Drug Information

Drug ID:  NPD8260
Drug Name:  Cobicistat
Molecular Formula:  C40H53N7O5S2
Canonical SMILES:  OC(=N[C@@H](Cc1ccccc1)CC[C@@H](N=C(OCc1cncs1)O)Cc1ccccc1)[C@@H](N=C(N(Cc1csc(n1)C(C)C)C)O)CCN1CCOCC1
Standard InCHI:  InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1
Standard InCHIKey:  ZCIGNRJZKPOIKD-CQXVEOKZSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD8260

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
Intermediate Similarity 0.736 NPC475534
Intermediate Similarity 0.736 NPC476080
Intermediate Similarity 0.736 NPC161242
Intermediate Similarity 0.7323 NPC475330
Intermediate Similarity 0.7286 NPC25316
Intermediate Similarity 0.7286 NPC263485
Intermediate Similarity 0.7286 NPC174652
Intermediate Similarity 0.7286 NPC229160
Intermediate Similarity 0.7282 NPC476103
Intermediate Similarity 0.7198 NPC106235
Intermediate Similarity 0.7198 NPC239660
Intermediate Similarity 0.7129 NPC161143
Remote Similarity 0.6893 NPC49051
Remote Similarity 0.6884 NPC24990
Remote Similarity 0.6842 NPC329961
Remote Similarity 0.6777 NPC165538
Remote Similarity 0.6762 NPC122427
Remote Similarity 0.6667 NPC314930
Remote Similarity 0.6667 NPC214827
Remote Similarity 0.6651 NPC96016
Remote Similarity 0.6621 NPC75498
Remote Similarity 0.6591 NPC257511
Remote Similarity 0.6584 NPC475920
Remote Similarity 0.6577 NPC475024
Remote Similarity 0.6565 NPC253987
Remote Similarity 0.6514 NPC313421
Remote Similarity 0.65 NPC182507
Remote Similarity 0.6471 NPC143325
Remote Similarity 0.646 NPC75726
Remote Similarity 0.646 NPC110602
Remote Similarity 0.646 NPC31385
Remote Similarity 0.646 NPC251036
Remote Similarity 0.6459 NPC164228
Remote Similarity 0.6445 NPC313966
Remote Similarity 0.6445 NPC314254
Remote Similarity 0.6368 NPC19170
Remote Similarity 0.6346 NPC469938
Remote Similarity 0.6345 NPC475196
Remote Similarity 0.6327 NPC145178
Remote Similarity 0.6327 NPC14877
Remote Similarity 0.6327 NPC475350
Remote Similarity 0.632 NPC149014
Remote Similarity 0.6316 NPC478030
Remote Similarity 0.6309 NPC216221
Remote Similarity 0.6301 NPC315126
Remote Similarity 0.6301 NPC314774
Remote Similarity 0.6293 NPC473886
Remote Similarity 0.6287 NPC297862
Remote Similarity 0.6278 NPC193761
Remote Similarity 0.6277 NPC173344
Remote Similarity 0.6271 NPC153467
Remote Similarity 0.627 NPC39092
Remote Similarity 0.6266 NPC77022
Remote Similarity 0.6207 NPC79386
Remote Similarity 0.6206 NPC150447
Remote Similarity 0.6186 NPC15102
Remote Similarity 0.6148 NPC478029
Remote Similarity 0.6121 NPC478157
Remote Similarity 0.6116 NPC63279
Remote Similarity 0.6114 NPC478158
Remote Similarity 0.6111 NPC319751
Remote Similarity 0.6111 NPC471323
Remote Similarity 0.6106 NPC138562
Remote Similarity 0.6104 NPC324815
Remote Similarity 0.6104 NPC75634
Remote Similarity 0.6096 NPC323927
Remote Similarity 0.6094 NPC472027
Remote Similarity 0.6093 NPC163055
Remote Similarity 0.6091 NPC297642
Remote Similarity 0.6089 NPC469308
Remote Similarity 0.6087 NPC469813
Remote Similarity 0.6087 NPC78375
Remote Similarity 0.6087 NPC476446
Remote Similarity 0.6078 NPC54744
Remote Similarity 0.6076 NPC155444
Remote Similarity 0.6066 NPC478028
Remote Similarity 0.6065 NPC284678
Remote Similarity 0.6056 NPC59269
Remote Similarity 0.6056 NPC248454
Remote Similarity 0.605 NPC64216
Remote Similarity 0.605 NPC473398
Remote Similarity 0.6048 NPC477796
Remote Similarity 0.6048 NPC91895
Remote Similarity 0.6048 NPC477806
Remote Similarity 0.6048 NPC477795
Remote Similarity 0.6048 NPC477805
Remote Similarity 0.6045 NPC117244
Remote Similarity 0.6045 NPC473763
Remote Similarity 0.6043 NPC281049
Remote Similarity 0.6037 NPC280290
Remote Similarity 0.6036 NPC294693
Remote Similarity 0.6034 NPC471506
Remote Similarity 0.6027 NPC265576
Remote Similarity 0.6027 NPC239954
Remote Similarity 0.6027 NPC473640
Remote Similarity 0.6026 NPC166492
Remote Similarity 0.6026 NPC473362
Remote Similarity 0.6023 NPC314056
