Drug Information

Drug ID:  NPD5269
Drug Name:  
Molecular Formula:  C22H30N6O2
Canonical SMILES:  CCCCOc1nc2N(Cc3cccc(c3)CN3CCCC3)CC(=Nc2c(n1)N)O
Standard InCHI:  InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)
Standard InCHIKey:  VFOKSTCIRGDTBR-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5269

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 0.7963 NPC469975
Intermediate Similarity 0.744 NPC120070
Intermediate Similarity 0.7288 NPC317054
Intermediate Similarity 0.703 NPC250178
Remote Similarity 0.6842 NPC114209
Remote Similarity 0.684 NPC158055
Remote Similarity 0.6839 NPC476219
Remote Similarity 0.6805 NPC42483
Remote Similarity 0.6784 NPC71238
Remote Similarity 0.6777 NPC160666
Remote Similarity 0.6743 NPC476297
Remote Similarity 0.6705 NPC282531
Remote Similarity 0.6702 NPC476341
Remote Similarity 0.6683 NPC54981
Remote Similarity 0.6628 NPC204141
Remote Similarity 0.6612 NPC105758
Remote Similarity 0.6612 NPC476688
Remote Similarity 0.6612 NPC476686
Remote Similarity 0.6609 NPC187951
Remote Similarity 0.6593 NPC278874
Remote Similarity 0.6557 NPC107160
Remote Similarity 0.6556 NPC225018
Remote Similarity 0.6554 NPC207726
Remote Similarity 0.6548 NPC216159
Remote Similarity 0.6543 NPC477891
Remote Similarity 0.6491 NPC476521
Remote Similarity 0.6489 NPC473585
Remote Similarity 0.6486 NPC208060
Remote Similarity 0.6484 NPC470508
Remote Similarity 0.6482 NPC469308
Remote Similarity 0.6471 NPC476433
Remote Similarity 0.6471 NPC476528
Remote Similarity 0.6464 NPC224632
Remote Similarity 0.6464 NPC470203
Remote Similarity 0.6461 NPC38736
Remote Similarity 0.6461 NPC470507
Remote Similarity 0.6448 NPC49217
Remote Similarity 0.6444 NPC300238
Remote Similarity 0.6444 NPC67056
Remote Similarity 0.6441 NPC472834
Remote Similarity 0.6433 NPC104483
Remote Similarity 0.6433 NPC476522
Remote Similarity 0.6433 NPC476013
Remote Similarity 0.6433 NPC474986
Remote Similarity 0.6429 NPC194640
Remote Similarity 0.6425 NPC472289
Remote Similarity 0.642 NPC124005
Remote Similarity 0.642 NPC37548
Remote Similarity 0.6416 NPC20144
Remote Similarity 0.6416 NPC476408
Remote Similarity 0.6413 NPC317430
Remote Similarity 0.6409 NPC470204
Remote Similarity 0.6409 NPC122141
Remote Similarity 0.6409 NPC255229
Remote Similarity 0.6409 NPC81229
Remote Similarity 0.6408 NPC471603
Remote Similarity 0.64 NPC129042
Remote Similarity 0.6398 NPC472123
Remote Similarity 0.6391 NPC198988
Remote Similarity 0.6391 NPC296437
Remote Similarity 0.6383 NPC14325
Remote Similarity 0.6383 NPC28848
Remote Similarity 0.6383 NPC326575
Remote Similarity 0.6379 NPC242556
Remote Similarity 0.6378 NPC164664
Remote Similarity 0.6374 NPC16667
Remote Similarity 0.6368 NPC144114
Remote Similarity 0.6364 NPC189812
Remote Similarity 0.6364 NPC329688
Remote Similarity 0.6358 NPC328683
Remote Similarity 0.6358 NPC283130
Remote Similarity 0.6354 NPC265111
Remote Similarity 0.6353 NPC470266
Remote Similarity 0.6349 NPC133261
Remote Similarity 0.6343 NPC470440
Remote Similarity 0.634 NPC230805
Remote Similarity 0.6339 NPC478184
Remote Similarity 0.6339 NPC271734
Remote Similarity 0.6339 NPC78375
Remote Similarity 0.6339 NPC469813
Remote Similarity 0.6339 NPC478182
Remote Similarity 0.6339 NPC476446
Remote Similarity 0.6337 NPC88097
Remote Similarity 0.6337 NPC476520
Remote Similarity 0.6335 NPC472108
Remote Similarity 0.6335 NPC472109
Remote Similarity 0.6335 NPC472110
Remote Similarity 0.6335 NPC139291
Remote Similarity 0.6333 NPC285469
Remote Similarity 0.633 NPC24594
Remote Similarity 0.633 NPC472122
Remote Similarity 0.6319 NPC473320
Remote Similarity 0.6316 NPC125746
Remote Similarity 0.6316 NPC147983
Remote Similarity 0.6316 NPC177996
Remote Similarity 0.631 NPC101165
Remote Similarity 0.631 NPC34508
Remote Similarity 0.631 NPC471322
Remote Similarity 0.6307 NPC478186
