|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C22H14Cl2N2OS/c23-15-7-4-8-16(24)20(15)22-26-18-11-14(21(27)13-5-2-1-3-6-13)9-10-17(18)25-19(26)12-28-22/h1-11,22H,12H2
|
|
chemicalCompound:standardIn... |
VYPGAZQJNTXJSS-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Clc1cccc(Cl)c1C2SCc3nc4ccc(cc4n23)C(=O)c5ccccc5
|
|
chemicalCompound:molecularF... |
C22H14Cl2N2OS
|
|
chemicalCompound:moleculeId |
1287534
|
|
chemicalCompound:mwFreebase |
425.33
|
|
chemicalCompound:alogp |
6.628
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
60.19
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
6.806
|
|
chemicalCompound:acdLogD |
6.806
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
425.33
|
|
chemicalCompound:acdMostBpk... |
3.458
|
|
chemicalCompound:chemblId |
CHEMBL1966243
|
|
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:8234785,
activity:8249557,
activity:8299086,
activity:8314253,
activity:8400195,
activity:8420373,
activity:8477830,
activity:8506308,
activity:8519731,
activity:8576077,
activity:8596455,
activity:8677527,
activity:8723480,
activity:8768075,
activity:8770671,
activity:8804697,
activity:8852458,
activity:8903301,
activity:8923887,
activity:8966852,
activity:9066266,
activity:9071712,
activity:9094922,
activity:9097102,
activity:9183960,
activity:9232272,
activity:9287564,
activity:9356088,
activity:9359476,
activity:9366462,
activity:9439160,
activity:9450247,
activity:9517766,
activity:9687428,
activity:9701412,
activity:9711859,
activity:9791809,
activity:9862818,
activity:9891799,
activity:9921328,
activity:9963381,
activity:10024688,
activity:10040119,
activity:10080670,
activity:10152833,
activity:10172182,
activity:10212909,
activity:10249736,
activity:10272303,
activity:10326108,
activity:10368381,
activity:10397918,
activity:10438236,
activity:10493873,
activity:10591129,
activity:10617367,
activity:10671408,
activity:10700102,
activity:10720247,
activity:10793080
|