Remote Similarity 0.602 NPC119481
Remote Similarity 0.6017 NPC191382
Remote Similarity 0.6017 NPC56109
Remote Similarity 0.6009 NPC473757
Remote Similarity 0.6 NPC477420
Remote Similarity 0.6 NPC314957
Remote Similarity 0.6 NPC100321
Remote Similarity 0.6 NPC238945
Remote Similarity 0.6 NPC477418
Remote Similarity 0.5991 NPC198673
Remote Similarity 0.5991 NPC320968
Remote Similarity 0.5985 NPC478011
Remote Similarity 0.5985 NPC478012
Remote Similarity 0.5983 NPC476817
Remote Similarity 0.5981 NPC211997
Remote Similarity 0.5975 NPC476492
Remote Similarity 0.5967 NPC160666
Remote Similarity 0.5965 NPC475774
Remote Similarity 0.5962 NPC314176
Remote Similarity 0.5961 NPC40070
Remote Similarity 0.5957 NPC54420
Remote Similarity 0.5957 NPC470731
Remote Similarity 0.5957 NPC470732
Remote Similarity 0.5956 NPC168911
Remote Similarity 0.5955 NPC213629
Remote Similarity 0.5954 NPC478013
Remote Similarity 0.595 NPC314954
Remote Similarity 0.5949 NPC313804
Remote Similarity 0.5949 NPC315804
Remote Similarity 0.5948 NPC147810
Remote Similarity 0.5947 NPC475506
Remote Similarity 0.5945 NPC153400
Remote Similarity 0.5942 NPC92796
Remote Similarity 0.5942 NPC135141
Remote Similarity 0.5941 NPC312942
Remote Similarity 0.5941 NPC321617
Remote Similarity 0.5941 NPC327095
Remote Similarity 0.5939 NPC473376
Remote Similarity 0.5936 NPC94752
Remote Similarity 0.5935 NPC150048
Remote Similarity 0.5935 NPC134586
Remote Similarity 0.5935 NPC280852
Remote Similarity 0.5935 NPC203754
Remote Similarity 0.5929 NPC293917
Remote Similarity 0.5926 NPC249662
Remote Similarity 0.5923 NPC242923
Remote Similarity 0.5921 NPC476874
Remote Similarity 0.5921 NPC155143
Remote Similarity 0.5917 NPC40455
Remote Similarity 0.5915 NPC314603
Remote Similarity 0.5915 NPC250835
Remote Similarity 0.5913 NPC475288
Remote Similarity 0.5911 NPC285343
Remote Similarity 0.5909 NPC475258
Remote Similarity 0.5907 NPC68354
Remote Similarity 0.5905 NPC162860
Remote Similarity 0.5905 NPC477975
Remote Similarity 0.5904 NPC197881
Remote Similarity 0.5902 NPC469858
Remote Similarity 0.5897 NPC193370
Remote Similarity 0.589 NPC62510
Remote Similarity 0.5885 NPC212213
Remote Similarity 0.5885 NPC140284
Remote Similarity 0.5885 NPC75609
Remote Similarity 0.588 NPC141377
Remote Similarity 0.5878 NPC165743
Remote Similarity 0.5878 NPC89987
Remote Similarity 0.5877 NPC49217
Remote Similarity 0.5877 NPC160105
Remote Similarity 0.5876 NPC256893
Remote Similarity 0.5874 NPC477815
Remote Similarity 0.5872 NPC48938
Remote Similarity 0.5869 NPC41982
Remote Similarity 0.5862 NPC470111
Remote Similarity 0.5862 NPC66699
Remote Similarity 0.586 NPC472122
Remote Similarity 0.586 NPC24594
Remote Similarity 0.5857 NPC474217
Remote Similarity 0.5855 NPC124636
Remote Similarity 0.5854 NPC141053
Remote Similarity 0.5854 NPC216713
Remote Similarity 0.5854 NPC220852
Remote Similarity 0.5853 NPC168486
Remote Similarity 0.5853 NPC24864
Remote Similarity 0.5853 NPC222592
Remote Similarity 0.5845 NPC472294
Remote Similarity 0.5844 NPC186351
Remote Similarity 0.5842 NPC285731
Remote Similarity 0.5841 NPC477976
Remote Similarity 0.5841 NPC272483
Remote Similarity 0.5841 NPC267928
Remote Similarity 0.584 NPC477714
Remote Similarity 0.584 NPC473310
Remote Similarity 0.5837 NPC475969
Remote Similarity 0.5837 NPC469589
Remote Similarity 0.5837 NPC475859
Remote Similarity 0.5837 NPC74382
Remote Similarity 0.5837 NPC474877
Remote Similarity 0.5837 NPC206251
Remote Similarity 0.5833 NPC14325
Remote Similarity 0.5833 NPC205254
Remote Similarity 0.5833 NPC303820

Drug Structure

External Identifiers

TTD   DNCL002983; DNCL002984
DrugBank   DB09065
ChEMBL   CHEMBL2095208
IUPHAR/BPS   7535
PharmaGKB  
KEGG Drug   D09881
PubChem CID   25151504
ChEBI   72291
CAS Number  1004316-88-4

Drug Properties

Molecular Weight  775.35
ALogP  0.8885
MLogP  4.32
XLogP  10.187
HDA  12
HBD  3
Rotatable Bonds  27
TPSA  204.97
RO5 Violation  3