Drug Information

Drug ID:  NPD2404
Drug Name:  PD-117596
Molecular Formula:  C17H17F2N3O3
Canonical SMILES:  NC1CCN(C1)c1c(F)cc2c(c1F)n(cc(c2=O)C(=O)O)C1CC1
Standard InCHI:  InChI=1S/C17H17F2N3O3/c18-12-5-10-14(13(19)15(12)21-4-3-8(20)6-21)22(9-1-2-9)7-11(16(10)23)17(24)25/h5,7-9H,1-4,6,20H2,(H,24,25)
Standard InCHIKey:  UHBXZNXCIZHGFF-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2404

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
High Similarity 0.9367 NPC292265
High Similarity 0.9152 NPC316141
High Similarity 0.8659 NPC318183
Intermediate Similarity 0.7341 NPC293458
Intermediate Similarity 0.7326 NPC36495
Intermediate Similarity 0.732 NPC330683
Intermediate Similarity 0.732 NPC329567
Intermediate Similarity 0.7256 NPC471164
Intermediate Similarity 0.7234 NPC202812
Intermediate Similarity 0.7168 NPC123241
Intermediate Similarity 0.7135 NPC472118
Intermediate Similarity 0.7027 NPC97584
Remote Similarity 0.6983 NPC167724
Remote Similarity 0.6983 NPC224970
Remote Similarity 0.6983 NPC223595
Remote Similarity 0.6971 NPC61013
Remote Similarity 0.6932 NPC193410
Remote Similarity 0.6914 NPC314098
Remote Similarity 0.6893 NPC248117
Remote Similarity 0.689 NPC253476
Remote Similarity 0.6882 NPC470317
Remote Similarity 0.6852 NPC194562
Remote Similarity 0.6845 NPC43477
Remote Similarity 0.6832 NPC307437
Remote Similarity 0.6832 NPC72473
Remote Similarity 0.6832 NPC58827
Remote Similarity 0.6813 NPC470343
Remote Similarity 0.6813 NPC472244
Remote Similarity 0.6811 NPC218594
Remote Similarity 0.6811 NPC99043
Remote Similarity 0.6805 NPC472241
Remote Similarity 0.6798 NPC474058
Remote Similarity 0.6798 NPC27904
Remote Similarity 0.6788 NPC162417
Remote Similarity 0.6788 NPC316104
Remote Similarity 0.6786 NPC472243
Remote Similarity 0.6786 NPC242933
Remote Similarity 0.6763 NPC300596
Remote Similarity 0.6763 NPC237649
Remote Similarity 0.6757 NPC186669
Remote Similarity 0.6754 NPC5630
Remote Similarity 0.6752 NPC177684
Remote Similarity 0.6752 NPC291962
Remote Similarity 0.672 NPC52262
Remote Similarity 0.6719 NPC203628
Remote Similarity 0.6709 NPC179605
Remote Similarity 0.6709 NPC279385
Remote Similarity 0.6709 NPC258531
Remote Similarity 0.6709 NPC112373
Remote Similarity 0.6709 NPC161956
Remote Similarity 0.6686 NPC314223
Remote Similarity 0.6686 NPC472242
Remote Similarity 0.6667 NPC313293
Remote Similarity 0.6667 NPC103292
Remote Similarity 0.6667 NPC303214
Remote Similarity 0.6649 NPC469726
Remote Similarity 0.6649 NPC329338
Remote Similarity 0.6649 NPC473815
Remote Similarity 0.6648 NPC279527
Remote Similarity 0.6648 NPC285381
Remote Similarity 0.6648 NPC214960
Remote Similarity 0.6647 NPC478039
Remote Similarity 0.6646 NPC472245
Remote Similarity 0.663 NPC189116
Remote Similarity 0.6629 NPC144691
Remote Similarity 0.6613 NPC203202
Remote Similarity 0.6613 NPC475607
Remote Similarity 0.6613 NPC264482
Remote Similarity 0.6606 NPC316746
Remote Similarity 0.6591 NPC154602
Remote Similarity 0.6585 NPC209389
Remote Similarity 0.6578 NPC474081
Remote Similarity 0.6578 NPC14849
Remote Similarity 0.6575 NPC472117
Remote Similarity 0.6575 NPC99632
Remote Similarity 0.6575 NPC282339
Remote Similarity 0.6562 NPC257490
Remote Similarity 0.6562 NPC14994
Remote Similarity 0.6559 NPC470548
Remote Similarity 0.6559 NPC475594
Remote Similarity 0.6559 NPC328611
Remote Similarity 0.6557 NPC472115
Remote Similarity 0.6557 NPC472114
Remote Similarity 0.6545 NPC314431
Remote Similarity 0.6543 NPC6974
Remote Similarity 0.6543 NPC475761
