|
Name |
(3S,8aS)-3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione
|
Molecular Formula | C11H18N2O2 | |
IUPAC Name* |
(3S,8aS)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
|
|
SMILES |
CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1
|
|
InChI |
InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m0/s1
|
|
InChIKey |
SZJNCZMRZAUNQT-IUCAKERBSA-N
|
|
Synonyms |
Cyclo(-Leu-Pro); 2873-36-1; Gancidin W; (3S,8aS)-3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione; cyclo(Leu-Pro); Cyclo-L-leu-L-pro; Cyclo(L-leucyl-L-prolyl); Cyclo(L-prolyl-L-leucyl); cyclo(L-leu-L-pro); L-Leucyl-L-proline lactam; L-cyclo(Leu-pro); L-cyclo(Leucyloprolyl); L,L-Cyclo(leucylprolyl); Maculosin 6; Cyclo(leucyl-prolyl); Cyclo(L-Pro-L-Leu); KQV8MY059B; Cyclo(leucylprolyl); cyclo-(L-Pro-L-Leu); Cyclo(-L-Leu-L-Pro); Cyclo(L-Leu-L-Pro-); CHEMBL508326; SCHEMBL2037800; DTXSID40905040; CHEBI:133094; BDBM163709; ZINC4023243; Cyclo L-Pro-L-Leu (Fr. 1-6); MFCD00237617; AKOS024463311; AS-40794; CS-0065365; EN300-28258032; J-017224; (3S,8aS)-3-(2-methylpropyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione; (3S,8aS)-3-isobutyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione; Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(2-methylpropyl)-, (3S,8aS)-; rac-(3R,8aR)-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione
|
|
CAS | 2873-36-1 | |
PubChem CID | 7074739 | |
ChEMBL ID | CHEMBL508326 |
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: | 210.27 | ALogp: | 1.1 |
HBD: | 1 | HBA: | 2 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 49.4 | Aromatic Rings: | 2 |
Heavy Atoms: | 15 | QED Weighted: | 0.736 |
Caco-2 Permeability: | -4.581 | MDCK Permeability: | 0.00002450 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.006 |
Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.002 |
30% Bioavailability (F30%): | 0.003 |
Blood-Brain-Barrier Penetration (BBB): | 0.849 | Plasma Protein Binding (PPB): | 16.10% |
Volume Distribution (VD): | 0.722 | Fu: | 71.26% |
CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.152 |
CYP2C19-inhibitor: | 0.104 | CYP2C19-substrate: | 0.716 |
CYP2C9-inhibitor: | 0.046 | CYP2C9-substrate: | 0.868 |
CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.281 |
CYP3A4-inhibitor: | 0.049 | CYP3A4-substrate: | 0.257 |
Clearance (CL): | 7.012 | Half-life (T1/2): | 0.677 |
hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.749 |
Drug-inuced Liver Injury (DILI): | 0.233 | AMES Toxicity: | 0.015 |
Rat Oral Acute Toxicity: | 0.397 | Maximum Recommended Daily Dose: | 0.051 |
Skin Sensitization: | 0.169 | Carcinogencity: | 0.044 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.026 |
Respiratory Toxicity: | 0.043 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000834 | 1.000 | D09PJX | 0.250 | ||||
ENC005848 | 1.000 | D0I0EG | 0.238 | ||||
ENC005974 | 1.000 | D06YFA | 0.231 | ||||
ENC005708 | 1.000 | D0R2KF | 0.227 | ||||
ENC001901 | 0.681 | D02IIW | 0.224 | ||||
ENC005207 | 0.681 | D0Q5NX | 0.221 | ||||
ENC005409 | 0.681 | D0E1XL | 0.217 | ||||
ENC005973 | 0.681 | D0S8LV | 0.212 | ||||
ENC000820 | 0.681 | D0P7VJ | 0.211 | ||||
ENC004972 | 0.640 | D0N4EC | 0.210 |