NPs Basic Information
|
Name |
3-benzylidene-3,4-dihydro-4-methyl-lH-l,4-benzodiazepine-2,5-dione
|
| Molecular Formula | C17H14N2O2 | |
| IUPAC Name* |
3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione
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|
| SMILES |
CN1C(=O)c2ccccc2NC(=O)C1=Cc1ccccc1
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|
| InChI |
InChI=1S/C17H14N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-11H,1H3,(H,18,20)/b15-11-
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|
| InChIKey |
FYVKHLSOIIPVEH-PTNGSMBKSA-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: | 278.31 | ALogp: | 2.8 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.811 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.635 | MDCK Permeability: | 0.00002400 |
| Pgp-inhibitor: | 0.98 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.502 | Plasma Protein Binding (PPB): | 90.85% |
| Volume Distribution (VD): | 0.503 | Fu: | 7.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.908 | CYP1A2-substrate: | 0.87 |
| CYP2C19-inhibitor: | 0.684 | CYP2C19-substrate: | 0.6 |
| CYP2C9-inhibitor: | 0.741 | CYP2C9-substrate: | 0.906 |
| CYP2D6-inhibitor: | 0.054 | CYP2D6-substrate: | 0.656 |
| CYP3A4-inhibitor: | 0.489 | CYP3A4-substrate: | 0.543 |
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ADMET: Excretion
| Clearance (CL): | 1.484 | Half-life (T1/2): | 0.47 |
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ADMET: Toxicity
| hERG Blockers: | 0.172 | Human Hepatotoxicity (H-HT): | 0.298 |
| Drug-inuced Liver Injury (DILI): | 0.959 | AMES Toxicity: | 0.715 |
| Rat Oral Acute Toxicity: | 0.308 | Maximum Recommended Daily Dose: | 0.06 |
| Skin Sensitization: | 0.517 | Carcinogencity: | 0.63 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.048 |
| 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 | ||
| ENC004650 |  |
0.743 | D08FTG |  |
0.453 | ||
| ENC002563 |  |
0.579 | D0E4DW |  |
0.402 | ||
| ENC003110 |  |
0.557 | D0B1FE |  |
0.390 | ||
| ENC004648 |  |
0.513 | D01PZD |  |
0.388 | ||
| ENC003111 |  |
0.453 | D06UDO |  |
0.384 | ||
| ENC002594 |  |
0.433 | D0QL3P |  |
0.373 | ||
| ENC003135 |  |
0.425 | D0QV5T |  |
0.364 | ||
| ENC004649 |  |
0.410 | D0T5WK |  |
0.364 | ||
| ENC002863 |  |
0.407 | D09LDR |  |
0.360 | ||
| ENC003221 |  |
0.404 | D07JVL |  |
0.360 | ||