3-{5-[(2e,4ar,7ar)-6-Benzoyl-2-Imino-3-Methyl-4-Oxooctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl]thiophen-3-Yl}benzonitrile
AlkaPlorer ID: AK001511
Synonym: None
IUPAC Name: 3-[5-[(4aR,7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
Structure
SMILES: CN1C(=O)[C@@H]2CN(C[C@@]2(N=C1N)C3=CC(=CS3)C4=CC=CC(=C4)C#N)C(=O)C5=CC=CC=C5
InChI: InChI=1S/C25H21N5O2S/c1-29-23(32)20-13-30(22(31)17-7-3-2-4-8-17)15-25(20,28-24(29)27)21-11-19(14-33-21)18-9-5-6-16(10-18)12-26/h2-11,14,20H,13,15H2,1H3,(H2,27,28)/t20-,25-/m0/s1
InChIKey: POOXGNGZUXTIQE-CPJSRVTESA-N
Reference
PubChem CID: 60210990
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 455.5430000000002
TPSA？: 102.78999999999999
MolLogP？: 3.040980000000002
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 | IC50 | 19.0 | nM | 10.1021/jm301039c |
| Homo sapiens | Beta-secretase 1 | Ki | 3.0 | nM | 10.1021/jm301039c |
| Homo sapiens | Beta-secretase 1 | Ratio | 6.0 | None | 10.1021/jm301039c |
| Rattus norvegicus | Rattus norvegicus | AUC | 10.93 | ng.hr.mL-1 | 10.1021/jm301039c |
| None | Unchecked | Ratio | 64.0 | None | 10.1021/jm301039c |