NPs Basic Information
|
Name |
Cyclo(Phenylalanyl-N-methyltyrosyl)
|
| Molecular Formula | C19H20N2O3 | |
| IUPAC Name* |
(3S,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-1-methylpiperazine-2,5-dione
|
|
| SMILES |
CN1[C@H](C(=O)N[C@H](C1=O)CC2=CC=CC=C2)CC3=CC=C(C=C3)O
|
|
| InChI |
InChI=1S/C19H20N2O3/c1-21-17(12-14-7-9-15(22)10-8-14)18(23)20-16(19(21)24)11-13-5-3-2-4-6-13/h2-10,16-17,22H,11-12H2,1H3,(H,20,23)/t16-,17-/m0/s1
|
|
| InChIKey |
IBZMTPLALCQRQV-IRXDYDNUSA-N
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|
| Synonyms |
Cyclo(Phenylalanyl-N-methyltyrosyl)
|
|
| CAS | NA | |
| PubChem CID | 139583616 | |
| 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: | 324.4 | ALogp: | 2.5 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.904 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.646 | MDCK Permeability: | 0.00005820 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.06 | 20% Bioavailability (F20%): | 0.055 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.064 | Plasma Protein Binding (PPB): | 72.35% |
| Volume Distribution (VD): | 0.51 | Fu: | 25.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.062 | CYP1A2-substrate: | 0.124 |
| CYP2C19-inhibitor: | 0.724 | CYP2C19-substrate: | 0.335 |
| CYP2C9-inhibitor: | 0.61 | CYP2C9-substrate: | 0.815 |
| CYP2D6-inhibitor: | 0.152 | CYP2D6-substrate: | 0.716 |
| CYP3A4-inhibitor: | 0.646 | CYP3A4-substrate: | 0.357 |
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ADMET: Excretion
| Clearance (CL): | 11.772 | Half-life (T1/2): | 0.842 |
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ADMET: Toxicity
| hERG Blockers: | 0.076 | Human Hepatotoxicity (H-HT): | 0.498 |
| Drug-inuced Liver Injury (DILI): | 0.626 | AMES Toxicity: | 0.167 |
| Rat Oral Acute Toxicity: | 0.375 | Maximum Recommended Daily Dose: | 0.211 |
| Skin Sensitization: | 0.12 | Carcinogencity: | 0.141 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.027 |
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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 | ||
| ENC002149 |  |
0.718 | D06ZPS |  |
0.447 | ||
| ENC001911 |  |
0.538 | D0H6TP |  |
0.436 | ||
| ENC004931 |  |
0.527 | D0I0DL |  |
0.398 | ||
| ENC002563 |  |
0.524 | D0S2BV |  |
0.392 | ||
| ENC003591 |  |
0.504 | D0Y7EM |  |
0.357 | ||
| ENC006042 |  |
0.483 | D0L0SW |  |
0.330 | ||
| ENC003272 |  |
0.473 | D08FTG |  |
0.330 | ||
| ENC000867 |  |
0.470 | D02DMQ |  |
0.327 | ||
| ENC005408 |  |
0.470 | D07VHR |  |
0.327 | ||
| ENC005092 |  |
0.470 | D05EPM |  |
0.325 | ||