Drug Information

Drug ID:  NPD7929
Drug Name:  Isavuconazonium
Molecular Formula:  C35H35F2N8O5S
Canonical SMILES:  CNCC(=O)OCc1cccnc1N(C(=O)OC([n+]1cnn(c1)C[C@](c1cc(F)ccc1F)([C@H](c1scc(n1)c1ccc(cc1)C#N)C)O)C)C
Standard InCHI:  InChI=1S/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/t22-,23?,35+/m0/s1
Standard InCHIKey:  RSWOJTICKMKTER-QXLBVTBOSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7929

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.6838 NPC39092
Remote Similarity 0.6702 NPC314056
Remote Similarity 0.6691 NPC478030
Remote Similarity 0.6655 NPC478012
Remote Similarity 0.6655 NPC478011
Remote Similarity 0.6632 NPC478013
Remote Similarity 0.6632 NPC314176
Remote Similarity 0.6585 NPC150447
Remote Similarity 0.6581 NPC63279
Remote Similarity 0.6566 NPC477633
Remote Similarity 0.6557 NPC297642
Remote Similarity 0.6503 NPC41982
Remote Similarity 0.6502 NPC314882
Remote Similarity 0.6451 NPC313966
Remote Similarity 0.6451 NPC314254
Remote Similarity 0.6449 NPC28945
Remote Similarity 0.6434 NPC315822
Remote Similarity 0.6434 NPC193761
Remote Similarity 0.6423 NPC89987
Remote Similarity 0.6415 NPC478157
Remote Similarity 0.6411 NPC478006
Remote Similarity 0.6408 NPC153400
Remote Similarity 0.6407 NPC130570
Remote Similarity 0.6407 NPC64216
Remote Similarity 0.6402 NPC110602
Remote Similarity 0.6402 NPC31385
Remote Similarity 0.6402 NPC75726
Remote Similarity 0.6392 NPC315467
Remote Similarity 0.639 NPC285343
Remote Similarity 0.6384 NPC19170
Remote Similarity 0.6384 NPC125597
Remote Similarity 0.6377 NPC54744
Remote Similarity 0.637 NPC253987
Remote Similarity 0.637 NPC478010
Remote Similarity 0.637 NPC478009
Remote Similarity 0.6367 NPC478029
Remote Similarity 0.6364 NPC165743
Remote Similarity 0.635 NPC69843
Remote Similarity 0.6341 NPC220852
Remote Similarity 0.6327 NPC475859
Remote Similarity 0.6327 NPC475969
Remote Similarity 0.6327 NPC474877
Remote Similarity 0.6318 NPC321939
Remote Similarity 0.6314 NPC297862
Remote Similarity 0.6306 NPC79386
Remote Similarity 0.6299 NPC171393
Remote Similarity 0.6299 NPC295452
Remote Similarity 0.6296 NPC477634
Remote Similarity 0.6295 NPC478028
Remote Similarity 0.6291 NPC470730
Remote Similarity 0.6291 NPC477175
Remote Similarity 0.6291 NPC477176
Remote Similarity 0.6291 NPC470729
Remote Similarity 0.6288 NPC478158
Remote Similarity 0.6283 NPC281049
Remote Similarity 0.6278 NPC75634
Remote Similarity 0.6278 NPC471603
Remote Similarity 0.6273 NPC473317
Remote Similarity 0.6268 NPC314774
Remote Similarity 0.6268 NPC477177
Remote Similarity 0.6268 NPC315126
Remote Similarity 0.6241 NPC319232
Remote Similarity 0.6241 NPC24370
Remote Similarity 0.6224 NPC477630
Remote Similarity 0.6224 NPC477635
Remote Similarity 0.6221 NPC143325
Remote Similarity 0.6212 NPC323927
Remote Similarity 0.6198 NPC473376
Remote Similarity 0.6182 NPC153467
Remote Similarity 0.618 NPC242923
Remote Similarity 0.618 NPC320968
Remote Similarity 0.6165 NPC323752
Remote Similarity 0.6159 NPC323244
Remote Similarity 0.6154 NPC324815
Remote Similarity 0.6148 NPC36405
Remote Similarity 0.6145 NPC469308
Remote Similarity 0.6136 NPC314930
Remote Similarity 0.6136 NPC214827
Remote Similarity 0.613 NPC74619
Remote Similarity 0.6129 NPC328924
Remote Similarity 0.6119 NPC477418
Remote Similarity 0.6119 NPC477420
Remote Similarity 0.6115 NPC326363
Remote Similarity 0.6115 NPC116622
Remote Similarity 0.6111 NPC315411
Remote Similarity 0.6101 NPC107160
Remote Similarity 0.6095 NPC474896
Remote Similarity 0.6093 NPC21461
Remote Similarity 0.6093 NPC160666
Remote Similarity 0.6092 NPC473640
Remote Similarity 0.609 NPC243850
Remote Similarity 0.6085 NPC325976
Remote Similarity 0.6084 NPC475506
Remote Similarity 0.6081 NPC242872
Remote Similarity 0.6081 NPC263117
Remote Similarity 0.6081 NPC125181
Remote Similarity 0.6073 NPC31097
Remote Similarity 0.6073 NPC155444
