Piricyclamide 7005E4

Details

• Internal ID: 0dfc3bad-8ff0-4427-aa45-8599fd43d005
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[(1R,4S,7S,10S,13S,16R,19S,22S,25S,31S,34R,37S)-16-(4-aminobutyl)-19-(3-amino-3-oxopropyl)-37-benzyl-13,34-bis[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-10-methyl-7-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38-dodecaoxo-41,42-dithia-3,6,9,12,15,18,21,24,27,33,36,39-dodecazatricyclo[20.17.4.027,31]tritetracontan-4-yl]acetic acid
• SMILES (Canonical): CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC(=O)O)NC(=O)C(NC(=O)C(NC(=O)C3CCCN3C(=O)C(NC2=O)CC4=CC=C(C=C4)O)C(C)O)CC5=CC=CC=C5)CCC(=O)N)CCCCN)C(C)O
• SMILES (Isomeric): C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC2=O)CC4=CC=C(C=C4)O)[C@@H](C)O)CC5=CC=CC=C5)CCC(=O)N)CCCCN)[C@@H](C)O
• InChI: InChI=1S/C61H88N14O18S2/c1-30(2)24-39-53(85)64-31(3)50(82)73-48(32(4)76)59(91)66-37(14-9-10-22-62)51(83)65-38(20-21-46(63)79)52(84)71-44-29-95-94-28-43(56(88)68-41(27-47(80)81)55(87)67-39)72-54(86)40(25-34-12-7-6-8-13-34)69-60(92)49(33(5)77)74-58(90)45-15-11-23-75(45)61(93)42(70-57(44)89)26-35-16-18-36(78)19-17-35/h6-8,12-13,16-19,30-33,37-45,48-49,76-78H,9-11,14-15,20-29,62H2,1-5H3,(H2,63,79)(H,64,85)(H,65,83)(H,66,91)(H,67,87)(H,68,88)(H,69,92)(H,70,89)(H,71,84)(H,72,86)(H,73,82)(H,74,90)(H,80,81)/t31-,32+,33+,37+,38-,39-,40-,41-,42-,43-,44+,45-,48-,49+/m0/s1
• InChI Key: XARKTZSFRNJZPJ-FREXBYPZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₈₈N₁₄O₁₈S₂
• Molecular Weight: 1369.60 g/mol
• Exact Mass: 1368.58424436 g/mol
• Topological Polar Surface Area (TPSA): 558.00 Ų
• XlogP: -3.50
• Atomic LogP (AlogP): -4.39
• H-Bond Acceptor: 20
• H-Bond Donor: 17
• Rotatable Bonds: 17

Synonyms

• DTXSID201334793

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6422	64.22%
Caco-2	-	0.8651	86.51%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5306	53.06%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.8657	86.57%
OATP1B3 inhibitior	+	0.9363	93.63%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9383	93.83%
P-glycoprotein inhibitior	+	0.7423	74.23%
P-glycoprotein substrate	+	0.8970	89.70%
CYP3A4 substrate	+	0.7183	71.83%
CYP2C9 substrate	-	0.8059	80.59%
CYP2D6 substrate	-	0.7867	78.67%
CYP3A4 inhibition	-	0.8454	84.54%
CYP2C9 inhibition	-	0.8478	84.78%
CYP2C19 inhibition	-	0.7840	78.40%
CYP2D6 inhibition	-	0.8719	87.19%
CYP1A2 inhibition	-	0.9014	90.14%
CYP2C8 inhibition	+	0.7437	74.37%
CYP inhibitory promiscuity	-	0.9279	92.79%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6020	60.20%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.8969	89.69%
Skin irritation	-	0.7727	77.27%
Skin corrosion	-	0.9252	92.52%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6635	66.35%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.5341	53.41%
skin sensitisation	-	0.8619	86.19%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7730	77.30%
Acute Oral Toxicity (c)	III	0.3771	37.71%
Estrogen receptor binding	+	0.6824	68.24%
Androgen receptor binding	+	0.7015	70.15%
Thyroid receptor binding	+	0.5874	58.74%
Glucocorticoid receptor binding	+	0.7257	72.57%
Aromatase binding	+	0.6976	69.76%
PPAR gamma	+	0.7898	78.98%
Honey bee toxicity	-	0.7341	73.41%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9396	93.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.65%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.48%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.74%	95.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	95.70%	82.38%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	95.58%	97.33%
CHEMBL4071	P08311	Cathepsin G	94.38%	94.64%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.25%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.77%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.43%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.61%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.60%	95.89%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	91.92%	96.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.38%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.92%	96.47%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	89.24%	85.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.01%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.66%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.46%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.42%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.88%	99.17%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	87.82%	92.32%
CHEMBL4633	P22001	Voltage-gated potassium channel subunit Kv1.3	87.63%	100.00%
CHEMBL1293287	P14735	Insulin-degrading enzyme	87.00%	88.10%
CHEMBL1902	P62942	FK506-binding protein 1A	86.83%	97.05%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.78%	82.69%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.53%	97.23%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.49%	95.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.69%	90.08%
CHEMBL5805	Q9NR97	Toll-like receptor 8	84.08%	96.25%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.21%	99.18%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.10%	95.50%
CHEMBL2443	P49862	Kallikrein 7	82.20%	94.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	81.65%	96.67%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.51%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	80.31%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684884
• LOTUS: LTS0268509
• wikiData: Q104203009