Drug Information

Drug ID:  NPD2947
Drug Name:  
Molecular Formula:  C18H21FN4O3
Canonical SMILES:  Fc1cc2c(nc1N1C[C@H]3C[C@@H]1CN3)n(cc(c2=O)C(=O)O)C(C)(C)C
Standard InCHI:  InChI=1S/C18H21FN4O3/c1-18(2,3)23-8-12(17(25)26)14(24)11-5-13(19)16(21-15(11)23)22-7-9-4-10(22)6-20-9/h5,8-10,20H,4,6-7H2,1-3H3,(H,25,26)/t9-,10-/m1/s1
Standard InCHIKey:  KNHLHFDFFDCJJR-NXEZZACHSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2947

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 0.827 NPC285923
Intermediate Similarity 0.7264 NPC202812
Intermediate Similarity 0.7047 NPC292265
Remote Similarity 0.6884 NPC6865
Remote Similarity 0.6884 NPC153980
Remote Similarity 0.6866 NPC147983
Remote Similarity 0.6866 NPC177996
Remote Similarity 0.6854 NPC270241
Remote Similarity 0.6837 NPC72956
Remote Similarity 0.6808 NPC471155
Remote Similarity 0.6761 NPC471191
Remote Similarity 0.6761 NPC225400
Remote Similarity 0.6729 NPC470786
Remote Similarity 0.6729 NPC243850
Remote Similarity 0.6729 NPC472538
Remote Similarity 0.6728 NPC471194
Remote Similarity 0.6728 NPC471193
Remote Similarity 0.6714 NPC106118
Remote Similarity 0.6712 NPC471192
Remote Similarity 0.6701 NPC318183
Remote Similarity 0.67 NPC316141
Remote Similarity 0.6639 NPC74619
Remote Similarity 0.6636 NPC473376
Remote Similarity 0.662 NPC116555
Remote Similarity 0.6618 NPC476341
Remote Similarity 0.6603 NPC19692
Remote Similarity 0.6603 NPC220151
Remote Similarity 0.6573 NPC471944
Remote Similarity 0.6569 NPC21429
Remote Similarity 0.6522 NPC175474
Remote Similarity 0.6504 NPC229893
Remote Similarity 0.6502 NPC471198
Remote Similarity 0.6493 NPC470787
Remote Similarity 0.6493 NPC472293
Remote Similarity 0.6493 NPC472539
Remote Similarity 0.6493 NPC472540
Remote Similarity 0.6488 NPC46895
Remote Similarity 0.6476 NPC269886
Remote Similarity 0.6476 NPC81802
Remote Similarity 0.6476 NPC247735
Remote Similarity 0.6476 NPC472295
Remote Similarity 0.6476 NPC472210
Remote Similarity 0.6471 NPC54744
Remote Similarity 0.6468 NPC285192
Remote Similarity 0.6462 NPC472542
Remote Similarity 0.6462 NPC472541
Remote Similarity 0.646 NPC220851
Remote Similarity 0.6457 NPC471197
Remote Similarity 0.6453 NPC219336
Remote Similarity 0.6444 NPC272174
Remote Similarity 0.6441 NPC295452
Remote Similarity 0.6441 NPC171393
Remote Similarity 0.6436 NPC476419
Remote Similarity 0.6435 NPC295548
Remote Similarity 0.6429 NPC472292
Remote Similarity 0.6429 NPC477418
Remote Similarity 0.6429 NPC477420
Remote Similarity 0.6425 NPC135601
Remote Similarity 0.6425 NPC17273
Remote Similarity 0.6425 NPC141612
Remote Similarity 0.6422 NPC91179
Remote Similarity 0.6422 NPC61011
Remote Similarity 0.6419 NPC98864
Remote Similarity 0.6415 NPC472116
Remote Similarity 0.6404 NPC183662
Remote Similarity 0.6404 NPC14849
Remote Similarity 0.6404 NPC15573
Remote Similarity 0.6404 NPC217372
Remote Similarity 0.6402 NPC472297
Remote Similarity 0.6402 NPC472296
Remote Similarity 0.64 NPC472118
Remote Similarity 0.6396 NPC282247
Remote Similarity 0.6393 NPC71238
Remote Similarity 0.6388 NPC31097
Remote Similarity 0.6385 NPC471199
Remote Similarity 0.6384 NPC267811
Remote Similarity 0.638 NPC54981
Remote Similarity 0.6379 NPC89987
Remote Similarity 0.6364 NPC63199
Remote Similarity 0.6364 NPC321708
Remote Similarity 0.6364 NPC111602
Remote Similarity 0.6364 NPC196251
Remote Similarity 0.6364 NPC102338
Remote Similarity 0.6356 NPC248601
Remote Similarity 0.6355 NPC195457
Remote Similarity 0.6355 NPC248782
Remote Similarity 0.6355 NPC52557
Remote Similarity 0.6344 NPC474896
Remote Similarity 0.6338 NPC79356
Remote Similarity 0.6338 NPC102592
Remote Similarity 0.6338 NPC245916
Remote Similarity 0.6333 NPC314333
Remote Similarity 0.6327 NPC63109
Remote Similarity 0.6324 NPC83774
Remote Similarity 0.6318 NPC476524
Remote Similarity 0.6316 NPC17059
Remote Similarity 0.6313 NPC143977
