Drug Information

Drug ID:  NPD5170
Drug Name:  UK-51656
Molecular Formula:  C22H28ClN3O6
Canonical SMILES:  CCOC(=O)C1=C(COCCNCC(=N)O)NC(=C(C1c1ccccc1Cl)C(=O)OC)C
Standard InCHI:  InChI=1S/C22H28ClN3O6/c1-4-32-22(29)20-16(12-31-10-9-25-11-17(24)27)26-13(2)18(21(28)30-3)19(20)14-7-5-6-8-15(14)23/h5-8,19,25-26H,4,9-12H2,1-3H3,(H2,24,27)
Standard InCHIKey:  FAKQIHAUXYAVJI-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5170

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 0.7143 NPC36836
Intermediate Similarity 0.7143 NPC63370
Remote Similarity 0.673 NPC190945
Remote Similarity 0.6714 NPC313981
Remote Similarity 0.6712 NPC80150
Remote Similarity 0.6622 NPC160493
Remote Similarity 0.662 NPC474584
Remote Similarity 0.6597 NPC197470
Remote Similarity 0.6575 NPC310467
Remote Similarity 0.6507 NPC169328
Remote Similarity 0.6503 NPC273814
Remote Similarity 0.649 NPC472165
Remote Similarity 0.6486 NPC190663
Remote Similarity 0.6479 NPC319579
Remote Similarity 0.6479 NPC323007
Remote Similarity 0.6467 NPC35996
Remote Similarity 0.6456 NPC77992
Remote Similarity 0.6454 NPC182549
Remote Similarity 0.6454 NPC114741
Remote Similarity 0.6452 NPC246079
Remote Similarity 0.6447 NPC477937
Remote Similarity 0.6429 NPC327481
Remote Similarity 0.6382 NPC4974
Remote Similarity 0.638 NPC135121
Remote Similarity 0.6376 NPC476183
Remote Similarity 0.6357 NPC67043
Remote Similarity 0.6351 NPC314992
Remote Similarity 0.6335 NPC57976
Remote Similarity 0.6333 NPC476184
Remote Similarity 0.6333 NPC476281
Remote Similarity 0.6331 NPC164859
Remote Similarity 0.6329 NPC470441
Remote Similarity 0.6323 NPC69496
Remote Similarity 0.6319 NPC329011
Remote Similarity 0.6306 NPC233910
Remote Similarity 0.6306 NPC245836
Remote Similarity 0.6301 NPC471318
Remote Similarity 0.629 NPC328763
Remote Similarity 0.6287 NPC473341
Remote Similarity 0.6282 NPC473247
Remote Similarity 0.6275 NPC474479
Remote Similarity 0.6267 NPC475827
Remote Similarity 0.6267 NPC474223
Remote Similarity 0.6267 NPC280827
Remote Similarity 0.6267 NPC243059
Remote Similarity 0.6258 NPC201244
Remote Similarity 0.6258 NPC103605
Remote Similarity 0.6258 NPC477217
Remote Similarity 0.6258 NPC81092
Remote Similarity 0.625 NPC476278
Remote Similarity 0.6242 NPC237420
Remote Similarity 0.6226 NPC314835
Remote Similarity 0.6216 NPC2265
Remote Similarity 0.6211 NPC319645
Remote Similarity 0.6209 NPC476241
Remote Similarity 0.6209 NPC476260
Remote Similarity 0.6207 NPC474689
Remote Similarity 0.619 NPC33742
Remote Similarity 0.619 NPC472761
Remote Similarity 0.6173 NPC469426
Remote Similarity 0.6173 NPC469427
Remote Similarity 0.6169 NPC476125
Remote Similarity 0.6169 NPC474847
Remote Similarity 0.6169 NPC476179
Remote Similarity 0.6168 NPC7817
Remote Similarity 0.6168 NPC475168
Remote Similarity 0.6163 NPC114806
Remote Similarity 0.6159 NPC478015
Remote Similarity 0.6159 NPC478014
Remote Similarity 0.6159 NPC475804
Remote Similarity 0.6159 NPC478016
Remote Similarity 0.6159 NPC474222
Remote Similarity 0.6158 NPC323662
Remote Similarity 0.6154 NPC470902
Remote Similarity 0.6154 NPC20485
Remote Similarity 0.6149 NPC132636
Remote Similarity 0.6144 NPC474254
Remote Similarity 0.6144 NPC474159
Remote Similarity 0.6144 NPC477163
Remote Similarity 0.6139 NPC246913
Remote Similarity 0.6135 NPC161069
Remote Similarity 0.6133 NPC64340
Remote Similarity 0.6118 NPC71684
Remote Similarity 0.6115 NPC12730
Remote Similarity 0.6111 NPC186669
Remote Similarity 0.6105 NPC24617
Remote Similarity 0.609 NPC199738
Remote Similarity 0.609 NPC210950
Remote Similarity 0.6087 NPC122493
Remote Similarity 0.6087 NPC293628
Remote Similarity 0.6087 NPC324569
Remote Similarity 0.6087 NPC10781
Remote Similarity 0.6084 NPC477251
Remote Similarity 0.6081 NPC113099
Remote Similarity 0.6078 NPC213126
Remote Similarity 0.6078 NPC84281
