NPs Basic Information
|
Name |
(3R)-4-methyl-3-(phenylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
|
| Molecular Formula | C17H16N2O2 | |
| IUPAC Name* |
(3R)-3-benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
|
|
| SMILES |
CN1[C@@H](C(=O)NC2=CC=CC=C2C1=O)CC3=CC=CC=C3
|
|
| InChI |
InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)/t15-/m1/s1
|
|
| InChIKey |
KSQNKZMAMGACTL-OAHLLOKOSA-N
|
|
| Synonyms |
cyclopeptine; (3R)-4-methyl-3-(phenylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione; ZINC13429859; 8R0
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|
| CAS | NA | |
| PubChem CID | 25767730 | |
| 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: | 280.32 | ALogp: | 2.4 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.919 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.55 | MDCK Permeability: | 0.00005810 |
| Pgp-inhibitor: | 0.028 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.815 | Plasma Protein Binding (PPB): | 87.01% |
| Volume Distribution (VD): | 0.74 | Fu: | 13.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.518 | CYP1A2-substrate: | 0.841 |
| CYP2C19-inhibitor: | 0.824 | CYP2C19-substrate: | 0.769 |
| CYP2C9-inhibitor: | 0.588 | CYP2C9-substrate: | 0.71 |
| CYP2D6-inhibitor: | 0.099 | CYP2D6-substrate: | 0.757 |
| CYP3A4-inhibitor: | 0.298 | CYP3A4-substrate: | 0.468 |
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ADMET: Excretion
| Clearance (CL): | 1.586 | Half-life (T1/2): | 0.582 |
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ADMET: Toxicity
| hERG Blockers: | 0.046 | Human Hepatotoxicity (H-HT): | 0.562 |
| Drug-inuced Liver Injury (DILI): | 0.946 | AMES Toxicity: | 0.075 |
| Rat Oral Acute Toxicity: | 0.541 | Maximum Recommended Daily Dose: | 0.05 |
| Skin Sensitization: | 0.15 | Carcinogencity: | 0.262 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.022 |
| Respiratory Toxicity: | 0.052 |
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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 | ||
| ENC004648 |  |
0.686 | D08FTG |  |
0.473 | ||
| ENC004892 |  |
0.579 | D0E4DW |  |
0.402 | ||
| ENC003110 |  |
0.577 | D06UDO |  |
0.400 | ||
| ENC002940 |  |
0.554 | D09LDR |  |
0.393 | ||
| ENC003593 |  |
0.524 | D0G1VX |  |
0.390 | ||
| ENC004606 |  |
0.522 | D0B1FE |  |
0.390 | ||
| ENC004605 |  |
0.522 | D0P3JU |  |
0.386 | ||
| ENC004647 |  |
0.522 | D07VHR |  |
0.385 | ||
| ENC004646 |  |
0.522 | D0QL3P |  |
0.373 | ||
| ENC003272 |  |
0.518 | D0KS6W |  |
0.369 | ||