[D-Asp3,D-MeO-Glu6]MC-LAba

Details

• Internal ID: 7bb91e72-706f-4da2-9e41-0f8ffdf0ed12
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,15S,18S,19S,22R)-15-ethyl-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid
• SMILES (Canonical): CCC1C(=O)NC(C(C(=O)NC(CCC(=O)N(C(=C)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)N1)C(=O)O)CC(C)C)C)C)C(=O)OC)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
• SMILES (Isomeric): CC[C@H]1C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N(C(=C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N1)C(=O)O)CC(C)C)C)C)C(=O)OC)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
• InChI: InChI=1S/C47H69N7O12/c1-12-33-44(60)50-34(19-18-27(4)23-28(5)38(65-10)24-32-16-14-13-15-17-32)29(6)41(57)51-35(47(64)66-11)20-21-40(56)54(9)31(8)43(59)48-30(7)42(58)52-36(22-26(2)3)45(61)53-37(46(62)63)25-39(55)49-33/h13-19,23,26,28-30,33-38H,8,12,20-22,24-25H2,1-7,9-11H3,(H,48,59)(H,49,55)(H,50,60)(H,51,57)(H,52,58)(H,53,61)(H,62,63)/b19-18+,27-23+/t28-,29-,30+,33-,34-,35+,36-,37+,38-/m0/s1
• InChI Key: MBMJHNCKPVQQHC-DLKNYIFCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₆₉N₇O₁₂
• Molecular Weight: 924.10 g/mol
• Exact Mass: 923.50042066 g/mol
• Topological Polar Surface Area (TPSA): 268.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 12

Synonyms

• DTXSID701046531

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8276	82.76%
Caco-2	-	0.8628	86.28%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7015	70.15%
OATP2B1 inhibitior	-	0.7149	71.49%
OATP1B1 inhibitior	+	0.8120	81.20%
OATP1B3 inhibitior	+	0.8911	89.11%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8890	88.90%
BSEP inhibitior	+	0.9249	92.49%
P-glycoprotein inhibitior	+	0.7552	75.52%
P-glycoprotein substrate	+	0.8670	86.70%
CYP3A4 substrate	+	0.7329	73.29%
CYP2C9 substrate	-	0.8118	81.18%
CYP2D6 substrate	-	0.8832	88.32%
CYP3A4 inhibition	+	0.7177	71.77%
CYP2C9 inhibition	-	0.7209	72.09%
CYP2C19 inhibition	-	0.6881	68.81%
CYP2D6 inhibition	-	0.8954	89.54%
CYP1A2 inhibition	-	0.8026	80.26%
CYP2C8 inhibition	+	0.7377	73.77%
CYP inhibitory promiscuity	-	0.8474	84.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8210	82.10%
Carcinogenicity (trinary)	Non-required	0.6262	62.62%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.9047	90.47%
Skin irritation	-	0.7694	76.94%
Skin corrosion	-	0.9202	92.02%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6826	68.26%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.5514	55.14%
skin sensitisation	-	0.8491	84.91%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7782	77.82%
Acute Oral Toxicity (c)	III	0.5784	57.84%
Estrogen receptor binding	+	0.7944	79.44%
Androgen receptor binding	+	0.7467	74.67%
Thyroid receptor binding	+	0.6060	60.60%
Glucocorticoid receptor binding	+	0.6583	65.83%
Aromatase binding	+	0.5976	59.76%
PPAR gamma	+	0.7813	78.13%
Honey bee toxicity	-	0.6504	65.04%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9493	94.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.89%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.35%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.14%	96.09%
CHEMBL4072	P07858	Cathepsin B	97.79%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.03%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.96%	97.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.54%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	92.37%	91.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.15%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.65%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	90.28%	90.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.15%	90.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.41%	97.14%
CHEMBL3837	P07711	Cathepsin L	87.08%	96.61%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.57%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.82%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.57%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	83.99%	90.20%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.61%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.23%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.99%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.55%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	81.87%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.09%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.57%	97.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.34%	95.50%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.30%	90.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.13%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.09%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683863
• LOTUS: LTS0264856
• wikiData: Q104246560