(4a'S,8a'R)-4'-benzoyl-2'-(2-furyl)-4a',5',6',7',8',8a'-hexahydro-4'H-spiro[cyclohexane-1,9'-[1,2,4]triazolo[5,1-b]quinazoline]
AlkaPlorer ID: AK390323
Synonym: None
IUPAC Name: [(4aS,8aR)-2-(furan-2-yl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-phenylmethanone
Structure
SMILES: O=C(C1=CC=CC=C1)N1C2=NC(C3=CC=CO3)=NN2C2(CCCCC2)[C@@H]2CCCC[C@@H]21
InChI: InChI=1S/C25H28N4O2/c30-23(18-10-3-1-4-11-18)28-20-13-6-5-12-19(20)25(15-7-2-8-16-25)29-24(28)26-22(27-29)21-14-9-17-31-21/h1,3-4,9-11,14,17,19-20H,2,5-8,12-13,15-16H2/t19-,20+/m1/s1
InChIKey: GNGZMCWWEZKXNG-UXHICEINSA-N
Reference
PubChem CID: 16015053
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 416.5250000000004
TPSA？: 64.16
MolLogP？: 5.416700000000004
Number of H-Donors: 0
Number of H-Acceptors: 5
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Mothers against decapentaplegic homolog 3 | Potency | 35481.3 | nM | None |
| Homo sapiens | Prelamin-A/C | Potency | 5011.9 | nM | None |
| Schistosoma mansoni | Thioredoxin glutathione reductase | Potency | 28183.8 | nM | None |
| None | Unchecked | Potency | 3548.1 | nM | None |