Remote Similarity 0.6071 NPC475196
Remote Similarity 0.607 NPC329961
Remote Similarity 0.6067 NPC475024
Remote Similarity 0.6061 NPC155143
Remote Similarity 0.6061 NPC476874
Remote Similarity 0.6058 NPC272174
Remote Similarity 0.6045 NPC162860
Remote Similarity 0.6042 NPC15801
Remote Similarity 0.6037 NPC251036
Remote Similarity 0.6034 NPC14812
Remote Similarity 0.6031 NPC102008
Remote Similarity 0.603 NPC54420
Remote Similarity 0.6029 NPC470731
Remote Similarity 0.6029 NPC470732
Remote Similarity 0.6022 NPC250178
Remote Similarity 0.6022 NPC33949
Remote Similarity 0.6022 NPC56109
Remote Similarity 0.6022 NPC191382
Remote Similarity 0.6019 NPC315061
Remote Similarity 0.6015 NPC282247
Remote Similarity 0.6014 NPC327095
Remote Similarity 0.6014 NPC312942
Remote Similarity 0.6008 NPC100321
Remote Similarity 0.6008 NPC313421
Remote Similarity 0.6008 NPC293917
Remote Similarity 0.6008 NPC122427
Remote Similarity 0.6007 NPC238945
Remote Similarity 0.6 NPC54981
Remote Similarity 0.6 NPC182507
Remote Similarity 0.6 NPC82370
Remote Similarity 0.5993 NPC476817
Remote Similarity 0.5993 NPC40455
Remote Similarity 0.5979 NPC315893
Remote Similarity 0.5979 NPC313587
Remote Similarity 0.5979 NPC316110
Remote Similarity 0.5977 NPC475774
Remote Similarity 0.597 NPC171317
Remote Similarity 0.597 NPC239954
Remote Similarity 0.5969 NPC472289
Remote Similarity 0.5969 NPC213629
Remote Similarity 0.5964 NPC313804
Remote Similarity 0.5964 NPC315804
Remote Similarity 0.5962 NPC165538
Remote Similarity 0.5956 NPC317752
Remote Similarity 0.5939 NPC198673
Remote Similarity 0.5938 NPC316756
Remote Similarity 0.5936 NPC180504
Remote Similarity 0.5935 NPC229893
Remote Similarity 0.5933 NPC277350
Remote Similarity 0.5929 NPC476491
Remote Similarity 0.5926 NPC14877
Remote Similarity 0.5926 NPC145178
Remote Similarity 0.5926 NPC107077
Remote Similarity 0.5926 NPC475350
Remote Similarity 0.5926 NPC223791
Remote Similarity 0.5922 NPC315062
Remote Similarity 0.5919 NPC318299
Remote Similarity 0.5916 NPC106235
Remote Similarity 0.5916 NPC239660
Remote Similarity 0.5915 NPC316411
Remote Similarity 0.5914 NPC280290
Remote Similarity 0.5914 NPC474196
Remote Similarity 0.5912 NPC170114
Remote Similarity 0.5909 NPC212213
Remote Similarity 0.5909 NPC168911
Remote Similarity 0.5907 NPC321708
Remote Similarity 0.5906 NPC75609
Remote Similarity 0.5906 NPC308906
Remote Similarity 0.5906 NPC140284
Remote Similarity 0.5893 NPC103687
Remote Similarity 0.5893 NPC132631
Remote Similarity 0.5891 NPC472285
Remote Similarity 0.5891 NPC94752
Remote Similarity 0.5891 NPC477114
Remote Similarity 0.5889 NPC71238
Remote Similarity 0.5882 NPC477107
Remote Similarity 0.5882 NPC477108
Remote Similarity 0.5882 NPC477109
Remote Similarity 0.588 NPC141053
Remote Similarity 0.5878 NPC63109
Remote Similarity 0.5877 NPC470900
Remote Similarity 0.5876 NPC470549
Remote Similarity 0.5873 NPC216507
Remote Similarity 0.5872 NPC186351
Remote Similarity 0.5871 NPC197881
Remote Similarity 0.5871 NPC272483
Remote Similarity 0.5866 NPC267853
Remote Similarity 0.5863 NPC472789
Remote Similarity 0.5862 NPC117244
Remote Similarity 0.5862 NPC473763
Remote Similarity 0.5861 NPC118940
Remote Similarity 0.5857 NPC313884
Remote Similarity 0.5857 NPC98371
Remote Similarity 0.5856 NPC115282
Remote Similarity 0.5855 NPC62995
Remote Similarity 0.5855 NPC472027
Remote Similarity 0.5851 NPC314954
Remote Similarity 0.585 NPC469938
Remote Similarity 0.5848 NPC17487
Remote Similarity 0.5848 NPC201831
Remote Similarity 0.5846 NPC123839
Remote Similarity 0.5845 NPC244897

Drug Structure

External Identifiers

TTD  
DrugBank   DB06636
ChEMBL   CHEMBL1183349
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D10643
PubChem CID  
ChEBI   85978
CAS Number  742049-41-8

Drug Properties

Molecular Weight  717.24
ALogP  -0.554
MLogP  3.55
XLogP  5.164
HDA  12
HBD  2
Rotatable Bonds  23
TPSA  187.61
RO5 Violation  3