Spiroquinazoline
AlkaPlorer ID: AK016196
Synonym: None
IUPAC Name: (1R,3'aS,12R,16R)-12-methylspiro[2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene-16,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,14-trione
Structure
SMILES: C[C@@]12NC(=O)[C@@H](C[C@@]13C1=CC=CC=C1N1C(=O)CN[C@@H]13)N1C2=NC2=CC=CC=C2C1=O
InChI: InChI=1S/C23H19N5O3/c1-22-20-25-14-8-4-2-6-12(14)19(31)28(20)16(18(30)26-22)10-23(22)13-7-3-5-9-15(13)27-17(29)11-24-21(23)27/h2-9,16,21,24H,10-11H2,1H3,(H,26,30)/t16-,21+,22+,23+/m1/s1
InChIKey: SIIMITFGYHVBGG-FGSBKAERSA-N
Reference
PubChem CID: 10409484
LOTUS: LTS0084955
SuperNatural Ⅲ: SN0346297-02
NPASS: NPC106118
{NPAtlas: NPA004998
data_source: manually
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aspergillus flavipes | Aspergillus | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 413.4370000000001
TPSA？: 96.33
MolLogP？: 0.9001999999999999
Number of H-Donors: 2
Number of H-Acceptors: 6
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Neurokinin 1 receptor | Ki | 95000.0 | nM | 10.1021/np50106a005 |