EXEPORFINIUM

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: R41ECT47G6

Structure
InChI Key KZTXNPVFWHWJSH-OPFFBBNOSA-N
Smile C[N+](C)(C)CCCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1
InChI
InChI=1S/C44H50N6O2/c1-49(2,3)25-7-27-51-37-17-9-31(10-18-37)43-39-21-13-33(45-39)29-35-15-23-41(47-35)44(42-24-16-36(48-42)30-34-14-22-40(43)46-34)32-11-19-38(20-12-32)52-28-8-26-50(4,5)6/h9-24,29-30,45,48H,7-8,25-28H2,1-6H3/q+2/b33-29-,34-30-,35-29-,36-30-,43-39-,43-40-,44-41-,44-42-

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H50N6O2+2
Molecular Weight 694.92
AlogP 8.94
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 75.82
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 52.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL3824393
FDA SRS R41ECT47G6
PubChem 9918583
SureChEMBL SCHEMBL585997
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