Drug Information

Drug ID:  NPD6500
Drug Name:  Sonidegib Phosphate
Molecular Formula:  C26H26F3N3O3.2H3O4P
Canonical SMILES:  OP(=O)(O)O.OP(=O)(O)O.C[C@@H]1O[C@H](C)CN(C1)c1ccc(cn1)N=C(c1cccc(c1C)c1ccc(cc1)OC(F)(F)F)O
Standard InCHI:  InChI=1S/C26H26F3N3O3.2H3O4P/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29;2*1-5(2,3)4/h4-13,16-17H,14-15H2,1-3H3,(H,31,33);2*(H3,1,2,3,4)/t16-,17+;;
Standard InCHIKey:  RWIVSVMMGFFZIJ-VWDRLOGHSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6500

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 0.7689 NPC329708
Intermediate Similarity 0.7689 NPC47059
Intermediate Similarity 0.7689 NPC264166
Intermediate Similarity 0.7689 NPC274291
Intermediate Similarity 0.7689 NPC165349
Intermediate Similarity 0.7689 NPC118832
Intermediate Similarity 0.7536 NPC476578
Intermediate Similarity 0.7536 NPC4071
Intermediate Similarity 0.7536 NPC476582
Intermediate Similarity 0.7523 NPC202605
Intermediate Similarity 0.7523 NPC112206
Intermediate Similarity 0.7477 NPC242923
Intermediate Similarity 0.7476 NPC473053
Intermediate Similarity 0.7443 NPC471603
Intermediate Similarity 0.7442 NPC476581
Intermediate Similarity 0.7442 NPC16452
Intermediate Similarity 0.7442 NPC36229
Intermediate Similarity 0.7416 NPC195268
Intermediate Similarity 0.7416 NPC133140
Intermediate Similarity 0.7399 NPC213530
Intermediate Similarity 0.7399 NPC193267
Intermediate Similarity 0.7352 NPC290689
Intermediate Similarity 0.7339 NPC30540
Intermediate Similarity 0.7317 NPC219963
Intermediate Similarity 0.7306 NPC469589
Intermediate Similarity 0.7302 NPC31930
Intermediate Similarity 0.7294 NPC313189
Intermediate Similarity 0.7281 NPC103687
Intermediate Similarity 0.7281 NPC132631
Intermediate Similarity 0.7277 NPC267928
Intermediate Similarity 0.7273 NPC167860
Intermediate Similarity 0.7273 NPC123976
Intermediate Similarity 0.7253 NPC295228
Intermediate Similarity 0.7235 NPC475774
Intermediate Similarity 0.7233 NPC161887
Intermediate Similarity 0.7233 NPC266551
Intermediate Similarity 0.7217 NPC289786
Intermediate Similarity 0.7209 NPC287437
Intermediate Similarity 0.7207 NPC202768
Intermediate Similarity 0.7207 NPC296482
Intermediate Similarity 0.7207 NPC53069
Intermediate Similarity 0.7202 NPC470500
Intermediate Similarity 0.7196 NPC224928
Intermediate Similarity 0.7176 NPC477019
Intermediate Similarity 0.7169 NPC472111
Intermediate Similarity 0.7168 NPC308906
Intermediate Similarity 0.7155 NPC160666
Intermediate Similarity 0.7137 NPC472066
Intermediate Similarity 0.7137 NPC472031
Intermediate Similarity 0.7137 NPC472067
Intermediate Similarity 0.7136 NPC135549
Intermediate Similarity 0.713 NPC2497
Intermediate Similarity 0.7122 NPC150048
Intermediate Similarity 0.7122 NPC203754
Intermediate Similarity 0.7117 NPC470020
Intermediate Similarity 0.7114 NPC471178
Intermediate Similarity 0.7107 NPC56271
Intermediate Similarity 0.7104 NPC287208
Intermediate Similarity 0.71 NPC471177
Intermediate Similarity 0.71 NPC124542
Intermediate Similarity 0.71 NPC59779
Intermediate Similarity 0.7098 NPC469592
Intermediate Similarity 0.7098 NPC471080
Intermediate Similarity 0.7097 NPC19872
Intermediate Similarity 0.7094 NPC96584
Intermediate Similarity 0.7094 NPC255800
Intermediate Similarity 0.7091 NPC470164
Intermediate Similarity 0.7091 NPC323345
Intermediate Similarity 0.7089 NPC141915
Intermediate Similarity 0.7089 NPC114335
Intermediate Similarity 0.7089 NPC280964
Intermediate Similarity 0.7082 NPC201508
Intermediate Similarity 0.7078 NPC245816
Intermediate Similarity 0.7078 NPC476138
Intermediate Similarity 0.7074 NPC122463
Intermediate Similarity 0.7072 NPC174758
Intermediate Similarity 0.7064 NPC232727
Intermediate Similarity 0.7061 NPC174049
Intermediate Similarity 0.7059 NPC14651
Intermediate Similarity 0.7059 NPC121658
Intermediate Similarity 0.7056 NPC226202
Intermediate Similarity 0.7054 NPC472068
Intermediate Similarity 0.7054 NPC96405
Intermediate Similarity 0.7054 NPC251160
Intermediate Similarity 0.7054 NPC171409
Intermediate Similarity 0.7051 NPC469554
Intermediate Similarity 0.7045 NPC285558
Intermediate Similarity 0.7018 NPC234197
