Drug Information

Drug ID:  NPD6369
Drug Name:  
Molecular Formula:  C25H34N6O6S
Canonical SMILES:  OC(=NC[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)C)c1cc2n(n1)CCCN(C2=O)CCC1CCNCC1
Standard InCHI:  InChI=1S/C25H34N6O6S/c1-17-3-5-19(6-4-17)38(36,37)29-21(25(34)35)16-27-23(32)20-15-22-24(33)30(12-2-13-31(22)28-20)14-9-18-7-10-26-11-8-18/h3-6,15,18,21,26,29H,2,7-14,16H2,1H3,(H,27,32)(H,34,35)/t21-/m0/s1
Standard InCHIKey:  YLFFZEQHDMFOEC-NRFANRHFSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6369

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 0.6709 NPC478141
Remote Similarity 0.665 NPC189116
Remote Similarity 0.6607 NPC471944
Remote Similarity 0.6533 NPC98864
Remote Similarity 0.6498 NPC311282
Remote Similarity 0.6476 NPC143325
Remote Similarity 0.6444 NPC293917
Remote Similarity 0.6429 NPC141454
Remote Similarity 0.6423 NPC178664
Remote Similarity 0.64 NPC248782
Remote Similarity 0.6383 NPC177996
Remote Similarity 0.6383 NPC147983
Remote Similarity 0.636 NPC57398
Remote Similarity 0.6352 NPC477516
Remote Similarity 0.634 NPC477979
Remote Similarity 0.6332 NPC165599
Remote Similarity 0.632 NPC244741
Remote Similarity 0.632 NPC270918
Remote Similarity 0.6303 NPC313804
Remote Similarity 0.6303 NPC315804
Remote Similarity 0.6301 NPC207851
Remote Similarity 0.6298 NPC471741
Remote Similarity 0.6296 NPC14849
Remote Similarity 0.6287 NPC312645
Remote Similarity 0.6281 NPC319232
Remote Similarity 0.6281 NPC24370
Remote Similarity 0.6274 NPC41717
Remote Similarity 0.6273 NPC133003
Remote Similarity 0.6266 NPC229893
Remote Similarity 0.6262 NPC273532
Remote Similarity 0.6255 NPC476491
Remote Similarity 0.625 NPC471155
Remote Similarity 0.625 NPC472538
Remote Similarity 0.625 NPC470786
Remote Similarity 0.6245 NPC322064
Remote Similarity 0.6244 NPC94752
Remote Similarity 0.6235 NPC316110
Remote Similarity 0.6235 NPC313587
Remote Similarity 0.6235 NPC315893
Remote Similarity 0.6234 NPC473239
Remote Similarity 0.6229 NPC89508
Remote Similarity 0.6228 NPC192674
Remote Similarity 0.6228 NPC103361
Remote Similarity 0.6227 NPC470003
Remote Similarity 0.6226 NPC474383
Remote Similarity 0.6223 NPC270241
Remote Similarity 0.6222 NPC81802
Remote Similarity 0.6222 NPC472210
Remote Similarity 0.6222 NPC472295
Remote Similarity 0.6222 NPC269886
Remote Similarity 0.6222 NPC247735
Remote Similarity 0.6216 NPC278434
Remote Similarity 0.6208 NPC272174
Remote Similarity 0.6207 NPC225400
Remote Similarity 0.6204 NPC328611
Remote Similarity 0.6204 NPC248862
Remote Similarity 0.6198 NPC64216
Remote Similarity 0.6194 NPC284888
Remote Similarity 0.6193 NPC131450
Remote Similarity 0.6193 NPC147298
Remote Similarity 0.6193 NPC182057
Remote Similarity 0.6192 NPC281049
Remote Similarity 0.6192 NPC248601
Remote Similarity 0.6188 NPC213629
Remote Similarity 0.6183 NPC474896
Remote Similarity 0.6182 NPC243058
Remote Similarity 0.6176 NPC469928
Remote Similarity 0.6175 NPC476419
Remote Similarity 0.6167 NPC245916
Remote Similarity 0.6161 NPC329858
Remote Similarity 0.6161 NPC314333
Remote Similarity 0.6161 NPC322644
Remote Similarity 0.6157 NPC31097
Remote Similarity 0.6154 NPC203635
Remote Similarity 0.615 NPC45850
Remote Similarity 0.6148 NPC214142
Remote Similarity 0.6148 NPC153400
Remote Similarity 0.6144 NPC82370
Remote Similarity 0.614 NPC78767
Remote Similarity 0.614 NPC473814
Remote Similarity 0.6137 NPC471191
Remote Similarity 0.6136 NPC113626
Remote Similarity 0.6129 NPC323752
Remote Similarity 0.6129 NPC469938
Remote Similarity 0.6128 NPC472070
Remote Similarity 0.6123 NPC93390
Remote Similarity 0.6122 NPC304307
Remote Similarity 0.6122 NPC261251
Remote Similarity 0.6122 NPC124920
Remote Similarity 0.6122 NPC34580
Remote Similarity 0.6122 NPC118559
Remote Similarity 0.6121 NPC476098
Remote Similarity 0.6119 NPC256268
Remote Similarity 0.6119 NPC219336
Remote Similarity 0.6118 NPC75726
Remote Similarity 0.6118 NPC110602
