Drug Information

Drug ID:  NPD7148
Drug Name:  
Molecular Formula:  C28H45NO5S
Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCC(CC2O)N)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
Standard InCHI:  InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18?,20?,21?,22-,24+,25+,26-,27+,28+/m1/s1
Standard InCHIKey:  KPVIXBKIJXZQJX-IJUBVZAWSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7148

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 0.6942 NPC98765
Remote Similarity 0.6846 NPC475340
Remote Similarity 0.6718 NPC35037
Remote Similarity 0.6694 NPC128698
Remote Similarity 0.6694 NPC239768
Remote Similarity 0.656 NPC233256
Remote Similarity 0.656 NPC195841
Remote Similarity 0.6364 NPC469599
Remote Similarity 0.6349 NPC119329
Remote Similarity 0.6284 NPC193753
Remote Similarity 0.6284 NPC160222
Remote Similarity 0.626 NPC124358
Remote Similarity 0.625 NPC154101
Remote Similarity 0.625 NPC476756
Remote Similarity 0.625 NPC244982
Remote Similarity 0.6241 NPC201359
Remote Similarity 0.624 NPC224720
Remote Similarity 0.624 NPC476223
Remote Similarity 0.624 NPC474327
Remote Similarity 0.624 NPC476240
Remote Similarity 0.623 NPC98639
Remote Similarity 0.622 NPC29705
Remote Similarity 0.622 NPC235889
Remote Similarity 0.6212 NPC106479
Remote Similarity 0.6198 NPC294263
Remote Similarity 0.619 NPC136289
Remote Similarity 0.619 NPC15396
Remote Similarity 0.6179 NPC200054
Remote Similarity 0.6179 NPC29410
Remote Similarity 0.6172 NPC181265
Remote Similarity 0.6167 NPC319021
Remote Similarity 0.616 NPC476274
Remote Similarity 0.616 NPC218383
Remote Similarity 0.6154 NPC329738
Remote Similarity 0.6154 NPC241927
Remote Similarity 0.6154 NPC258543
Remote Similarity 0.6148 NPC303863
Remote Similarity 0.6142 NPC140723
Remote Similarity 0.6142 NPC264048
Remote Similarity 0.6134 NPC255176
Remote Similarity 0.6129 NPC107243
Remote Similarity 0.6129 NPC57416
Remote Similarity 0.6116 NPC250753
Remote Similarity 0.6111 NPC81530
Remote Similarity 0.6098 NPC174117
Remote Similarity 0.6094 NPC310586
Remote Similarity 0.6094 NPC255309
Remote Similarity 0.6087 NPC223330
Remote Similarity 0.6087 NPC209318
Remote Similarity 0.6084 NPC139585
Remote Similarity 0.6083 NPC135005
Remote Similarity 0.608 NPC38471
Remote Similarity 0.608 NPC477854
Remote Similarity 0.608 NPC28864
Remote Similarity 0.608 NPC162459
Remote Similarity 0.608 NPC471038
Remote Similarity 0.608 NPC98837
Remote Similarity 0.608 NPC20479
Remote Similarity 0.608 NPC38296
Remote Similarity 0.6077 NPC469844
Remote Similarity 0.6074 NPC201968
Remote Similarity 0.6066 NPC224060
Remote Similarity 0.6066 NPC244356
Remote Similarity 0.6063 NPC473928
Remote Similarity 0.6063 NPC477054
Remote Similarity 0.6061 NPC118860
Remote Similarity 0.6061 NPC214797
Remote Similarity 0.6061 NPC231589
Remote Similarity 0.605 NPC167877
Remote Similarity 0.6048 NPC104568
Remote Similarity 0.6048 NPC13949
Remote Similarity 0.6047 NPC278628
Remote Similarity 0.6047 NPC231530
Remote Similarity 0.6047 NPC96377
Remote Similarity 0.6045 NPC470540
Remote Similarity 0.6045 NPC50694
Remote Similarity 0.6032 NPC266955
Remote Similarity 0.6032 NPC293866
Remote Similarity 0.6032 NPC477521
Remote Similarity 0.6017 NPC474971
Remote Similarity 0.6016 NPC87927
Remote Similarity 0.6016 NPC236390
Remote Similarity 0.6016 NPC470310
Remote Similarity 0.6015 NPC71348
Remote Similarity 0.6015 NPC170487
Remote Similarity 0.6 NPC294480
Remote Similarity 0.6 NPC164999
Remote Similarity 0.6 NPC475294
Remote Similarity 0.6 NPC59530
Remote Similarity 0.6 NPC56413
Remote Similarity 0.6 NPC475894
Remote Similarity 0.6 NPC23680
Remote Similarity 0.6 NPC10864
Remote Similarity 0.6 NPC474719
Remote Similarity 0.5985 NPC197428
Remote Similarity 0.5984 NPC253886
Remote Similarity 0.5984 NPC477051
Remote Similarity 0.5984 NPC252614
