PEN-866

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 56DL1J49LR

Structure
InChI Key QTPZAEAYDWMVJO-GGCSAXROSA-N
Smile CCc1c2c(nc3ccc(OC(=O)N4CCC(CCn5ccc6cc(-n7c(-c8cc(C(C)C)c(O)cc8O)n[nH]c7=O)ccc65)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChI
InChI=1S/C49H49N7O9/c1-5-31-33-20-30(8-9-38(33)50-43-35(31)24-55-40(43)22-37-36(45(55)59)25-64-46(60)49(37,63)6-2)65-48(62)54-16-12-27(13-17-54)11-15-53-18-14-28-19-29(7-10-39(28)53)56-44(51-52-47(56)61)34-21-32(26(3)4)41(57)23-42(34)58/h7-10,14,18-23,26-27,57-58,63H,5-6,11-13,15-17,24-25H2,1-4H3,(H,52,61)/t49-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H49N7O9
Molecular Weight 879.97
AlogP 6.97
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 207.03
Molecular species NEUTRAL
Aromatic Rings 7.0
Heavy Atoms 65.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4297475
DrugBank DB16186
FDA SRS 56DL1J49LR
SureChEMBL SCHEMBL15522240
CONTENTS