|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C29H28N6S3/c1-32(2)19-12-20-38-28-31-26-24(25(30)33(28)21-13-6-3-7-14-21)27(36)35(23-17-10-5-11-18-23)29(37)34(26)22-15-8-4-9-16-22/h3-11,13-18,30H,12,19-20H2,1-2H3
|
|
chemicalCompound:standardIn... |
YJQVXHUAHNHGNJ-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CN(C)CCCSC1=NC2=C(C(=N)N1c3ccccc3)C(=S)N(C(=S)N2c4ccccc4)c5ccccc5
|
|
chemicalCompound:molecularF... |
C29H28N6S3
|
|
chemicalCompound:moleculeId |
1286294
|
|
chemicalCompound:mwFreebase |
556.768
|
|
chemicalCompound:alogp |
8.472
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
138.65
|
|
chemicalCompound:rtb |
8
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
2
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
4.31
|
|
chemicalCompound:acdLogD |
2.332
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
556.768
|
|
chemicalCompound:acdMostBpk... |
9.36
|
|
chemicalCompound:chemblId |
CHEMBL1965003
|
|
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:8252219,
activity:8276118,
activity:8325919,
activity:8345413,
activity:8384901,
activity:8451054,
activity:8466472,
activity:8531176,
activity:8551081,
activity:8598636,
activity:8627696,
activity:8712553,
activity:8727814,
activity:8730332,
activity:8825098,
activity:8831678,
activity:8883346,
activity:8930108,
activity:8969403,
activity:8997584,
activity:9039096,
activity:9123618,
activity:9130157,
activity:9215060,
activity:9243507,
activity:9263033,
activity:9316325,
activity:9319822,
activity:9397125,
activity:9469377,
activity:9480565,
activity:9562928,
activity:9649526,
activity:9736356,
activity:9738207,
activity:9821524,
activity:9847751,
activity:9889177,
activity:9919346,
activity:9951877,
activity:9998066,
activity:10009408,
activity:10110847,
activity:10126219,
activity:10132332,
activity:10205692,
activity:10243548,
activity:10282615,
activity:10315464,
activity:10394456,
activity:10399566,
activity:10444685,
activity:10520185,
activity:10552520,
activity:10628279,
activity:10647528,
activity:10680536,
activity:10735149,
activity:10753592
|