Remote Similarity 0.6078 NPC317474
Remote Similarity 0.6078 NPC291027
Remote Similarity 0.6078 NPC169485
Remote Similarity 0.6074 NPC263493
Remote Similarity 0.6074 NPC269398
Remote Similarity 0.6069 NPC158854
Remote Similarity 0.6053 NPC45777
Remote Similarity 0.6053 NPC477061
Remote Similarity 0.6051 NPC311753
Remote Similarity 0.6051 NPC296712
Remote Similarity 0.6049 NPC477557
Remote Similarity 0.6043 NPC179411
Remote Similarity 0.6037 NPC139326
Remote Similarity 0.6037 NPC91953
Remote Similarity 0.6036 NPC300443
Remote Similarity 0.6036 NPC470274
Remote Similarity 0.6034 NPC474058
Remote Similarity 0.6033 NPC97584
Remote Similarity 0.6024 NPC314114
Remote Similarity 0.6023 NPC469903
Remote Similarity 0.6014 NPC153053
Remote Similarity 0.6013 NPC325651
Remote Similarity 0.6012 NPC239762
Remote Similarity 0.6012 NPC163392
Remote Similarity 0.6012 NPC123241
Remote Similarity 0.6012 NPC2501
Remote Similarity 0.6 NPC122590
Remote Similarity 0.6 NPC470392
Remote Similarity 0.6 NPC77294
Remote Similarity 0.6 NPC477462
Remote Similarity 0.6 NPC314223
Remote Similarity 0.6 NPC475691
Remote Similarity 0.6 NPC476978
Remote Similarity 0.6 NPC40178
Remote Similarity 0.6 NPC222466
Remote Similarity 0.5989 NPC209463
Remote Similarity 0.5989 NPC99043
Remote Similarity 0.5989 NPC218594
Remote Similarity 0.5988 NPC127741
Remote Similarity 0.5988 NPC138775
Remote Similarity 0.5987 NPC204784
Remote Similarity 0.5987 NPC105114
Remote Similarity 0.5987 NPC152850
Remote Similarity 0.5987 NPC89923
Remote Similarity 0.5987 NPC239990
Remote Similarity 0.5987 NPC71933
Remote Similarity 0.5986 NPC275410
Remote Similarity 0.5986 NPC82899
Remote Similarity 0.5986 NPC270699
Remote Similarity 0.5978 NPC159963
Remote Similarity 0.5976 NPC197921
Remote Similarity 0.5974 NPC26285
Remote Similarity 0.5973 NPC210092
Remote Similarity 0.5973 NPC306740
Remote Similarity 0.5973 NPC472164
Remote Similarity 0.5972 NPC191215
Remote Similarity 0.5972 NPC274089
Remote Similarity 0.5972 NPC51174
Remote Similarity 0.5971 NPC270654
Remote Similarity 0.5966 NPC189116
Remote Similarity 0.5966 NPC158900
Remote Similarity 0.5964 NPC209509
Remote Similarity 0.5964 NPC5620
Remote Similarity 0.5962 NPC101719
Remote Similarity 0.5962 NPC47667
Remote Similarity 0.596 NPC152812
Remote Similarity 0.5959 NPC24777
Remote Similarity 0.5959 NPC196246
Remote Similarity 0.5959 NPC214067
Remote Similarity 0.5954 NPC93343
Remote Similarity 0.5951 NPC281104
Remote Similarity 0.5951 NPC287358
Remote Similarity 0.5949 NPC165726
Remote Similarity 0.5949 NPC213969
Remote Similarity 0.5946 NPC128368
Remote Similarity 0.5944 NPC324786
Remote Similarity 0.5939 NPC469360
Remote Similarity 0.5938 NPC48909
Remote Similarity 0.5938 NPC30390
Remote Similarity 0.5938 NPC326966
Remote Similarity 0.5936 NPC14994
Remote Similarity 0.5935 NPC472703
Remote Similarity 0.5933 NPC235421
Remote Similarity 0.5931 NPC475465
Remote Similarity 0.5931 NPC472314
Remote Similarity 0.5931 NPC47536
Remote Similarity 0.5929 NPC322598
Remote Similarity 0.5924 NPC136453
Remote Similarity 0.5922 NPC269383
Remote Similarity 0.5922 NPC151030
Remote Similarity 0.5921 NPC220698
Remote Similarity 0.592 NPC62104
Remote Similarity 0.592 NPC1390
Remote Similarity 0.5918 NPC1082
Remote Similarity 0.5918 NPC305912
Remote Similarity 0.5917 NPC13470
Remote Similarity 0.5916 NPC264938
Remote Similarity 0.5912 NPC227778
Remote Similarity 0.5912 NPC77273
Remote Similarity 0.5909 NPC471053
Remote Similarity 0.5909 NPC471052
Remote Similarity 0.5909 NPC471051
Remote Similarity 0.5909 NPC293458
Remote Similarity 0.5906 NPC35850

Drug Structure

External Identifiers

TTD   DIB016720
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  465.17
ALogP  -0.0701
MLogP  2.78
XLogP  3.426
HDA  9
HBD  4
Rotatable Bonds  18
TPSA  129.97
RO5 Violation  1