Remote Similarity 0.5984 NPC52899
Remote Similarity 0.5984 NPC121218
Remote Similarity 0.5984 NPC46848
Remote Similarity 0.5984 NPC289148
Remote Similarity 0.5984 NPC163963
Remote Similarity 0.5984 NPC477052
Remote Similarity 0.5984 NPC160506
Remote Similarity 0.5984 NPC477053
Remote Similarity 0.5984 NPC115899
Remote Similarity 0.5983 NPC471037
Remote Similarity 0.5983 NPC245866
Remote Similarity 0.5968 NPC210214
Remote Similarity 0.5968 NPC317586
Remote Similarity 0.5968 NPC470016
Remote Similarity 0.5966 NPC70661
Remote Similarity 0.5966 NPC185638
Remote Similarity 0.5966 NPC155011
Remote Similarity 0.5966 NPC471042
Remote Similarity 0.5954 NPC211224
Remote Similarity 0.5954 NPC94529
Remote Similarity 0.5952 NPC89099
Remote Similarity 0.5952 NPC474793
Remote Similarity 0.5952 NPC474724
Remote Similarity 0.5952 NPC114274
Remote Similarity 0.5952 NPC26270
Remote Similarity 0.5951 NPC473040
Remote Similarity 0.595 NPC474570
Remote Similarity 0.595 NPC128496
Remote Similarity 0.595 NPC54689
Remote Similarity 0.5948 NPC232625
Remote Similarity 0.594 NPC34977
Remote Similarity 0.594 NPC246399
Remote Similarity 0.594 NPC79238
Remote Similarity 0.5938 NPC286519
Remote Similarity 0.5938 NPC304832
Remote Similarity 0.5938 NPC170615
Remote Similarity 0.5938 NPC32577
Remote Similarity 0.5938 NPC114540
Remote Similarity 0.5938 NPC214946
Remote Similarity 0.5938 NPC204450
Remote Similarity 0.5938 NPC476755
Remote Similarity 0.5938 NPC76866
Remote Similarity 0.5938 NPC56498
Remote Similarity 0.5938 NPC195290
Remote Similarity 0.5938 NPC275990
Remote Similarity 0.5938 NPC246736
Remote Similarity 0.5938 NPC155332
Remote Similarity 0.5938 NPC473163
Remote Similarity 0.5938 NPC148628
Remote Similarity 0.5938 NPC88203
Remote Similarity 0.5935 NPC206810
Remote Similarity 0.5935 NPC152897
Remote Similarity 0.5935 NPC470375
Remote Similarity 0.5935 NPC79117
Remote Similarity 0.5935 NPC470224
Remote Similarity 0.5935 NPC470254
Remote Similarity 0.5935 NPC66429
Remote Similarity 0.5935 NPC141497
Remote Similarity 0.5935 NPC170220
Remote Similarity 0.5935 NPC25750
Remote Similarity 0.5935 NPC107674
Remote Similarity 0.5935 NPC470376
Remote Similarity 0.5935 NPC147272
Remote Similarity 0.5929 NPC476601
Remote Similarity 0.5923 NPC265127
Remote Similarity 0.5923 NPC37600
Remote Similarity 0.5923 NPC196528
Remote Similarity 0.592 NPC329910
Remote Similarity 0.592 NPC477853
Remote Similarity 0.592 NPC125622
Remote Similarity 0.592 NPC471039
Remote Similarity 0.592 NPC42042
Remote Similarity 0.592 NPC471153
Remote Similarity 0.592 NPC256227
Remote Similarity 0.592 NPC328371
Remote Similarity 0.5917 NPC128644
Remote Similarity 0.5917 NPC312215
Remote Similarity 0.5917 NPC134197
Remote Similarity 0.5917 NPC33768
Remote Similarity 0.5917 NPC96496
Remote Similarity 0.5915 NPC96010
Remote Similarity 0.5915 NPC317654
Remote Similarity 0.5909 NPC41405
Remote Similarity 0.5909 NPC473994
Remote Similarity 0.5909 NPC218602
Remote Similarity 0.5906 NPC267921
Remote Similarity 0.5906 NPC205899
Remote Similarity 0.5906 NPC287676
Remote Similarity 0.5906 NPC167974
Remote Similarity 0.5902 NPC471896
Remote Similarity 0.5902 NPC46281
Remote Similarity 0.5896 NPC100267
Remote Similarity 0.5896 NPC475524
Remote Similarity 0.5896 NPC76660
Remote Similarity 0.5896 NPC276995
Remote Similarity 0.5891 NPC221421
Remote Similarity 0.5891 NPC277074
Remote Similarity 0.5891 NPC122811
Remote Similarity 0.5891 NPC209298
Remote Similarity 0.5891 NPC474775
Remote Similarity 0.5887 NPC272635
Remote Similarity 0.5887 NPC166906

Drug Structure

External Identifiers

TTD   DIB006515
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   52918381
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  507.30
ALogP  -1.2708
MLogP  3.77
XLogP  3.512
HDA  6
HBD  3
Rotatable Bonds  13
TPSA  135.15
RO5 Violation  0