NPs Basic Information
|
Name |
Cyclo(Pro-Trp)
|
| Molecular Formula | C16H17N3O2 | |
| IUPAC Name* |
3-(1H-indol-2-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
|
|
| SMILES |
C1CC2C(=O)NC(C(=O)N2C1)CC3=CC4=CC=CC=C4N3
|
|
| InChI |
InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)9-11-8-10-4-1-2-5-12(10)17-11/h1-2,4-5,8,13-14,17H,3,6-7,9H2,(H,18,20)
|
|
| InChIKey |
OAUYQLJZHZRZSL-UHFFFAOYSA-N
|
|
| Synonyms |
Cyclo(Pro-Trp); 67889-75-2
|
|
| CAS | NA | |
| PubChem CID | 102004914 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 283.32 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 21 | QED Weighted: | 0.88 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.886 | MDCK Permeability: | 0.00001240 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.049 |
| 30% Bioavailability (F30%): | 0.712 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.566 | Plasma Protein Binding (PPB): | 56.05% |
| Volume Distribution (VD): | 0.77 | Fu: | 34.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.069 | CYP1A2-substrate: | 0.312 |
| CYP2C19-inhibitor: | 0.49 | CYP2C19-substrate: | 0.083 |
| CYP2C9-inhibitor: | 0.237 | CYP2C9-substrate: | 0.867 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.661 |
| CYP3A4-inhibitor: | 0.572 | CYP3A4-substrate: | 0.205 |
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ADMET: Excretion
| Clearance (CL): | 5.141 | Half-life (T1/2): | 0.785 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.739 |
| Drug-inuced Liver Injury (DILI): | 0.289 | AMES Toxicity: | 0.035 |
| Rat Oral Acute Toxicity: | 0.808 | Maximum Recommended Daily Dose: | 0.747 |
| Skin Sensitization: | 0.264 | Carcinogencity: | 0.226 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.414 |
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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 | ||
| ENC000975 |  |
0.694 | D0U7GK |  |
0.310 | ||
| ENC004610 |  |
0.694 | D04ACW |  |
0.310 | ||
| ENC005971 |  |
0.662 | D05EPM |  |
0.304 | ||
| ENC000825 |  |
0.662 | D02DMQ |  |
0.299 | ||
| ENC001087 |  |
0.662 | D0AV3G |  |
0.298 | ||
| ENC005484 |  |
0.662 | D0Q5NX |  |
0.295 | ||
| ENC000981 |  |
0.595 | D05MQK |  |
0.295 | ||
| ENC004933 |  |
0.595 | D09ZIO |  |
0.294 | ||
| ENC001926 |  |
0.588 | D08VRO |  |
0.286 | ||
| ENC005408 |  |
0.554 | D06BYV |  |
0.282 | ||