|
Name |
brevianamide N
|
Molecular Formula | C18H13N3O3 | |
IUPAC Name* |
(4S)-4-benzyl-4H-pyrazino[2,1-b]quinazoline-1,3,6-trione
|
|
SMILES |
C1=CC=C(C=C1)C[C@H]2C(=O)NC(=O)C3=NC4=CC=CC=C4C(=O)N23
|
|
InChI |
InChI=1S/C18H13N3O3/c22-16-14(10-11-6-2-1-3-7-11)21-15(17(23)20-16)19-13-9-5-4-8-12(13)18(21)24/h1-9,14H,10H2,(H,20,22,23)/t14-/m0/s1
|
|
InChIKey |
IVNCZNABHAOMIB-AWEZNQCLSA-N
|
|
Synonyms |
brevianamide N; (4S)-4-benzyl-4H-pyrazino[2,1-b]quinazoline-1,3,6-trione
|
|
CAS | NA | |
PubChem CID | 71596601 | |
ChEMBL ID | NA |
Chemical Classification: |
|
|
---|
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 |
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 |
Molecular Weight: | 319.3 | ALogp: | 2.2 |
HBD: | 1 | HBA: | 4 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 78.8 | Aromatic Rings: | 4 |
Heavy Atoms: | 24 | QED Weighted: | 0.732 |
Caco-2 Permeability: | -4.801 | MDCK Permeability: | 0.00003240 |
Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.004 |
Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.009 |
30% Bioavailability (F30%): | 0.001 |
Blood-Brain-Barrier Penetration (BBB): | 0.052 | Plasma Protein Binding (PPB): | 97.04% |
Volume Distribution (VD): | 0.362 | Fu: | 1.59% |
CYP1A2-inhibitor: | 0.786 | CYP1A2-substrate: | 0.127 |
CYP2C19-inhibitor: | 0.537 | CYP2C19-substrate: | 0.062 |
CYP2C9-inhibitor: | 0.717 | CYP2C9-substrate: | 0.323 |
CYP2D6-inhibitor: | 0.346 | CYP2D6-substrate: | 0.192 |
CYP3A4-inhibitor: | 0.26 | CYP3A4-substrate: | 0.483 |
Clearance (CL): | 8.815 | Half-life (T1/2): | 0.845 |
hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.386 |
Drug-inuced Liver Injury (DILI): | 0.972 | AMES Toxicity: | 0.149 |
Rat Oral Acute Toxicity: | 0.043 | Maximum Recommended Daily Dose: | 0.213 |
Skin Sensitization: | 0.067 | Carcinogencity: | 0.923 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.097 |
Respiratory Toxicity: | 0.189 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004646 | 0.759 | D0B1FE | 0.398 | ||||
ENC004606 | 0.759 | D08FTG | 0.388 | ||||
ENC004605 | 0.759 | D0E4DW | 0.363 | ||||
ENC004647 | 0.759 | D0QV5T | 0.358 | ||||
ENC003272 | 0.704 | D0E3OF | 0.354 | ||||
ENC004267 | 0.640 | D0G1VX | 0.349 | ||||
ENC004645 | 0.613 | D07VHR | 0.337 | ||||
ENC004348 | 0.606 | D0J5YC | 0.337 | ||||
ENC004608 | 0.574 | D0G9YH | 0.330 | ||||
ENC004607 | 0.574 | D06FZX | 0.330 |