Remote Similarity 0.6302 NPC470003
Remote Similarity 0.6302 NPC21429
Remote Similarity 0.6301 NPC59084
Remote Similarity 0.6301 NPC115611
Remote Similarity 0.6301 NPC284635
Remote Similarity 0.63 NPC192674
Remote Similarity 0.6298 NPC299594
Remote Similarity 0.6296 NPC68354
Remote Similarity 0.6289 NPC254762
Remote Similarity 0.6278 NPC471458
Remote Similarity 0.6277 NPC472586
Remote Similarity 0.6271 NPC21605
Remote Similarity 0.6267 NPC115595
Remote Similarity 0.6264 NPC475990
Remote Similarity 0.6264 NPC473868
Remote Similarity 0.6264 NPC63157
Remote Similarity 0.6263 NPC280638
Remote Similarity 0.6263 NPC12649
Remote Similarity 0.6257 NPC158129
Remote Similarity 0.6257 NPC325252
Remote Similarity 0.625 NPC472587
Remote Similarity 0.625 NPC471609
Remote Similarity 0.6243 NPC134586
Remote Similarity 0.6243 NPC184476
Remote Similarity 0.6239 NPC21461
Remote Similarity 0.6237 NPC474707
Remote Similarity 0.623 NPC472105
Remote Similarity 0.623 NPC187827
Remote Similarity 0.623 NPC16659
Remote Similarity 0.623 NPC91179
Remote Similarity 0.6218 NPC165495
Remote Similarity 0.6216 NPC2165
Remote Similarity 0.6216 NPC195507
Remote Similarity 0.6211 NPC211997
Remote Similarity 0.6211 NPC293472
Remote Similarity 0.6209 NPC472832
Remote Similarity 0.6209 NPC18308
Remote Similarity 0.6207 NPC2949
Remote Similarity 0.6205 NPC204565
Remote Similarity 0.6203 NPC280548
Remote Similarity 0.6202 NPC242923
Remote Similarity 0.6198 NPC233936
Remote Similarity 0.6193 NPC129909
Remote Similarity 0.619 NPC275305
Remote Similarity 0.619 NPC37423
Remote Similarity 0.6188 NPC476566
Remote Similarity 0.6186 NPC130570
Remote Similarity 0.6185 NPC8590
Remote Similarity 0.6184 NPC472066
Remote Similarity 0.6184 NPC472031
Remote Similarity 0.6184 NPC472067
Remote Similarity 0.6183 NPC474561
Remote Similarity 0.6183 NPC49954
Remote Similarity 0.618 NPC470111
Remote Similarity 0.6178 NPC472443
Remote Similarity 0.6178 NPC265710
Remote Similarity 0.6178 NPC270009
Remote Similarity 0.6175 NPC293487
Remote Similarity 0.6173 NPC175474
Remote Similarity 0.6173 NPC173028
Remote Similarity 0.6173 NPC65215
Remote Similarity 0.6173 NPC61435
Remote Similarity 0.6167 NPC472068
Remote Similarity 0.6166 NPC472444
Remote Similarity 0.6162 NPC311276
Remote Similarity 0.6162 NPC247987
Remote Similarity 0.6162 NPC476118
Remote Similarity 0.6162 NPC21174
Remote Similarity 0.6162 NPC271797
Remote Similarity 0.6154 NPC141612
Remote Similarity 0.6154 NPC135601
Remote Similarity 0.6154 NPC311858
Remote Similarity 0.6154 NPC22079
Remote Similarity 0.6154 NPC17273
Remote Similarity 0.615 NPC63751
Remote Similarity 0.6146 NPC15840
Remote Similarity 0.6146 NPC24864
Remote Similarity 0.6146 NPC73994
Remote Similarity 0.6146 NPC88110
Remote Similarity 0.6142 NPC469470
Remote Similarity 0.6142 NPC469501
Remote Similarity 0.6135 NPC116555
Remote Similarity 0.6134 NPC228835
Remote Similarity 0.6134 NPC108011
Remote Similarity 0.6134 NPC285923
Remote Similarity 0.6133 NPC472833
Remote Similarity 0.6133 NPC281094
Remote Similarity 0.6124 NPC143872
Remote Similarity 0.6122 NPC317030
Remote Similarity 0.612 NPC129721
Remote Similarity 0.612 NPC469762
Remote Similarity 0.6119 NPC69843
Remote Similarity 0.6118 NPC256893
Remote Similarity 0.6117 NPC471191
Remote Similarity 0.6117 NPC194411
Remote Similarity 0.6114 NPC238499
Remote Similarity 0.6114 NPC192270
Remote Similarity 0.6111 NPC33421
Remote Similarity 0.6111 NPC40070
Remote Similarity 0.6108 NPC282231
Remote Similarity 0.6103 NPC15102

Drug Structure

External Identifiers

TTD   DNCL003552
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   46241268
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  410.24
ALogP  -2.2037
MLogP  3
XLogP  3.268
HDA  7
HBD  2
Rotatable Bonds  11
TPSA  100.1
RO5 Violation  0