NPs Basic Information
|
Name |
dl-Alanyl-l-leucine
|
| Molecular Formula | C9H18N2O3 | |
| IUPAC Name* |
(2S)-2-(2-aminopropanoylamino)-4-methylpentanoic acid
|
|
| SMILES |
CC(C)C[C@@H](C(=O)O)NC(=O)C(C)N
|
|
| InChI |
InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6?,7-/m0/s1
|
|
| InChIKey |
RDIKFPRVLJLMER-MLWJPKLSSA-N
|
|
| Synonyms |
dl-Alanyl-l-leucine; H-DL-Ala-Leu-OH; 1638-60-4; SCHEMBL2190468; MFCD00070559; AKOS010397429; DL-Alanine-L-leucine (H-DL-Ala-DL-Leu-OH)
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|
| CAS | NA | |
| PubChem CID | 23615548 | |
| 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: | 202.25 | ALogp: | -2.8 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 92.4 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.6 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.043 | MDCK Permeability: | 0.00460772 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.049 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.688 | Plasma Protein Binding (PPB): | 5.43% |
| Volume Distribution (VD): | 0.349 | Fu: | 90.37% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.014 | CYP1A2-substrate: | 0.045 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.28 |
| CYP2D6-inhibitor: | 0.043 | CYP2D6-substrate: | 0.149 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.057 |
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ADMET: Excretion
| Clearance (CL): | 4.252 | Half-life (T1/2): | 0.848 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.116 |
| Drug-inuced Liver Injury (DILI): | 0.034 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.052 | Maximum Recommended Daily Dose: | 0.01 |
| Skin Sensitization: | 0.142 | Carcinogencity: | 0.05 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.064 |
| Respiratory Toxicity: | 0.124 |
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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 | ||
| ENC001902 |  |
0.483 | D07WXE |  |
0.521 | ||
| ENC001514 |  |
0.424 | D0RA5Q |  |
0.469 | ||
| ENC001904 |  |
0.410 | D06XGW |  |
0.364 | ||
| ENC002070 |  |
0.364 | D00WUF |  |
0.340 | ||
| ENC002873 |  |
0.362 | D01FJT |  |
0.340 | ||
| ENC000749 |  |
0.351 | D09PUL |  |
0.333 | ||
| ENC005538 |  |
0.346 | D0Z0MG |  |
0.308 | ||
| ENC001215 |  |
0.333 | D0A8CJ |  |
0.304 | ||
| ENC000141 |  |
0.326 | D00ENY |  |
0.277 | ||
| ENC000619 |  |
0.310 | D01JIA |  |
0.277 | ||