[D-Asp3]MC-RE

Details

• Internal ID: ec4d34bc-38e1-4b53-96a6-2d79d2ff1a02
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,15S,18S,19S,22R)-15-(2-carboxyethyl)-8-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-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)CC(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CCCN=C(N)N)C(=O)O)CCC(=O)O)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
• SMILES (Isomeric): C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CCCN=C(N)N)C(=O)O)CCC(=O)O)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
• InChI: InChI=1S/C47H68N10O14/c1-25(22-26(2)36(71-7)23-30-12-9-8-10-13-30)15-16-31-27(3)40(62)55-34(45(67)68)17-19-38(59)57(6)29(5)42(64)51-28(4)41(63)54-32(14-11-21-50-47(48)49)43(65)56-35(46(69)70)24-37(58)52-33(44(66)53-31)18-20-39(60)61/h8-10,12-13,15-16,22,26-28,31-36H,5,11,14,17-21,23-24H2,1-4,6-7H3,(H,51,64)(H,52,58)(H,53,66)(H,54,63)(H,55,62)(H,56,65)(H,60,61)(H,67,68)(H,69,70)(H4,48,49,50)/b16-15+,25-22+/t26-,27-,28+,31-,32-,33-,34+,35+,36-/m0/s1
• InChI Key: UPXKDXCMCOZZFB-KAXOOBBASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₆₈N₁₀O₁₄
• Molecular Weight: 997.10 g/mol
• Exact Mass: 996.49164688 g/mol
• Topological Polar Surface Area (TPSA): 380.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.81
• H-Bond Acceptor: 12
• H-Bond Donor: 11
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6195	61.95%
Caco-2	-	0.8650	86.50%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7042	70.42%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.8128	81.28%
OATP1B3 inhibitior	+	0.9231	92.31%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8296	82.96%
P-glycoprotein inhibitior	+	0.7461	74.61%
P-glycoprotein substrate	+	0.8609	86.09%
CYP3A4 substrate	+	0.7386	73.86%
CYP2C9 substrate	+	0.5767	57.67%
CYP2D6 substrate	-	0.8663	86.63%
CYP3A4 inhibition	-	0.8968	89.68%
CYP2C9 inhibition	-	0.7443	74.43%
CYP2C19 inhibition	-	0.7459	74.59%
CYP2D6 inhibition	-	0.8831	88.31%
CYP1A2 inhibition	-	0.7493	74.93%
CYP2C8 inhibition	+	0.7640	76.40%
CYP inhibitory promiscuity	-	0.9470	94.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5997	59.97%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.9008	90.08%
Skin irritation	-	0.7611	76.11%
Skin corrosion	-	0.9230	92.30%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3672	36.72%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6139	61.39%
skin sensitisation	-	0.8346	83.46%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8472	84.72%
Acute Oral Toxicity (c)	I	0.6101	61.01%
Estrogen receptor binding	+	0.7544	75.44%
Androgen receptor binding	+	0.7390	73.90%
Thyroid receptor binding	+	0.6457	64.57%
Glucocorticoid receptor binding	+	0.6220	62.20%
Aromatase binding	+	0.6800	68.00%
PPAR gamma	+	0.7737	77.37%
Honey bee toxicity	-	0.6858	68.58%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.7813	78.13%

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	99.95%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.90%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.64%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.21%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.15%	95.56%
CHEMBL3837	P07711	Cathepsin L	95.02%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.85%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.27%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.72%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.92%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.28%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	91.69%	90.20%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.92%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.56%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.90%	82.69%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.94%	90.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.75%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.87%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.34%	93.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.54%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.67%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.91%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.42%	99.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.05%	91.71%
CHEMBL4072	P07858	Cathepsin B	81.84%	93.67%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.59%	97.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684957
• LOTUS: LTS0014907
• wikiData: Q104246736