[D-Asp3,Dhb7]MC-RY

Details

• Internal ID: 7c340b33-eb8d-41fd-90a5-6b17484f5ac2
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,15S,18S,19S,22R)-8-[3-(diaminomethylideneamino)propyl]-2-ethylidene-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• InChI: InChI=1S/C51H70N10O13/c1-7-35-46(67)55-31(5)45(66)59-37(14-11-23-54-51(52)53)47(68)61-40(50(72)73)27-43(64)57-39(25-33-16-18-34(62)19-17-33)48(69)58-36(30(4)44(65)60-38(49(70)71)21-22-42(63)56-35)20-15-28(2)24-29(3)41(74-6)26-32-12-9-8-10-13-32/h7-10,12-13,15-20,24,29-31,36-41,62H,11,14,21-23,25-27H2,1-6H3,(H,55,67)(H,56,63)(H,57,64)(H,58,69)(H,59,66)(H,60,65)(H,61,68)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,28-24+,35-7?/t29-,30-,31+,36-,37-,38+,39-,40+,41-/m0/s1
• InChI Key: VLFZRTCMEIPKAG-DWHNULMMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₀N₁₀O₁₃
• Molecular Weight: 1031.20 g/mol
• Exact Mass: 1030.51238233 g/mol
• Topological Polar Surface Area (TPSA): 372.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 0.32
• H-Bond Acceptor: 12
• H-Bond Donor: 12
• Rotatable Bonds: 15

Synonyms

• [D-Asp3,Dhb7]MC-RY

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6902	69.02%
Caco-2	-	0.8682	86.82%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8149	81.49%
OATP2B1 inhibitior	-	0.7175	71.75%
OATP1B1 inhibitior	+	0.7986	79.86%
OATP1B3 inhibitior	+	0.9293	92.93%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8937	89.37%
P-glycoprotein inhibitior	+	0.7479	74.79%
P-glycoprotein substrate	+	0.8699	86.99%
CYP3A4 substrate	+	0.7416	74.16%
CYP2C9 substrate	-	0.5768	57.68%
CYP2D6 substrate	-	0.8738	87.38%
CYP3A4 inhibition	-	0.8653	86.53%
CYP2C9 inhibition	-	0.7805	78.05%
CYP2C19 inhibition	-	0.7487	74.87%
CYP2D6 inhibition	-	0.8924	89.24%
CYP1A2 inhibition	-	0.8229	82.29%
CYP2C8 inhibition	+	0.8208	82.08%
CYP inhibitory promiscuity	-	0.8699	86.99%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6138	61.38%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9013	90.13%
Skin irritation	-	0.7721	77.21%
Skin corrosion	-	0.9270	92.70%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7107	71.07%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.6111	61.11%
skin sensitisation	-	0.8399	83.99%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6174	61.74%
Acute Oral Toxicity (c)	III	0.5170	51.70%
Estrogen receptor binding	+	0.7781	77.81%
Androgen receptor binding	+	0.7466	74.66%
Thyroid receptor binding	+	0.6338	63.38%
Glucocorticoid receptor binding	+	0.6566	65.66%
Aromatase binding	+	0.6461	64.61%
PPAR gamma	+	0.7869	78.69%
Honey bee toxicity	-	0.6533	65.33%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8409	84.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.89%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.66%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.07%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.40%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	96.96%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.08%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.01%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.61%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.26%	95.50%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.99%	97.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.95%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	92.60%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.60%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.56%	86.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.45%	90.08%
CHEMBL2535	P11166	Glucose transporter	90.60%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	90.60%	90.20%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.42%	82.69%
CHEMBL2179	P04062	Beta-glucocerebrosidase	90.15%	85.31%
CHEMBL301	P24941	Cyclin-dependent kinase 2	89.36%	91.23%
CHEMBL3837	P07711	Cathepsin L	89.06%	96.61%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.05%	90.71%
CHEMBL233	P35372	Mu opioid receptor	88.88%	97.93%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	88.52%	89.67%
CHEMBL236	P41143	Delta opioid receptor	87.30%	99.35%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.68%	97.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.46%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.27%	92.88%
CHEMBL340	P08684	Cytochrome P450 3A4	82.41%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.25%	93.00%
CHEMBL1902	P62942	FK506-binding protein 1A	82.21%	97.05%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.16%	96.47%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.83%	95.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.42%	90.93%
CHEMBL4644	P41968	Melanocortin receptor 3	81.11%	99.52%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.25%	88.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684752
• LOTUS: LTS0025670
• wikiData: Q105288369