Intermediate Similarity 0.7015 NPC177404
Intermediate Similarity 0.701 NPC476518
Intermediate Similarity 0.7009 NPC324149
Intermediate Similarity 0.7 NPC477795
Intermediate Similarity 0.7 NPC477806
Intermediate Similarity 0.7 NPC477796
Intermediate Similarity 0.7 NPC477805
Intermediate Similarity 0.7 NPC216612
Remote Similarity 0.6996 NPC314954
Remote Similarity 0.6995 NPC3715
Remote Similarity 0.6986 NPC470474
Remote Similarity 0.6978 NPC26679
Remote Similarity 0.6974 NPC473822
Remote Similarity 0.6974 NPC173080
Remote Similarity 0.6974 NPC469594
Remote Similarity 0.6974 NPC204446
Remote Similarity 0.6968 NPC137929
Remote Similarity 0.6968 NPC164374
Remote Similarity 0.6967 NPC20249
Remote Similarity 0.6964 NPC5145
Remote Similarity 0.696 NPC470799
Remote Similarity 0.696 NPC8022
Remote Similarity 0.6951 NPC477111
Remote Similarity 0.6951 NPC82548
Remote Similarity 0.6947 NPC149471
Remote Similarity 0.6947 NPC271215
Remote Similarity 0.6944 NPC280638
Remote Similarity 0.6943 NPC17565
Remote Similarity 0.6941 NPC176538
Remote Similarity 0.6933 NPC208284
Remote Similarity 0.6927 NPC239954
Remote Similarity 0.6926 NPC280272
Remote Similarity 0.6923 NPC223427
Remote Similarity 0.6917 NPC99891
Remote Similarity 0.691 NPC470018
Remote Similarity 0.6908 NPC312872
Remote Similarity 0.6907 NPC101543
Remote Similarity 0.6907 NPC49547
Remote Similarity 0.6905 NPC144114
Remote Similarity 0.6901 NPC208522
Remote Similarity 0.6901 NPC254762
Remote Similarity 0.6898 NPC329541
Remote Similarity 0.6898 NPC198673
Remote Similarity 0.6897 NPC65277
Remote Similarity 0.6889 NPC11464
Remote Similarity 0.6889 NPC188420
Remote Similarity 0.6886 NPC274982
Remote Similarity 0.688 NPC74575
Remote Similarity 0.6875 NPC471614
Remote Similarity 0.6875 NPC470931
Remote Similarity 0.6875 NPC475910
Remote Similarity 0.6872 NPC476287
Remote Similarity 0.6872 NPC266931
Remote Similarity 0.6869 NPC472289
Remote Similarity 0.6866 NPC26850
Remote Similarity 0.686 NPC111624
Remote Similarity 0.6853 NPC118121
Remote Similarity 0.6849 NPC212213
Remote Similarity 0.6849 NPC168911
Remote Similarity 0.6844 NPC174672
Remote Similarity 0.6844 NPC185782
Remote Similarity 0.6831 NPC472434
Remote Similarity 0.6828 NPC264176
Remote Similarity 0.6826 NPC23614
Remote Similarity 0.6826 NPC100079
Remote Similarity 0.6824 NPC130570
Remote Similarity 0.682 NPC307963
Remote Similarity 0.6816 NPC475070
Remote Similarity 0.6814 NPC473057
Remote Similarity 0.6814 NPC97367
Remote Similarity 0.6812 NPC477110
Remote Similarity 0.681 NPC310118
Remote Similarity 0.681 NPC60621
Remote Similarity 0.6806 NPC469390
Remote Similarity 0.6798 NPC236668
Remote Similarity 0.6798 NPC162530
Remote Similarity 0.6798 NPC25899
Remote Similarity 0.6795 NPC125597
Remote Similarity 0.6787 NPC315957
Remote Similarity 0.6786 NPC477113
Remote Similarity 0.678 NPC476997
Remote Similarity 0.6771 NPC469440
Remote Similarity 0.6771 NPC53144
Remote Similarity 0.6769 NPC235076
Remote Similarity 0.6769 NPC146976
Remote Similarity 0.6767 NPC132642
Remote Similarity 0.6762 NPC283152
Remote Similarity 0.6761 NPC284678
Remote Similarity 0.6758 NPC251090
Remote Similarity 0.6752 NPC322482
Remote Similarity 0.6751 NPC476998
Remote Similarity 0.6751 NPC476996
Remote Similarity 0.6742 NPC476167
Remote Similarity 0.6737 NPC110151
Remote Similarity 0.6736 NPC141053
Remote Similarity 0.6728 NPC92111
Remote Similarity 0.6726 NPC476465
Remote Similarity 0.6724 NPC46451
Remote Similarity 0.6724 NPC250178
Remote Similarity 0.6721 NPC75179
Remote Similarity 0.6716 NPC26872
Remote Similarity 0.6713 NPC110741
Remote Similarity 0.671 NPC476041
Remote Similarity 0.671 NPC304926
Remote Similarity 0.671 NPC473513
Remote Similarity 0.6709 NPC476994
Remote Similarity 0.6709 NPC470501
Remote Similarity 0.6709 NPC210434
Remote Similarity 0.6708 NPC81175
Remote Similarity 0.6707 NPC471891
Remote Similarity 0.6706 NPC315467
Remote Similarity 0.6697 NPC192315

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  485.19
ALogP  2.529
MLogP  3.33
XLogP  7.904
HDA  5
HBD  1
Rotatable Bonds  13
TPSA  67.18
RO5 Violation  1