[NMe-Ser7]MC-RY

Details

• Internal ID: 48c2f61b-73d4-45f0-b2f8-dce7e32188b4
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S,5R,8S,11R,12S,15S,18S,19S,22R)-8-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• SMILES (Canonical): CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)CCC(NC1=O)C(=O)O)C)CO)C)CCCN=C(N)N)C(=O)O)C)CC2=CC=C(C=C2)O)C=CC(=CC(C)C(CC3=CC=CC=C3)OC)C
• SMILES (Isomeric): C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CO)C)CCCN=C(N)N)C(=O)O)C)CC2=CC=C(C=C2)O)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
• InChI: InChI=1S/C52H74N10O14/c1-28(24-29(2)41(76-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(66)59-38(50(72)73)21-22-42(65)62(6)40(27-63)49(71)56-32(5)46(68)58-37(14-11-23-55-52(53)54)47(69)61-43(51(74)75)31(4)45(67)60-39(48(70)57-36)25-34-16-18-35(64)19-17-34/h8-10,12-13,15-20,24,29-32,36-41,43,63-64H,11,14,21-23,25-27H2,1-7H3,(H,56,71)(H,57,70)(H,58,68)(H,59,66)(H,60,67)(H,61,69)(H,72,73)(H,74,75)(H4,53,54,55)/b20-15+,28-24+/t29-,30-,31-,32+,36-,37-,38+,39-,40-,41-,43+/m0/s1
• InChI Key: FITCZJBNFWEOSI-SNPRYZSRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₇₄N₁₀O₁₄
• Molecular Weight: 1063.20 g/mol
• Exact Mass: 1062.53859707 g/mol
• Topological Polar Surface Area (TPSA): 384.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): -0.63
• H-Bond Acceptor: 13
• H-Bond Donor: 12
• Rotatable Bonds: 16

Synonyms

• DTXSID201047308

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6091	60.91%
Caco-2	-	0.8679	86.79%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6381	63.81%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.8166	81.66%
OATP1B3 inhibitior	+	0.9274	92.74%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8553	85.53%
P-glycoprotein inhibitior	+	0.7449	74.49%
P-glycoprotein substrate	+	0.8714	87.14%
CYP3A4 substrate	+	0.7411	74.11%
CYP2C9 substrate	-	0.8104	81.04%
CYP2D6 substrate	-	0.8544	85.44%
CYP3A4 inhibition	-	0.7851	78.51%
CYP2C9 inhibition	-	0.7448	74.48%
CYP2C19 inhibition	-	0.7551	75.51%
CYP2D6 inhibition	-	0.8815	88.15%
CYP1A2 inhibition	-	0.7647	76.47%
CYP2C8 inhibition	+	0.8029	80.29%
CYP inhibitory promiscuity	-	0.9436	94.36%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5829	58.29%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9002	90.02%
Skin irritation	-	0.7639	76.39%
Skin corrosion	-	0.9259	92.59%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6723	67.23%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.5552	55.52%
skin sensitisation	-	0.8450	84.50%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7234	72.34%
Acute Oral Toxicity (c)	III	0.4884	48.84%
Estrogen receptor binding	+	0.7599	75.99%
Androgen receptor binding	+	0.7382	73.82%
Thyroid receptor binding	+	0.6438	64.38%
Glucocorticoid receptor binding	+	0.6684	66.84%
Aromatase binding	+	0.6560	65.60%
PPAR gamma	+	0.7871	78.71%
Honey bee toxicity	-	0.6989	69.89%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.7652	76.52%

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	100.00%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.75%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.47%	96.09%
CHEMBL4072	P07858	Cathepsin B	97.91%	93.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.02%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.95%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.59%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	95.57%	91.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.71%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.50%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.01%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.81%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.90%	90.08%
CHEMBL3837	P07711	Cathepsin L	92.26%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.10%	97.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.02%	97.64%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	90.12%	90.93%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	89.36%	89.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.91%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	87.80%	94.75%
CHEMBL4644	P41968	Melanocortin receptor 3	87.49%	99.52%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.46%	97.33%
CHEMBL226	P30542	Adenosine A1 receptor	87.45%	95.93%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.86%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.61%	93.10%
CHEMBL2535	P11166	Glucose transporter	84.28%	98.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.27%	93.00%

Plants that contains it

• Anisodus tanguticus
• Brugmansia arborea
• Brugmansia sanguinea
• Datura innoxia
• Duboisia myoporoides
• Scopolia japonica

Cross-Links

• PubChem: 146684759
• LOTUS: LTS0224624
• wikiData: Q105260201