NPs Basic Information
|
Name |
cyclo-(N-methyl-Trp-Leu)
|
| Molecular Formula | C18H23N3O2 | |
| IUPAC Name* |
6-(1H-indol-3-ylmethyl)-1-methyl-3-(2-methylpropyl)piperazine-2,5-dione
|
|
| SMILES |
CC(C)CC1NC(=O)C(Cc2c[nH]c3ccccc23)N(C)C1=O
|
|
| InChI |
InChI=1S/C18H23N3O2/c1-11(2)8-15-18(23)21(3)16(17(22)20-15)9-12-10-19-14-7-5-4-6-13(12)14/h4-7,10-11,15-16,19H,8-9H2,1-3H3,(H,20,22)
|
|
| InChIKey |
GWSCCDTXDPICSD-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 313.4 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.911 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.492 | MDCK Permeability: | 0.00003850 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.785 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.774 | Plasma Protein Binding (PPB): | 64.72% |
| Volume Distribution (VD): | 0.833 | Fu: | 28.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.162 | CYP1A2-substrate: | 0.454 |
| CYP2C19-inhibitor: | 0.76 | CYP2C19-substrate: | 0.598 |
| CYP2C9-inhibitor: | 0.499 | CYP2C9-substrate: | 0.947 |
| CYP2D6-inhibitor: | 0.072 | CYP2D6-substrate: | 0.72 |
| CYP3A4-inhibitor: | 0.811 | CYP3A4-substrate: | 0.321 |
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ADMET: Excretion
| Clearance (CL): | 7.548 | Half-life (T1/2): | 0.741 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.618 |
| Drug-inuced Liver Injury (DILI): | 0.812 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.598 | Maximum Recommended Daily Dose: | 0.642 |
| Skin Sensitization: | 0.105 | Carcinogencity: | 0.056 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.016 |
| Respiratory Toxicity: | 0.053 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC004711 |  |
0.618 | D05EJG |  |
0.377 | ||
| ENC004610 |  |
0.543 | D02DMQ |  |
0.327 | ||
| ENC000975 |  |
0.543 | D0NG7O |  |
0.319 | ||
| ENC001905 |  |
0.526 | D05EPM |  |
0.309 | ||
| ENC005999 |  |
0.518 | D0K0KH |  |
0.302 | ||
| ENC001909 |  |
0.481 | D06IXT |  |
0.294 | ||
| ENC003991 |  |
0.471 | D06CTE |  |
0.292 | ||
| ENC001979 |  |
0.464 | D00YLW |  |
0.288 | ||
| ENC005478 |  |
0.464 | D06BYV |  |
0.288 | ||
| ENC004934 |  |
0.457 | D07RGW |  |
0.286 | ||