75)(H,56,70)(H,57,74)(H,58,71)(H,59,73)(H,60,76)(H,61,77)(H,62,72)(H,66,67)(H,68,69)/t32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
• InChI Key: AJQSPEKZRLZWLQ-LCQMPJFHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₇₉N₁₁O₁₆
• Molecular Weight: 1114.20 g/mol
• Exact Mass: 1113.57062547 g/mol
• Topological Polar Surface Area (TPSA): 426.00 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -2.50
• H-Bond Acceptor: 15
• H-Bond Donor: 13
• Rotatable Bonds: 20

Synonyms

• DTXSID501046404

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9139	91.39%
Caco-2	-	0.8659	86.59%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6176	61.76%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.8834	88.34%
OATP1B3 inhibitior	+	0.9293	92.93%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8489	84.89%
P-glycoprotein inhibitior	+	0.7464	74.64%
P-glycoprotein substrate	+	0.8415	84.15%
CYP3A4 substrate	+	0.6948	69.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7751	77.51%
CYP3A4 inhibition	-	0.9584	95.84%
CYP2C9 inhibition	-	0.9110	91.10%
CYP2C19 inhibition	-	0.8772	87.72%
CYP2D6 inhibition	-	0.9176	91.76%
CYP1A2 inhibition	-	0.8969	89.69%
CYP2C8 inhibition	+	0.6179	61.79%
CYP inhibitory promiscuity	-	0.9325	93.25%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5555	55.55%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.8994	89.94%
Skin irritation	-	0.7631	76.31%
Skin corrosion	-	0.9245	92.45%
Ames mutagenesis	-	0.7170	71.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3826	38.26%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8672	86.72%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5380	53.80%
Acute Oral Toxicity (c)	III	0.5444	54.44%
Estrogen receptor binding	+	0.7919	79.19%
Androgen receptor binding	+	0.6840	68.40%
Thyroid receptor binding	+	0.5141	51.41%
Glucocorticoid receptor binding	+	0.5487	54.87%
Aromatase binding	+	0.6522	65.22%
PPAR gamma	+	0.7569	75.69%
Honey bee toxicity	-	0.8197	81.97%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9238	92.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.79%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.30%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.16%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.89%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	96.72%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.61%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	96.49%	95.89%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	95.12%	92.32%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.80%	99.17%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	94.58%	82.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.65%	95.56%
CHEMBL3524	P56524	Histone deacetylase 4	92.10%	92.97%
CHEMBL1801	P00747	Plasminogen	90.97%	92.44%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.98%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.73%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.04%	100.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	88.64%	97.53%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.59%	97.64%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.56%	97.29%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.72%	91.03%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.42%	94.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.31%	92.88%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.92%	90.08%
CHEMBL4208	P20618	Proteasome component C5	85.62%	90.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.19%	95.50%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	85.15%	98.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.59%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	84.32%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.80%	95.89%
CHEMBL4581	P52732	Kinesin-like protein 1	83.78%	93.18%
CHEMBL1902	P62942	FK506-binding protein 1A	83.54%	97.05%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.16%	95.00%
CHEMBL2443	P49862	Kallikrein 7	82.32%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.10%	97.25%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.95%	95.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	80.67%	97.86%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684864
• LOTUS: LTS0145667
• wikiData: Q105095749