NPs Basic Information
|
Name |
fumiquinazoline J
|
| Molecular Formula | C21H16N4O2 | |
| IUPAC Name* |
1-methyl-3,13,21,23-tetrazahexacyclo[10.10.2.02,10.04,9.013,22.015,20]tetracosa-2(10),4,6,8,15,17,19,21-octaene-14,24-dione
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| SMILES |
CC12NC(=O)C(Cc3c1[nH]c1ccccc31)n1c2nc2ccccc2c1=O
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|
| InChI |
InChI=1S/C21H16N4O2/c1-21-17-13(11-6-2-4-8-14(11)22-17)10-16(18(26)24-21)25-19(27)12-7-3-5-9-15(12)23-20(21)25/h2-9,16,22H,10H2,1H3,(H,24,26)/t16-,21-/m1/s1
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| InChIKey |
JLBVVGKVADHTHK-IIBYNOLFSA-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: | 356.39 | ALogp: | 2.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.8 | Aromatic Rings: | 7 |
| Heavy Atoms: | 27 | QED Weighted: | 0.508 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.03 | MDCK Permeability: | 0.00001770 |
| Pgp-inhibitor: | 0.042 | Pgp-substrate: | 0.094 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.734 |
| 30% Bioavailability (F30%): | 0.054 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.469 | Plasma Protein Binding (PPB): | 95.04% |
| Volume Distribution (VD): | 0.553 | Fu: | 2.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.23 | CYP1A2-substrate: | 0.618 |
| CYP2C19-inhibitor: | 0.62 | CYP2C19-substrate: | 0.78 |
| CYP2C9-inhibitor: | 0.83 | CYP2C9-substrate: | 0.967 |
| CYP2D6-inhibitor: | 0.053 | CYP2D6-substrate: | 0.471 |
| CYP3A4-inhibitor: | 0.862 | CYP3A4-substrate: | 0.918 |
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ADMET: Excretion
| Clearance (CL): | 2.756 | Half-life (T1/2): | 0.565 |
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ADMET: Toxicity
| hERG Blockers: | 0.044 | Human Hepatotoxicity (H-HT): | 0.624 |
| Drug-inuced Liver Injury (DILI): | 0.976 | AMES Toxicity: | 0.088 |
| Rat Oral Acute Toxicity: | 0.925 | Maximum Recommended Daily Dose: | 0.728 |
| Skin Sensitization: | 0.153 | Carcinogencity: | 0.609 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.955 |
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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 | ||
| ENC001979 |  |
0.515 | D05MQK |  |
0.373 | ||
| ENC005478 |  |
0.515 | D0V9WF |  |
0.341 | ||
| ENC001948 |  |
0.500 | D0G9YH |  |
0.339 | ||
| ENC003601 |  |
0.467 | D02TJS |  |
0.330 | ||
| ENC004645 |  |
0.459 | D0E4DW |  |
0.317 | ||
| ENC002940 |  |
0.455 | D0B1FE |  |
0.316 | ||
| ENC004348 |  |
0.455 | D08FTG |  |
0.309 | ||
| ENC002409 |  |
0.454 | D04VKS |  |
0.309 | ||
| ENC005997 |  |
0.453 | D08VRO |  |
0.298 | ||
| ENC003272 |  |
0.441 | D0QL3P |  |
0.294 | ||