2-Fluoro-5-{5-[(2e,4ar,7ar)-2-Imino-3-Methyl-4-Oxo-6-Phenyloctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl]thiophen-2-Yl}benzonitrile
AlkaPlorer ID: AK000500
Synonym: None
IUPAC Name: 5-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-phenyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile
Structure
SMILES: CN1C(=O)[C@@H]2CN(C[C@@]2(N=C1N)C3=CC=C(S3)C4=CC(=C(C=C4)F)C#N)C5=CC=CC=C5
InChI: InChI=1S/C24H20FN5OS/c1-29-22(31)18-13-30(17-5-3-2-4-6-17)14-24(18,28-23(29)27)21-10-9-20(32-21)15-7-8-19(25)16(11-15)12-26/h2-11,18H,13-14H2,1H3,(H2,27,28)/t18-,24-/m0/s1
InChIKey: DWVJKKOFIHHAKC-UUOWRZLLSA-N
Reference
Phenotyping Reveals Targets of a Pseudo‐Natural‐Product Autophagy Inhibitor
PubChem CID: 60210991
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 445.52300000000014
TPSA？: 85.72
MolLogP？: 3.5442800000000023
Number of H-Donors: 1
Number of H-Acceptors: 6
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Beta-secretase 1 | Ki | 90.0 | nM | 10.1021/jm301039c |