[DMAdda5]MC-Y(OMe)R

Details

• Internal ID: 39aab601-ef2e-42fd-9030-06cecd57e755
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8-[(4-hydroxy-3-methoxyphenyl)methyl]-1,5,12,19-tetramethyl-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)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC2=CC(=C(C=C2)O)OC)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC3=CC=CC=C3)O)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(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC2=CC(=C(C=C2)O)OC)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)O)/C
• InChI: InChI=1S/C52H72N10O14/c1-27(23-28(2)40(64)25-33-13-10-9-11-14-33)16-18-35-29(3)44(66)59-37(50(72)73)19-21-42(65)62(7)32(6)47(69)56-31(5)46(68)60-38(24-34-17-20-39(63)41(26-34)76-8)49(71)61-43(51(74)75)30(4)45(67)58-36(48(70)57-35)15-12-22-55-52(53)54/h9-11,13-14,16-18,20,23,26,28-31,35-38,40,43,63-64H,6,12,15,19,21-22,24-25H2,1-5,7-8H3,(H,56,69)(H,57,70)(H,58,67)(H,59,66)(H,60,68)(H,61,71)(H,72,73)(H,74,75)(H4,53,54,55)/b18-16+,27-23+/t28-,29-,30-,31+,35-,36-,37+,38-,40-,43+/m0/s1
• InChI Key: PIKGDNSGBMJTRE-GQSKQMPZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₇₂N₁₀O₁₄
• Molecular Weight: 1061.20 g/mol
• Exact Mass: 1060.52294701 g/mol
• Topological Polar Surface Area (TPSA): 384.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): -0.12
• H-Bond Acceptor: 13
• H-Bond Donor: 12
• Rotatable Bonds: 15

Synonyms

• DTXSID801047499

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7228	72.28%
Caco-2	-	0.8647	86.47%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6457	64.57%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.8237	82.37%
OATP1B3 inhibitior	+	0.9272	92.72%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9271	92.71%
P-glycoprotein inhibitior	+	0.7445	74.45%
P-glycoprotein substrate	+	0.8642	86.42%
CYP3A4 substrate	+	0.7444	74.44%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8413	84.13%
CYP3A4 inhibition	-	0.7071	70.71%
CYP2C9 inhibition	-	0.7138	71.38%
CYP2C19 inhibition	-	0.7282	72.82%
CYP2D6 inhibition	-	0.8831	88.31%
CYP1A2 inhibition	-	0.7752	77.52%
CYP2C8 inhibition	+	0.8320	83.20%
CYP inhibitory promiscuity	-	0.9209	92.09%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5989	59.89%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.8991	89.91%
Skin irritation	-	0.7610	76.10%
Skin corrosion	-	0.9218	92.18%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7107	71.07%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.5201	52.01%
skin sensitisation	-	0.8400	84.00%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8740	87.40%
Acute Oral Toxicity (c)	I	0.4103	41.03%
Estrogen receptor binding	+	0.7302	73.02%
Androgen receptor binding	+	0.7791	77.91%
Thyroid receptor binding	+	0.6800	68.00%
Glucocorticoid receptor binding	+	0.6933	69.33%
Aromatase binding	+	0.6695	66.95%
PPAR gamma	+	0.7893	78.93%
Honey bee toxicity	-	0.6828	68.28%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8944	89.44%

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	99.75%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.15%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.87%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.29%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.14%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.96%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	96.92%	90.20%
CHEMBL2535	P11166	Glucose transporter	96.18%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.82%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.77%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.70%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.89%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.68%	95.50%
CHEMBL4644	P41968	Melanocortin receptor 3	90.01%	99.52%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.82%	91.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.61%	97.64%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.49%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.24%	92.88%
CHEMBL217	P14416	Dopamine D2 receptor	84.11%	95.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.00%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.37%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.26%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.48%	97.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.28%	93.03%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.27%	97.33%
CHEMBL4581	P52732	Kinesin-like protein 1	82.03%	93.18%
CHEMBL340	P08684	Cytochrome P450 3A4	81.23%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 155802264
• LOTUS: LTS0248121
• wikiData: Q104246701