NPs Basic Information
|
Name |
brevianamide N
|
| Molecular Formula | C18H13N3O3 | |
| IUPAC Name* |
(4S)-4-benzyl-4H-pyrazino[2,1-b]quinazoline-1,3,6-trione
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|
| SMILES |
C1=CC=C(C=C1)C[C@H]2C(=O)NC(=O)C3=NC4=CC=CC=C4C(=O)N23
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|
| InChI |
InChI=1S/C18H13N3O3/c22-16-14(10-11-6-2-1-3-7-11)21-15(17(23)20-16)19-13-9-5-4-8-12(13)18(21)24/h1-9,14H,10H2,(H,20,22,23)/t14-/m0/s1
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|
| InChIKey |
IVNCZNABHAOMIB-AWEZNQCLSA-N
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|
| Synonyms |
brevianamide N; (4S)-4-benzyl-4H-pyrazino[2,1-b]quinazoline-1,3,6-trione
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|
| CAS | NA | |
| PubChem CID | 71596601 | |
| 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: | 319.3 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 78.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 24 | QED Weighted: | 0.732 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.801 | MDCK Permeability: | 0.00003240 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.052 | Plasma Protein Binding (PPB): | 97.04% |
| Volume Distribution (VD): | 0.362 | Fu: | 1.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.786 | CYP1A2-substrate: | 0.127 |
| CYP2C19-inhibitor: | 0.537 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.717 | CYP2C9-substrate: | 0.323 |
| CYP2D6-inhibitor: | 0.346 | CYP2D6-substrate: | 0.192 |
| CYP3A4-inhibitor: | 0.26 | CYP3A4-substrate: | 0.483 |
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ADMET: Excretion
| Clearance (CL): | 8.815 | Half-life (T1/2): | 0.845 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.386 |
| Drug-inuced Liver Injury (DILI): | 0.972 | AMES Toxicity: | 0.149 |
| Rat Oral Acute Toxicity: | 0.043 | Maximum Recommended Daily Dose: | 0.213 |
| Skin Sensitization: | 0.067 | Carcinogencity: | 0.923 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.097 |
| Respiratory Toxicity: | 0.189 |
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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 | ||
| ENC004646 |  |
0.759 | D0B1FE |  |
0.398 | ||
| ENC004606 |  |
0.759 | D08FTG |  |
0.388 | ||
| ENC004605 |  |
0.759 | D0E4DW |  |
0.363 | ||
| ENC004647 |  |
0.759 | D0QV5T |  |
0.358 | ||
| ENC003272 |  |
0.704 | D0E3OF |  |
0.354 | ||
| ENC004267 |  |
0.640 | D0G1VX |  |
0.349 | ||
| ENC004645 |  |
0.613 | D07VHR |  |
0.337 | ||
| ENC004348 |  |
0.606 | D0J5YC |  |
0.337 | ||
| ENC004608 |  |
0.574 | D0G9YH |  |
0.330 | ||
| ENC004607 |  |
0.574 | D06FZX |  |
0.330 | ||