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BRA

Summary
Name:9-[4-(n,n-dimethylamino)phenylamino]-3,6-bis(3-pyrrolidinopropionamido) acridine
Synonyms:N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide)
Formula:C35 H43 N7 O2
Formal charge:0
Formula weight:593.762 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide)
OpenEye OEToolkits1.5.0N-[9-[(4-dimethylaminophenyl)amino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-yl-propanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(Nc5cc4nc2cc(NC(=O)CCN1CCCC1)ccc2c(Nc3ccc(N(C)C)cc3)c4cc5)CCN6CCCC6
SMILES_CANONICALCACTVS3.341CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc5cc(NC(=O)CCN6CCCC6)ccc25)cc1
SMILESCACTVS3.341CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc5cc(NC(=O)CCN6CCCC6)ccc25)cc1
SMILES_CANONICALOpenEye OEToolkits1.5.0CN(C)c1ccc(cc1)Nc2c3ccc(cc3nc4c2ccc(c4)NC(=O)CCN5CCCC5)NC(=O)CCN6CCCC6
SMILESOpenEye OEToolkits1.5.0CN(C)c1ccc(cc1)Nc2c3ccc(cc3nc4c2ccc(c4)NC(=O)CCN5CCCC5)NC(=O)CCN6CCCC6
InChIInChI1.03InChI=1S/C35H43N7O2/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39)
InChIKeyInChI1.03RKPYSYRMIXRZJT-UHFFFAOYSA-N

223532

数据于2024-08-07公开中

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