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Name |
Preechinulin
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Molecular Formula | C19H23N3O2 | |
IUPAC Name* |
(3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
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SMILES |
C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=C(NC3=CC=CC=C32)C(C)(C)C=C
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InChI |
InChI=1S/C19H23N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-9,11,15,21H,1,10H2,2-4H3,(H,20,24)(H,22,23)/t11-,15-/m0/s1
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InChIKey |
LVPZJIGICMPWFH-NHYWBVRUSA-N
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Synonyms |
preechinulin; NFA24NXF2J; 21008-43-5; 2,5-Piperazinedione, 3-((2-(1,1-dimethyl-2-propen-1-yl)-1H-indol-3-yl)methyl)-6-methyl-, (3S,6S)-; 2,5-Piperazinedione, 3-((2-(1,1-dimethyl-2-propenyl)-1H-indol-3-yl)methyl)-6-methyl-, (3S-cis)-; UNII-NFA24NXF2J; CHEMBL249258; cyclo-L-2-tert-DMA-Trp-L-Ala; CHEBI:193003; ZINC1560625; NCGC00386110-01; Q27284843; NCGC00386110-01_C19H23N3O2_(3S,6S)-3-Methyl-6-{[2-(2-methyl-3-buten-2-yl)-1H-indol-3-yl]methyl}-2,5-piperazinedione
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CAS | 21008-43-5 | |
PubChem CID | 44445554 | |
ChEMBL ID | CHEMBL249258 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 325.4 | ALogp: | 3.2 |
HBD: | 3 | HBA: | 2 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 74.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 24 | QED Weighted: | 0.756 |
Caco-2 Permeability: | -4.894 | MDCK Permeability: | 0.00001590 |
Pgp-inhibitor: | 0.659 | Pgp-substrate: | 0.016 |
Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.009 |
30% Bioavailability (F30%): | 0.014 |
Blood-Brain-Barrier Penetration (BBB): | 0.95 | Plasma Protein Binding (PPB): | 84.76% |
Volume Distribution (VD): | 0.786 | Fu: | 11.05% |
CYP1A2-inhibitor: | 0.126 | CYP1A2-substrate: | 0.318 |
CYP2C19-inhibitor: | 0.424 | CYP2C19-substrate: | 0.127 |
CYP2C9-inhibitor: | 0.192 | CYP2C9-substrate: | 0.635 |
CYP2D6-inhibitor: | 0.081 | CYP2D6-substrate: | 0.595 |
CYP3A4-inhibitor: | 0.851 | CYP3A4-substrate: | 0.355 |
Clearance (CL): | 1.63 | Half-life (T1/2): | 0.393 |
hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.201 |
Drug-inuced Liver Injury (DILI): | 0.268 | AMES Toxicity: | 0.023 |
Rat Oral Acute Toxicity: | 0.933 | Maximum Recommended Daily Dose: | 0.235 |
Skin Sensitization: | 0.095 | Carcinogencity: | 0.058 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
Respiratory Toxicity: | 0.97 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004439 | 0.696 | D0W7WC | 0.263 | ||||
ENC002068 | 0.667 | D0E3SH | 0.259 | ||||
ENC004933 | 0.655 | D01PZD | 0.258 | ||||
ENC000981 | 0.655 | D05EPM | 0.256 | ||||
ENC002069 | 0.648 | D05MQK | 0.250 | ||||
ENC001957 | 0.610 | D0H5MB | 0.250 | ||||
ENC005569 | 0.610 | D01JGV | 0.248 | ||||
ENC002895 | 0.552 | D0U7GP | 0.248 | ||||
ENC004926 | 0.516 | D03GET | 0.244 | ||||
ENC004927 | 0.505 | D0Y7RW | 0.242 |