NPs Basic Information
|
Name |
fumiquinazoline G
|
| Molecular Formula | C21H18N4O2 | |
| IUPAC Name* |
4-(1H-indol-3-ylmethyl)-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
|
|
| SMILES |
CC1NC(=O)C(Cc2c[nH]c3ccccc23)n2c1nc1ccccc1c2=O
|
|
| InChI |
InChI=1S/C21H18N4O2/c1-12-19-24-17-9-5-3-7-15(17)21(27)25(19)18(20(26)23-12)10-13-11-22-16-8-4-2-6-14(13)16/h2-9,11-12,18,22H,10H2,1H3,(H,23,26)/t12-,18+/m0/s1
|
|
| InChIKey |
SUVZUTHVKIBYOH-KPZWWZAWSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 358.4 | ALogp: | 2.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.8 | Aromatic Rings: | 5 |
| Heavy Atoms: | 27 | QED Weighted: | 0.574 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.924 | MDCK Permeability: | 0.00000719 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.146 |
| 30% Bioavailability (F30%): | 0.265 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.557 | Plasma Protein Binding (PPB): | 94.28% |
| Volume Distribution (VD): | 1.359 | Fu: | 3.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.369 | CYP1A2-substrate: | 0.458 |
| CYP2C19-inhibitor: | 0.903 | CYP2C19-substrate: | 0.221 |
| CYP2C9-inhibitor: | 0.818 | CYP2C9-substrate: | 0.83 |
| CYP2D6-inhibitor: | 0.51 | CYP2D6-substrate: | 0.634 |
| CYP3A4-inhibitor: | 0.932 | CYP3A4-substrate: | 0.614 |
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ADMET: Excretion
| Clearance (CL): | 4.372 | Half-life (T1/2): | 0.281 |
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ADMET: Toxicity
| hERG Blockers: | 0.054 | Human Hepatotoxicity (H-HT): | 0.916 |
| Drug-inuced Liver Injury (DILI): | 0.924 | AMES Toxicity: | 0.312 |
| Rat Oral Acute Toxicity: | 0.651 | Maximum Recommended Daily Dose: | 0.89 |
| Skin Sensitization: | 0.097 | Carcinogencity: | 0.35 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.028 |
| Respiratory Toxicity: | 0.686 |
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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 | ||
 |
D0BV3J |  |
0.351 | ||||
|
D0G9YH |  |
0.350 | ||||
|
D02DMQ |  |
0.345 | ||||
|
D04VKS |  |
0.342 | ||||
|
D02TJS |  |
0.330 | ||||
|
D0B1FE |  |
0.330 | ||||
|
D08FTG |  |
0.323 | ||||
|
D0QV5T |  |
0.314 | ||||
|
D0E3OF |  |
0.312 | ||||
|
D05EJG |  |
0.304 | ||||