NPs Basic Information
|
Name |
Solitumidine D
|
| Molecular Formula | C20H27N3O5 | |
| IUPAC Name* |
(2S)-2-amino-5-[[3-[2-(2,2-dimethylbut-3-enoylamino)phenyl]-3-oxopropyl]amino]-5-oxopentanoic acid
|
|
| SMILES |
CC(C)(C=C)C(=O)NC1=CC=CC=C1C(=O)CCNC(=O)CC[C@@H](C(=O)O)N
|
|
| InChI |
InChI=1S/C20H27N3O5/c1-4-20(2,3)19(28)23-15-8-6-5-7-13(15)16(24)11-12-22-17(25)10-9-14(21)18(26)27/h4-8,14H,1,9-12,21H2,2-3H3,(H,22,25)(H,23,28)(H,26,27)/t14-/m0/s1
|
|
| InChIKey |
DWHMGFROGDTAJR-AWEZNQCLSA-N
|
|
| Synonyms |
Solitumidine D; CHEMBL4545261
|
|
| CAS | NA | |
| PubChem CID | 155552764 | |
| ChEMBL ID | CHEMBL4545261 |
*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: | 389.4 | ALogp: | -1.0 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 139.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 28 | QED Weighted: | 0.338 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.648 | MDCK Permeability: | 0.00004590 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.025 |
| Human Intestinal Absorption (HIA): | 0.032 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.529 | Plasma Protein Binding (PPB): | 32.27% |
| Volume Distribution (VD): | 0.305 | Fu: | 67.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.052 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.15 | CYP2C9-substrate: | 0.425 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.158 |
| CYP3A4-inhibitor: | 0.061 | CYP3A4-substrate: | 0.099 |
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ADMET: Excretion
| Clearance (CL): | 2.67 | Half-life (T1/2): | 0.708 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.049 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.025 |
| Rat Oral Acute Toxicity: | 0.151 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.095 | Carcinogencity: | 0.014 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.083 |
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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 | ||
| ENC003916 |  |
0.538 | D02HFD |  |
0.351 | ||
| ENC004235 |  |
0.526 | D0J7TM |  |
0.304 | ||
| ENC004232 |  |
0.521 | D07JVS |  |
0.286 | ||
| ENC004237 |  |
0.480 | D06LYG |  |
0.280 | ||
| ENC004236 |  |
0.480 | D05QHL |  |
0.278 | ||
| ENC004234 |  |
0.431 | D0E7PQ |  |
0.277 | ||
| ENC003483 |  |
0.358 | D0R1CR |  |
0.271 | ||
| ENC005326 |  |
0.313 | D0E6OC |  |
0.268 | ||
| ENC000544 |  |
0.300 | D0X5SJ |  |
0.267 | ||
| ENC000684 |  |
0.299 | D0GY5Z |  |
0.264 | ||