NPs Basic Information
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Name |
N-[2-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,4-difluorobenzamide
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| Molecular Formula | C25H21Cl2F2N3O2 | |
| IUPAC Name* |
N-[2-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,4-difluorobenzamide
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| SMILES |
CC1=CC(=C(C=C1)N2CCCN(C2=O)CC3=CC(=C(C=C3)Cl)Cl)NC(=O)C4=C(C=C(C=C4)F)F
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| InChI |
InChI=1S/C25H21Cl2F2N3O2/c1-15-3-8-23(22(11-15)30-24(33)18-6-5-17(28)13-21(18)29)32-10-2-9-31(25(32)34)14-16-4-7-19(26)20(27)12-16/h3-8,11-13H,2,9-10,14H2,1H3,(H,30,33)
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| InChIKey |
RAUOAQWIFQIOBI-UHFFFAOYSA-N
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| Synonyms |
NA
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| CAS | NA | |
| PubChem CID | 46070527 | |
| 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: | 504.4 | ALogp: | 5.6 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 34 | QED Weighted: | 0.426 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.108 | MDCK Permeability: | 0.00001280 |
| Pgp-inhibitor: | 1 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.136 | Plasma Protein Binding (PPB): | 100.18% |
| Volume Distribution (VD): | 0.616 | Fu: | 0.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.403 | CYP1A2-substrate: | 0.861 |
| CYP2C19-inhibitor: | 0.915 | CYP2C19-substrate: | 0.143 |
| CYP2C9-inhibitor: | 0.962 | CYP2C9-substrate: | 0.818 |
| CYP2D6-inhibitor: | 0.541 | CYP2D6-substrate: | 0.883 |
| CYP3A4-inhibitor: | 0.904 | CYP3A4-substrate: | 0.76 |
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ADMET: Excretion
| Clearance (CL): | 3.344 | Half-life (T1/2): | 0.027 |
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ADMET: Toxicity
| hERG Blockers: | 0.957 | Human Hepatotoxicity (H-HT): | 0.746 |
| Drug-inuced Liver Injury (DILI): | 0.947 | AMES Toxicity: | 0.268 |
| Rat Oral Acute Toxicity: | 0.45 | Maximum Recommended Daily Dose: | 0.576 |
| Skin Sensitization: | 0.426 | Carcinogencity: | 0.167 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.076 |
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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 | ||
| ENC002601 |  |
0.258 | D03KZM |  |
0.341 | ||
| ENC001611 |  |
0.238 | D0O3OS |  |
0.324 | ||
| ENC004474 |  |
0.233 | D0O0LS |  |
0.321 | ||
| ENC003793 |  |
0.229 | D03EDQ |  |
0.318 | ||
| ENC003199 |  |
0.228 | D06PZN |  |
0.301 | ||
| ENC001406 |  |
0.228 | D07OJZ |  |
0.294 | ||
| ENC002125 |  |
0.225 | D04YMH |  |
0.293 | ||
| ENC001352 |  |
0.224 | D09GDD |  |
0.292 | ||
| ENC002561 |  |
0.223 | D0Y9EW |  |
0.290 | ||
| ENC005471 |  |
0.221 | D0J9ZR |  |
0.288 | ||