|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C39H42ClN3O19S/c1-16(44)53-14-27-30(55-18(3)46)32(57-20(5)48)34(59-22(7)50)37(61-27)43-36(52)26(13-41)29(24-9-11-25(40)12-10-24)42-39(43)63-38-35(60-23(8)51)33(58-21(6)49)31(56-19(4)47)28(62-38)15-54-17(2)45/h9-12,27-28,30-35,37-38H,14-15H2,1-8H3
|
|
chemicalCompound:standardIn... |
KLVUXXXCQCXMDT-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CC(=O)OCC1OC(SC2=NC(=C(C#N)C(=O)N2C3OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C3OC(=O)C)c4ccc(Cl)cc4)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
|
|
chemicalCompound:molecularF... |
C39H42ClN3O19S
|
|
chemicalCompound:moleculeId |
1309090
|
|
chemicalCompound:mwFreebase |
924.277
|
|
chemicalCompound:alogp |
1.634
|
|
chemicalCompound:hba |
22
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
310.62
|
|
chemicalCompound:rtb |
22
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
2
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
4.115
|
|
chemicalCompound:acdLogD |
4.115
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
924.277
|
|
chemicalCompound:chemblId |
CHEMBL1987799
|
|
chemicalCompound:maxPhase |
0
|
|
chemicalCompound:therapeuti... |
0
|
|
chemicalCompound:dosedIngre... |
No
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
No
|
|
chemicalCompound:parenteral |
No
|
|
chemicalCompound:topical |
No
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
No
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:activity |
activity:8242360,
activity:8265396,
activity:8274870,
activity:8284998,
activity:8334918,
activity:8354384,
activity:8360769,
activity:8392935,
activity:8393682,
activity:8430052,
activity:8435158,
activity:8455582,
activity:8475316,
activity:8501143,
activity:8540169,
activity:8545965,
activity:8552739,
activity:8560054,
activity:8626676,
activity:8687645,
activity:8692414,
activity:8716310,
activity:8721307,
activity:8736713,
activity:8739257,
activity:8742792,
activity:8829732,
activity:8835461,
activity:8840705,
activity:8842552,
activity:8887139,
activity:8892313,
activity:8924869,
activity:8939068,
activity:8950703,
activity:8951590,
activity:8996628,
activity:9006361,
activity:9047927,
activity:9050751,
activity:9129705,
activity:9132463,
activity:9138924,
activity:9171967,
activity:9218851,
activity:9224059,
activity:9252327,
activity:9264596,
activity:9271797,
activity:9280444,
activity:9325199,
activity:9328683,
activity:9344370,
activity:9405939,
activity:9409658,
activity:9485161,
activity:9488552,
activity:9557934,
activity:9564115,
activity:9567132,
activity:9657976,
activity:9659586,
activity:9708961,
activity:9745162,
activity:9747064,
activity:9794521,
activity:9829973,
activity:9831518
|
