N(1)Ala-D-Arg(CONHMe)-D-N(Me)Phe-D-Asp(2)-OH.N(2)Asp(1)-OH
| Internal ID | 2a1db332-0452-4cb1-b460-b3fa2743f7ff |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S,5R,8R,11R,15S)-5-[3-[[amino-(methylcarbamoylamino)methylidene]amino]propyl]-8-benzyl-2,7-dimethyl-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-11,15-dicarboxylic acid |
| SMILES (Canonical) | CC1C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)NC(CC(=O)N1)C(=O)O)C(=O)O)CC2=CC=CC=C2)C)CCCN=C(N)NC(=O)NC |
| SMILES (Isomeric) | C[C@H]1C(=O)N[C@@H](C(=O)N([C@@H](C(=O)N[C@H](CC(=O)N[C@@H](CC(=O)N1)C(=O)O)C(=O)O)CC2=CC=CC=C2)C)CCCN=C(N)NC(=O)NC |
| InChI | InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18-,19+,20+/m0/s1 |
| InChI Key | UHBHXSDKGLPPGO-ABHMUUKNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H41N9O10 |
| Molecular Weight | 675.70 g/mol |
| Exact Mass | 675.29763854 g/mol |
| Topological Polar Surface Area (TPSA) | 291.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -3.00 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6396 | 63.96% |
| Caco-2 | - | 0.8819 | 88.19% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5894 | 58.94% |
| OATP2B1 inhibitior | + | 0.5595 | 55.95% |
| OATP1B1 inhibitior | + | 0.8620 | 86.20% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6232 | 62.32% |
| P-glycoprotein inhibitior | + | 0.7555 | 75.55% |
| P-glycoprotein substrate | + | 0.8490 | 84.90% |
| CYP3A4 substrate | + | 0.6829 | 68.29% |
| CYP2C9 substrate | + | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8559 | 85.59% |
| CYP3A4 inhibition | - | 0.9670 | 96.70% |
| CYP2C9 inhibition | - | 0.8633 | 86.33% |
| CYP2C19 inhibition | - | 0.8758 | 87.58% |
| CYP2D6 inhibition | - | 0.9155 | 91.55% |
| CYP1A2 inhibition | - | 0.8807 | 88.07% |
| CYP2C8 inhibition | + | 0.6013 | 60.13% |
| CYP inhibitory promiscuity | - | 0.9941 | 99.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6671 | 66.71% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9332 | 93.32% |
| Skin irritation | - | 0.7641 | 76.41% |
| Skin corrosion | - | 0.9338 | 93.38% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5727 | 57.27% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5161 | 51.61% |
| skin sensitisation | - | 0.8450 | 84.50% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7637 | 76.37% |
| Acute Oral Toxicity (c) | III | 0.5000 | 50.00% |
| Estrogen receptor binding | + | 0.7670 | 76.70% |
| Androgen receptor binding | + | 0.6488 | 64.88% |
| Thyroid receptor binding | + | 0.6230 | 62.30% |
| Glucocorticoid receptor binding | + | 0.6019 | 60.19% |
| Aromatase binding | + | 0.5494 | 54.94% |
| PPAR gamma | + | 0.7175 | 71.75% |
| Honey bee toxicity | - | 0.8632 | 86.32% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.5590 | 55.90% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.92% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.24% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.75% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.95% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.43% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.41% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.78% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.82% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.05% | 93.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.89% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.27% | 99.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.65% | 98.59% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.55% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.26% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 80.93% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.26% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139583549 |
| LOTUS | LTS0244358 |
| wikiData | Q75063833 |