NPs Basic Information
|
Name |
Glioclatine
|
| Molecular Formula | C23H20N4O2S2 | |
| IUPAC Name* |
(1S,3S,11R,14S)-3-(1H-indol-3-yl)-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
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| SMILES |
C[C@]12C(=O)N3[C@@H]4[C@](C[C@@]3(C(=O)N1C)SS2)(C5=CC=CC=C5N4)C6=CNC7=CC=CC=C76
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| InChI |
InChI=1S/C23H20N4O2S2/c1-21-19(28)27-18-22(14-8-4-6-10-17(14)25-18,12-23(27,31-30-21)20(29)26(21)2)15-11-24-16-9-5-3-7-13(15)16/h3-11,18,24-25H,12H2,1-2H3/t18-,21+,22-,23+/m1/s1
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| InChIKey |
CQRSARRFRQOYOG-MSYGRNIXSA-N
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| Synonyms |
Glioclatine; SCHEMBL20796224
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|
| CAS | NA | |
| PubChem CID | 137549040 | |
| 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: | 448.6 | ALogp: | 3.4 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 119.0 | Aromatic Rings: | 8 |
| Heavy Atoms: | 31 | QED Weighted: | 0.54 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.957 | MDCK Permeability: | 0.00001340 |
| Pgp-inhibitor: | 0.793 | Pgp-substrate: | 0.108 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.446 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.855 | Plasma Protein Binding (PPB): | 93.93% |
| Volume Distribution (VD): | 1.017 | Fu: | 4.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.065 | CYP1A2-substrate: | 0.482 |
| CYP2C19-inhibitor: | 0.98 | CYP2C19-substrate: | 0.937 |
| CYP2C9-inhibitor: | 0.98 | CYP2C9-substrate: | 0.876 |
| CYP2D6-inhibitor: | 0.874 | CYP2D6-substrate: | 0.126 |
| CYP3A4-inhibitor: | 0.975 | CYP3A4-substrate: | 0.971 |
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ADMET: Excretion
| Clearance (CL): | 9.723 | Half-life (T1/2): | 0.106 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.554 |
| Drug-inuced Liver Injury (DILI): | 0.987 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.874 | Maximum Recommended Daily Dose: | 0.833 |
| Skin Sensitization: | 0.875 | Carcinogencity: | 0.286 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.018 |
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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 | ||
| ENC003992 |  |
0.619 | D0V3ZA |  |
0.293 | ||
| ENC002358 |  |
0.609 | D01TSI |  |
0.293 | ||
| ENC001500 |  |
0.511 | D08FTG |  |
0.290 | ||
| ENC004848 |  |
0.493 | D0E4DW |  |
0.286 | ||
| ENC003455 |  |
0.435 | D02DMQ |  |
0.285 | ||
| ENC003176 |  |
0.428 | D0B1FE |  |
0.283 | ||
| ENC002642 |  |
0.424 | D0BV3J |  |
0.279 | ||
| ENC006112 |  |
0.421 | D0V9WF |  |
0.278 | ||
| ENC003382 |  |
0.419 | D09NNH |  |
0.276 | ||
| ENC003747 |  |
0.417 | D0SP3D |  |
0.276 | ||