NPs Basic Information
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Name |
2,3-Propano-2,3-dihydro-1H-pyrrolo[3,4-b]quinoline-1,9(4H)-dione
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| Molecular Formula | C14H12N2O2 | |
| IUPAC Name* |
9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraene-2,16-dione
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| SMILES |
C1CC2C3=C(C(=O)C4=CC=CC=C4N3)C(=O)N2C1
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| InChI |
InChI=1S/C14H12N2O2/c17-13-8-4-1-2-5-9(8)15-12-10-6-3-7-16(10)14(18)11(12)13/h1-2,4-5,10H,3,6-7H2,(H,15,17)
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| InChIKey |
SQGVQVNTJFVDQL-UHFFFAOYSA-N
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| Synonyms |
CHEMBL2385866; 1,2,3,11b-tetrahydroquinolactacide; 2,3-Propano-2,3-dihydro-1H-pyrrolo[3,4-b]quinoline-1,9(4H)-dione
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| CAS | NA | |
| PubChem CID | 73353435 | |
| ChEMBL ID | CHEMBL2385866 |
*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: | 240.26 | ALogp: | 1.3 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 18 | QED Weighted: | 0.769 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.879 | MDCK Permeability: | 0.00001420 |
| Pgp-inhibitor: | 0.044 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.032 |
| 30% Bioavailability (F30%): | 0.227 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.553 | Plasma Protein Binding (PPB): | 87.09% |
| Volume Distribution (VD): | 1.043 | Fu: | 6.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.985 | CYP1A2-substrate: | 0.564 |
| CYP2C19-inhibitor: | 0.546 | CYP2C19-substrate: | 0.084 |
| CYP2C9-inhibitor: | 0.649 | CYP2C9-substrate: | 0.837 |
| CYP2D6-inhibitor: | 0.787 | CYP2D6-substrate: | 0.753 |
| CYP3A4-inhibitor: | 0.26 | CYP3A4-substrate: | 0.167 |
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ADMET: Excretion
| Clearance (CL): | 2.114 | Half-life (T1/2): | 0.328 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.443 |
| Drug-inuced Liver Injury (DILI): | 0.693 | AMES Toxicity: | 0.695 |
| Rat Oral Acute Toxicity: | 0.249 | Maximum Recommended Daily Dose: | 0.722 |
| Skin Sensitization: | 0.9 | Carcinogencity: | 0.953 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.626 |
| Respiratory Toxicity: | 0.937 |
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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 | ||
| ENC004695 |  |
1.000 | D0U7GK |  |
0.364 | ||
| ENC004690 |  |
0.559 | D05MQK |  |
0.347 | ||
| ENC004689 |  |
0.559 | D0U7GP |  |
0.337 | ||
| ENC004692 |  |
0.535 | D0H4JM |  |
0.337 | ||
| ENC004687 |  |
0.535 | D01JGV |  |
0.337 | ||
| ENC002925 |  |
0.506 | D08VRO |  |
0.337 | ||
| ENC004932 |  |
0.506 | D0Q5NX |  |
0.329 | ||
| ENC002042 |  |
0.494 | D06GKN |  |
0.307 | ||
| ENC004458 |  |
0.488 | D0A3ZU |  |
0.305 | ||
| ENC000975 |  |
0.487 | D04ACW |  |
0.298 | ||