Remote Similarity 0.6118 NPC31385
Remote Similarity 0.6114 NPC472284
Remote Similarity 0.6114 NPC474916
Remote Similarity 0.6114 NPC171317
Remote Similarity 0.6111 NPC316403
Remote Similarity 0.6111 NPC53344
Remote Similarity 0.6109 NPC330009
Remote Similarity 0.6099 NPC90415
Remote Similarity 0.6098 NPC33949
Remote Similarity 0.6098 NPC259678
Remote Similarity 0.6098 NPC100547
Remote Similarity 0.6096 NPC79356
Remote Similarity 0.6096 NPC102592
Remote Similarity 0.6094 NPC473376
Remote Similarity 0.6094 NPC472259
Remote Similarity 0.6091 NPC91179
Remote Similarity 0.6091 NPC220851
Remote Similarity 0.6085 NPC266249
Remote Similarity 0.6083 NPC472285
Remote Similarity 0.6081 NPC228835
Remote Similarity 0.608 NPC477549
Remote Similarity 0.6073 NPC322135
Remote Similarity 0.6073 NPC15573
Remote Similarity 0.6073 NPC183662
Remote Similarity 0.6073 NPC223409
Remote Similarity 0.6073 NPC28848
Remote Similarity 0.6073 NPC217372
Remote Similarity 0.6073 NPC14325
Remote Similarity 0.6073 NPC219848
Remote Similarity 0.6073 NPC95240
Remote Similarity 0.6071 NPC477586
Remote Similarity 0.6071 NPC477588
Remote Similarity 0.6071 NPC477585
Remote Similarity 0.6071 NPC477590
Remote Similarity 0.6068 NPC254798
Remote Similarity 0.6063 NPC316224
Remote Similarity 0.6062 NPC473763
Remote Similarity 0.6062 NPC129909
Remote Similarity 0.6062 NPC117244
Remote Similarity 0.6057 NPC186351
Remote Similarity 0.6054 NPC241025
Remote Similarity 0.6053 NPC135950
Remote Similarity 0.6053 NPC202812
Remote Similarity 0.605 NPC118940
Remote Similarity 0.605 NPC6865
Remote Similarity 0.605 NPC471193
Remote Similarity 0.605 NPC75634
Remote Similarity 0.605 NPC471194
Remote Similarity 0.605 NPC153980
Remote Similarity 0.6049 NPC311658
Remote Similarity 0.6048 NPC474877
Remote Similarity 0.6048 NPC14288
Remote Similarity 0.6048 NPC33229
Remote Similarity 0.6044 NPC221873
Remote Similarity 0.6037 NPC302647
Remote Similarity 0.6036 NPC470205
Remote Similarity 0.6034 NPC123839
Remote Similarity 0.6032 NPC194740
Remote Similarity 0.6032 NPC311906
Remote Similarity 0.6026 NPC472116
Remote Similarity 0.6026 NPC132539
Remote Similarity 0.6026 NPC472293
Remote Similarity 0.6025 NPC317752
Remote Similarity 0.6024 NPC321592
Remote Similarity 0.6024 NPC54803
Remote Similarity 0.6024 NPC475196
Remote Similarity 0.6018 NPC83111
Remote Similarity 0.6018 NPC324091
Remote Similarity 0.6017 NPC474767
Remote Similarity 0.6017 NPC241024
Remote Similarity 0.6017 NPC471197
Remote Similarity 0.6009 NPC472069
Remote Similarity 0.6009 NPC476414
Remote Similarity 0.6009 NPC472062
Remote Similarity 0.6009 NPC472063
Remote Similarity 0.6009 NPC471742
Remote Similarity 0.6008 NPC470729
Remote Similarity 0.6008 NPC72956
Remote Similarity 0.6008 NPC475816
Remote Similarity 0.6008 NPC477176
Remote Similarity 0.6008 NPC326363
Remote Similarity 0.6008 NPC478030
Remote Similarity 0.6 NPC478157
Remote Similarity 0.6 NPC323198
Remote Similarity 0.6 NPC472542
Remote Similarity 0.6 NPC472287
Remote Similarity 0.6 NPC472541
Remote Similarity 0.6 NPC233380
Remote Similarity 0.6 NPC17059
Remote Similarity 0.6 NPC472286
Remote Similarity 0.6 NPC74153
Remote Similarity 0.6 NPC234987
Remote Similarity 0.6 NPC471130
Remote Similarity 0.6 NPC312860
Remote Similarity 0.5992 NPC478158
Remote Similarity 0.5992 NPC28945
Remote Similarity 0.5992 NPC471198
Remote Similarity 0.5992 NPC184225
Remote Similarity 0.5991 NPC27296
Remote Similarity 0.5991 NPC138370
Remote Similarity 0.5985 NPC181081
Remote Similarity 0.5983 NPC318299
Remote Similarity 0.5982 NPC37268
Remote Similarity 0.5982 NPC476423

Drug Structure

External Identifiers

TTD   DNC003946
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   153986
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  546.23
ALogP  -3.4277
MLogP  2.78
XLogP  1.524
HDA  12
HBD  4
Rotatable Bonds  13
TPSA  174.6
RO5 Violation  1