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Name |
(3R)-4-methyl-3-(phenylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
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Molecular Formula | C17H16N2O2 | |
IUPAC Name* |
(3R)-3-benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
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SMILES |
CN1[C@@H](C(=O)NC2=CC=CC=C2C1=O)CC3=CC=CC=C3
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InChI |
InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)/t15-/m1/s1
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InChIKey |
KSQNKZMAMGACTL-OAHLLOKOSA-N
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Synonyms |
cyclopeptine; (3R)-4-methyl-3-(phenylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione; ZINC13429859; 8R0
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CAS | NA | |
PubChem CID | 25767730 | |
ChEMBL ID | NA |
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: | 280.32 | ALogp: | 2.4 |
HBD: | 1 | HBA: | 2 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 49.4 | Aromatic Rings: | 3 |
Heavy Atoms: | 21 | QED Weighted: | 0.919 |
Caco-2 Permeability: | -4.55 | MDCK Permeability: | 0.00005810 |
Pgp-inhibitor: | 0.028 | Pgp-substrate: | 0.005 |
Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.006 |
30% Bioavailability (F30%): | 0.002 |
Blood-Brain-Barrier Penetration (BBB): | 0.815 | Plasma Protein Binding (PPB): | 87.01% |
Volume Distribution (VD): | 0.74 | Fu: | 13.59% |
CYP1A2-inhibitor: | 0.518 | CYP1A2-substrate: | 0.841 |
CYP2C19-inhibitor: | 0.824 | CYP2C19-substrate: | 0.769 |
CYP2C9-inhibitor: | 0.588 | CYP2C9-substrate: | 0.71 |
CYP2D6-inhibitor: | 0.099 | CYP2D6-substrate: | 0.757 |
CYP3A4-inhibitor: | 0.298 | CYP3A4-substrate: | 0.468 |
Clearance (CL): | 1.586 | Half-life (T1/2): | 0.582 |
hERG Blockers: | 0.046 | Human Hepatotoxicity (H-HT): | 0.562 |
Drug-inuced Liver Injury (DILI): | 0.946 | AMES Toxicity: | 0.075 |
Rat Oral Acute Toxicity: | 0.541 | Maximum Recommended Daily Dose: | 0.05 |
Skin Sensitization: | 0.15 | Carcinogencity: | 0.262 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.022 |
Respiratory Toxicity: | 0.052 |
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