NPs Basic Information
|
Name |
Aniquinazoline D
|
| Molecular Formula | C24H22N4O4 | |
| IUPAC Name* |
(1S,10S,13R,15S)-1-hydroxy-13-(4-oxoquinazolin-3-yl)-10-propan-2-yl-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione
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| SMILES |
CC(C)[C@H]1C(=O)N2[C@@H]3N1C(=O)[C@@H](C[C@@]3(C4=CC=CC=C42)O)N5C=NC6=CC=CC=C6C5=O
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| InChI |
InChI=1S/C24H22N4O4/c1-13(2)19-22(31)27-17-10-6-4-8-15(17)24(32)11-18(21(30)28(19)23(24)27)26-12-25-16-9-5-3-7-14(16)20(26)29/h3-10,12-13,18-19,23,32H,11H2,1-2H3/t18-,19+,23-,24+/m1/s1
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| InChIKey |
NBKVRNRJWWLJKF-LZFFWASXSA-N
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| Synonyms |
Aniquinazoline D
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|
| CAS | NA | |
| PubChem CID | 139585106 | |
| 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: | 430.5 | ALogp: | 1.7 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.5 | Aromatic Rings: | 6 |
| Heavy Atoms: | 32 | QED Weighted: | 0.674 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.171 | MDCK Permeability: | 0.00005090 |
| Pgp-inhibitor: | 0.233 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.7 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.142 | Plasma Protein Binding (PPB): | 83.61% |
| Volume Distribution (VD): | 0.994 | Fu: | 19.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.017 | CYP1A2-substrate: | 0.168 |
| CYP2C19-inhibitor: | 0.214 | CYP2C19-substrate: | 0.811 |
| CYP2C9-inhibitor: | 0.367 | CYP2C9-substrate: | 0.878 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.103 |
| CYP3A4-inhibitor: | 0.684 | CYP3A4-substrate: | 0.936 |
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ADMET: Excretion
| Clearance (CL): | 5.938 | Half-life (T1/2): | 0.12 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.935 |
| Drug-inuced Liver Injury (DILI): | 0.994 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.469 | Maximum Recommended Daily Dose: | 0.559 |
| Skin Sensitization: | 0.853 | Carcinogencity: | 0.041 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.839 |
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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 | ||
| ENC002357 |  |
0.842 | D0QV5T |  |
0.293 | ||
| ENC002868 |  |
0.616 | D0B1FE |  |
0.292 | ||
| ENC000977 |  |
0.600 | D0DV3O |  |
0.292 | ||
| ENC001948 |  |
0.578 | D0E3OF |  |
0.292 | ||
| ENC004162 |  |
0.500 | D07VHR |  |
0.289 | ||
| ENC003203 |  |
0.492 | D08FTG |  |
0.287 | ||
| ENC002127 |  |
0.452 | D0QL3P |  |
0.286 | ||
| ENC002409 |  |
0.445 | D0J6WW |  |
0.284 | ||
| ENC003601 |  |
0.436 | D0G9YH |  |
0.278 | ||
| ENC003764 |  |
0.422 | D0V9WF |  |
0.276 | ||