NPs Basic Information
|
Name |
5'-Methylamino-5'-deoxyadenosine
|
| Molecular Formula | C11H16N6O3 | |
| IUPAC Name* |
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(methylaminomethyl)oxolane-3,4-diol
|
|
| SMILES |
CNC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
|
|
| InChI |
InChI=1S/C11H16N6O3/c1-13-2-5-7(18)8(19)11(20-5)17-4-16-6-9(12)14-3-15-10(6)17/h3-5,7-8,11,13,18-19H,2H2,1H3,(H2,12,14,15)/t5-,7-,8-,11-/m1/s1
|
|
| InChIKey |
VACNCXTZSADXOB-IOSLPCCCSA-N
|
|
| Synonyms |
CHEMBL557087; 5'-Methylamino-5'-deoxyadenosine; 5'-deoxy-5'-methylamino-adenosine
|
|
| CAS | NA | |
| PubChem CID | 45273176 | |
| ChEMBL ID | CHEMBL557087 |
*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: | 280.28 | ALogp: | -0.8 |
| HBD: | 4 | HBA: | 8 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 131.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.552 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.883 | MDCK Permeability: | 0.00000245 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.973 |
| Human Intestinal Absorption (HIA): | 0.967 | 20% Bioavailability (F20%): | 0.971 |
| 30% Bioavailability (F30%): | 0.951 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.629 | Plasma Protein Binding (PPB): | 18.34% |
| Volume Distribution (VD): | 0.717 | Fu: | 85.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.149 |
| CYP2C19-inhibitor: | 0.056 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.103 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.121 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.082 |
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ADMET: Excretion
| Clearance (CL): | 3.964 | Half-life (T1/2): | 0.889 |
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ADMET: Toxicity
| hERG Blockers: | 0.073 | Human Hepatotoxicity (H-HT): | 0.897 |
| Drug-inuced Liver Injury (DILI): | 0.968 | AMES Toxicity: | 0.26 |
| Rat Oral Acute Toxicity: | 0.406 | Maximum Recommended Daily Dose: | 0.651 |
| Skin Sensitization: | 0.658 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.919 |
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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 | ||
| ENC000635 |  |
0.787 | D0NI0C |  |
0.787 | ||
| ENC000126 |  |
0.325 | D06IAR |  |
0.787 | ||
| ENC001032 |  |
0.321 | D06ACW |  |
0.676 | ||
| ENC005790 |  |
0.255 | D0U3YU |  |
0.605 | ||
| ENC005365 |  |
0.253 | D0F2XQ |  |
0.542 | ||
| ENC000011 |  |
0.250 | D01BYB |  |
0.527 | ||
| ENC001067 |  |
0.234 | D0B8UJ |  |
0.500 | ||
| ENC004076 |  |
0.233 | D0XE1C |  |
0.473 | ||
| ENC005772 |  |
0.231 | D0R5RR |  |
0.442 | ||
| ENC001625 |  |
0.216 | D09FAZ |  |
0.437 | ||