Remote Similarity 0.6308 NPC473814
Remote Similarity 0.6308 NPC209362
Remote Similarity 0.6308 NPC78767
Remote Similarity 0.6305 NPC469529
Remote Similarity 0.6305 NPC328611
Remote Similarity 0.6302 NPC105811
Remote Similarity 0.6298 NPC133003
Remote Similarity 0.6298 NPC311282
Remote Similarity 0.6296 NPC249150
Remote Similarity 0.6296 NPC81654
Remote Similarity 0.6296 NPC195461
Remote Similarity 0.6296 NPC49196
Remote Similarity 0.6296 NPC79129
Remote Similarity 0.6296 NPC313985
Remote Similarity 0.6296 NPC121327
Remote Similarity 0.6293 NPC182057
Remote Similarity 0.6293 NPC147298
Remote Similarity 0.6293 NPC131450
Remote Similarity 0.6291 NPC93390
Remote Similarity 0.6283 NPC467188
Remote Similarity 0.6279 NPC50503
Remote Similarity 0.6279 NPC474916
Remote Similarity 0.6269 NPC46359
Remote Similarity 0.6269 NPC123906
Remote Similarity 0.6263 NPC100104
Remote Similarity 0.6263 NPC470680
Remote Similarity 0.6262 NPC88110
Remote Similarity 0.6262 NPC292361
Remote Similarity 0.6262 NPC469896
Remote Similarity 0.6261 NPC187255
Remote Similarity 0.6256 NPC472112
Remote Similarity 0.6256 NPC251391
Remote Similarity 0.625 NPC241024
Remote Similarity 0.625 NPC471130
Remote Similarity 0.625 NPC469814
Remote Similarity 0.625 NPC103361
Remote Similarity 0.625 NPC203635
Remote Similarity 0.6244 NPC213914
Remote Similarity 0.6239 NPC15384
Remote Similarity 0.6239 NPC244425
Remote Similarity 0.6238 NPC278434
Remote Similarity 0.6238 NPC472323
Remote Similarity 0.6238 NPC471943
Remote Similarity 0.6233 NPC227582
Remote Similarity 0.6233 NPC141454
Remote Similarity 0.6232 NPC113626
Remote Similarity 0.623 NPC471536
Remote Similarity 0.6221 NPC312870
Remote Similarity 0.6221 NPC294909
Remote Similarity 0.6221 NPC199851
Remote Similarity 0.6221 NPC214428
Remote Similarity 0.6221 NPC254240
Remote Similarity 0.6221 NPC128265
Remote Similarity 0.622 NPC476423
Remote Similarity 0.6216 NPC478158
Remote Similarity 0.6214 NPC164340
Remote Similarity 0.6212 NPC36495
Remote Similarity 0.6212 NPC474492
Remote Similarity 0.621 NPC317701
Remote Similarity 0.6207 NPC157931
Remote Similarity 0.6207 NPC355
Remote Similarity 0.6207 NPC287795
Remote Similarity 0.6205 NPC110182
Remote Similarity 0.6205 NPC70406
Remote Similarity 0.6202 NPC243058
Remote Similarity 0.6202 NPC470205
Remote Similarity 0.6202 NPC159125
Remote Similarity 0.6198 NPC167400
Remote Similarity 0.6197 NPC55493
Remote Similarity 0.6195 NPC62995
Remote Similarity 0.6195 NPC267885
Remote Similarity 0.6195 NPC475607
Remote Similarity 0.6193 NPC84317
Remote Similarity 0.619 NPC235684
Remote Similarity 0.6184 NPC15840
Remote Similarity 0.6184 NPC73994
Remote Similarity 0.6184 NPC48317
Remote Similarity 0.618 NPC471762
Remote Similarity 0.6179 NPC324091
Remote Similarity 0.6179 NPC329858
Remote Similarity 0.6179 NPC154339
Remote Similarity 0.6179 NPC83111
Remote Similarity 0.6173 NPC295021
Remote Similarity 0.6172 NPC470003
Remote Similarity 0.6171 NPC476525
Remote Similarity 0.6168 NPC45850
Remote Similarity 0.6168 NPC267343
Remote Similarity 0.6165 NPC284775
Remote Similarity 0.6165 NPC474081
Remote Similarity 0.6164 NPC57398
Remote Similarity 0.6161 NPC473815
Remote Similarity 0.6157 NPC74153
Remote Similarity 0.615 NPC88970
Remote Similarity 0.6147 NPC252338
Remote Similarity 0.6147 NPC64216
Remote Similarity 0.6147 NPC476817
Remote Similarity 0.6146 NPC203468
Remote Similarity 0.6146 NPC110500
Remote Similarity 0.6146 NPC248862
Remote Similarity 0.6146 NPC149155
Remote Similarity 0.6146 NPC475594
Remote Similarity 0.6143 NPC469743
Remote Similarity 0.6143 NPC61038

Drug Structure

External Identifiers

TTD   DIB016496
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   163995
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  360.16
ALogP  0.0013
MLogP  2.56
XLogP  2.571
HDA  7
HBD  2
Rotatable Bonds  8
TPSA  85.77
RO5 Violation  0