|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2
|
|
chemicalCompound:standardIn... |
YXSLJKQTIDHPOT-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]4(C)CCc5cc(OC)c(OC)cc5C4Cc6ccc(OC)c(OC)c6)cc1OC
|
|
chemicalCompound:molecularF... |
C53H72N2O12
|
|
chemicalCompound:moleculeId |
306485
|
|
chemicalCompound:mwFreebase |
929.145
|
|
chemicalCompound:alogp |
5.81
|
|
chemicalCompound:hba |
12
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
126.44
|
|
chemicalCompound:rtb |
26
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
3
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
-0.268
|
|
chemicalCompound:acdLogD |
-0.268
|
|
chemicalCompound:fullMwt |
929.145
|
|
chemicalCompound:chemblId |
CHEMBL1360
|
|
chemicalCompound:maxPhase |
4
|
|
chemicalCompound:therapeuti... |
1
|
|
chemicalCompound:dosedIngre... |
No
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
No
|
|
chemicalCompound:parenteral |
Yes
|
|
chemicalCompound:topical |
No
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
No
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:prefName |
ATRACURIUM
|
|
chemicalCompound:chebiParen... |
|
|
chemicalCompound:firstAppro... |
1983
|
|
chemicalCompound:activity |
activity:1017676,
activity:1017677,
activity:1017678,
activity:1017679,
activity:1017680,
activity:1017681,
activity:1017682,
activity:1017683,
activity:1441291,
activity:2382115,
activity:2382127,
activity:5079576,
activity:5080117,
activity:5080159,
activity:5080372,
activity:5082449,
activity:5326364,
activity:5326365,
activity:5326366,
activity:5326367,
activity:5326368,
activity:5326369,
activity:5326370,
activity:5326371,
activity:5326372,
activity:5326373,
activity:5326374,
activity:5326375,
activity:5326376,
activity:5326377,
activity:5326378,
activity:5326379,
activity:5326380,
activity:5326381,
activity:5328750,
activity:7829121,
activity:7835201,
activity:7835202,
activity:7835203,
activity:7835204,
activity:7835205,
activity:7835206,
activity:7835207,
activity:7835208,
activity:7835209,
activity:7835210,
activity:7835211,
activity:7835212,
activity:7835213,
activity:7835214
|
