NPs Basic Information
|
Name |
cyclo-(N-Benzyl-Trp-Pro)
|
| Molecular Formula | C23H23N3O2 | |
| IUPAC Name* |
2-benzyl-3-(1H-indol-3-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
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|
| SMILES |
O=C1C(Cc2c[nH]c3ccccc23)N(Cc2ccccc2)C(=O)C2CCCN12
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|
| InChI |
InChI=1S/C23H23N3O2/c27-22-20-11-6-12-25(20)23(28)21(26(22)15-16-7-2-1-3-8-16)13-17-14-24-19-10-5-4-9-18(17)19/h1-5,7-10,14,20-21,24H,6,11-13,15H2
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|
| InChIKey |
RJTMZZLXYDWANK-UHFFFAOYSA-N
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|
| 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: | 373.46 | ALogp: | 3.1 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 56.4 | Aromatic Rings: | 5 |
| Heavy Atoms: | 28 | QED Weighted: | 0.754 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.776 | MDCK Permeability: | 0.00002260 |
| Pgp-inhibitor: | 0.17 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.021 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.151 | Plasma Protein Binding (PPB): | 95.79% |
| Volume Distribution (VD): | 0.541 | Fu: | 4.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.195 | CYP1A2-substrate: | 0.392 |
| CYP2C19-inhibitor: | 0.955 | CYP2C19-substrate: | 0.331 |
| CYP2C9-inhibitor: | 0.872 | CYP2C9-substrate: | 0.902 |
| CYP2D6-inhibitor: | 0.13 | CYP2D6-substrate: | 0.592 |
| CYP3A4-inhibitor: | 0.936 | CYP3A4-substrate: | 0.418 |
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ADMET: Excretion
| Clearance (CL): | 11.636 | Half-life (T1/2): | 0.76 |
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ADMET: Toxicity
| hERG Blockers: | 0.05 | Human Hepatotoxicity (H-HT): | 0.96 |
| Drug-inuced Liver Injury (DILI): | 0.919 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.788 | Maximum Recommended Daily Dose: | 0.609 |
| Skin Sensitization: | 0.212 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.054 |
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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 | ||
| ENC004971 |  |
0.651 | D02DMQ |  |
0.441 | ||
| ENC000975 |  |
0.554 | D0B6CC |  |
0.420 | ||
| ENC004610 |  |
0.554 | D01TSI |  |
0.404 | ||
| ENC001912 |  |
0.550 | D0V3ZA |  |
0.385 | ||
| ENC004531 |  |
0.550 | D09NNH |  |
0.373 | ||
| ENC004934 |  |
0.550 | D0SP3D |  |
0.361 | ||
| ENC005997 |  |
0.477 | D07VHR |  |
0.358 | ||
| ENC003208 |  |
0.469 | D08FTG |  |
0.337 | ||
| ENC001979 |  |
0.468 | D0E1WI |  |
0.336 | ||
| ENC005478 |  |
0.468 | D08VRO |  |
0.331 | ||