Remote Similarity 0.6543 NPC131450
Remote Similarity 0.6543 NPC474041
Remote Similarity 0.6543 NPC147298
Remote Similarity 0.6543 NPC182057
Remote Similarity 0.6538 NPC113056
Remote Similarity 0.6538 NPC138293
Remote Similarity 0.6532 NPC136002
Remote Similarity 0.6532 NPC314186
Remote Similarity 0.6526 NPC159963
Remote Similarity 0.6522 NPC39818
Remote Similarity 0.6519 NPC472102
Remote Similarity 0.6519 NPC309531
Remote Similarity 0.65 NPC232600
Remote Similarity 0.6485 NPC150863
Remote Similarity 0.6471 NPC122553
Remote Similarity 0.6453 NPC471574
Remote Similarity 0.645 NPC173295
Remote Similarity 0.6446 NPC280807
Remote Similarity 0.6438 NPC226143
Remote Similarity 0.6436 NPC476441
Remote Similarity 0.6432 NPC218733
Remote Similarity 0.6432 NPC132874
Remote Similarity 0.6432 NPC265642
Remote Similarity 0.6432 NPC138615
Remote Similarity 0.6425 NPC478076
Remote Similarity 0.6418 NPC471944
Remote Similarity 0.6406 NPC285923
Remote Similarity 0.6406 NPC471742
Remote Similarity 0.6398 NPC150323
Remote Similarity 0.6393 NPC476231
Remote Similarity 0.6383 NPC248862
Remote Similarity 0.638 NPC254698
Remote Similarity 0.6378 NPC22476
Remote Similarity 0.6373 NPC225400
Remote Similarity 0.6368 NPC475094
Remote Similarity 0.6364 NPC322433
Remote Similarity 0.6364 NPC355
Remote Similarity 0.6359 NPC204867
Remote Similarity 0.6343 NPC130797
Remote Similarity 0.6341 NPC471155
Remote Similarity 0.6341 NPC472538
Remote Similarity 0.6341 NPC470786
Remote Similarity 0.6339 NPC225319
Remote Similarity 0.6337 NPC319645
Remote Similarity 0.6335 NPC475685
Remote Similarity 0.6324 NPC470069
Remote Similarity 0.6324 NPC471130
Remote Similarity 0.6324 NPC52059
Remote Similarity 0.6319 NPC153694
Remote Similarity 0.6319 NPC211525
Remote Similarity 0.6318 NPC106118
Remote Similarity 0.6311 NPC285192
Remote Similarity 0.6311 NPC270241
Remote Similarity 0.6304 NPC472121
Remote Similarity 0.6304 NPC88970
Remote Similarity 0.6301 NPC315051
Remote Similarity 0.6296 NPC130931
Remote Similarity 0.6294 NPC25401
Remote Similarity 0.6284 NPC154478
Remote Similarity 0.6281 NPC19692
Remote Similarity 0.6281 NPC220151
Remote Similarity 0.6278 NPC122106
Remote Similarity 0.6264 NPC301760
Remote Similarity 0.6264 NPC316202
Remote Similarity 0.6264 NPC84317
Remote Similarity 0.6263 NPC471743
Remote Similarity 0.6262 NPC478075
Remote Similarity 0.6257 NPC470971
Remote Similarity 0.6257 NPC241392
Remote Similarity 0.6256 NPC150308
Remote Similarity 0.625 NPC115588
Remote Similarity 0.625 NPC472540
Remote Similarity 0.625 NPC470787
Remote Similarity 0.625 NPC472293
Remote Similarity 0.625 NPC472539
Remote Similarity 0.625 NPC477432
Remote Similarity 0.6244 NPC83111
Remote Similarity 0.6244 NPC87714
Remote Similarity 0.6243 NPC177261
Remote Similarity 0.6243 NPC476425
Remote Similarity 0.623 NPC113946
Remote Similarity 0.6222 NPC243756
Remote Similarity 0.622 NPC268534
Remote Similarity 0.6219 NPC471199
Remote Similarity 0.6219 NPC472542
Remote Similarity 0.6219 NPC472541
Remote Similarity 0.6207 NPC207554
Remote Similarity 0.6207 NPC130251
Remote Similarity 0.6205 NPC205946
Remote Similarity 0.6203 NPC182131
Remote Similarity 0.6196 NPC63210
Remote Similarity 0.6196 NPC263709
Remote Similarity 0.6196 NPC243673
Remote Similarity 0.6196 NPC97380
Remote Similarity 0.6196 NPC310403
Remote Similarity 0.6196 NPC148468
Remote Similarity 0.6193 NPC175474
Remote Similarity 0.6193 NPC316405
Remote Similarity 0.6183 NPC313757
Remote Similarity 0.6181 NPC472292
Remote Similarity 0.6176 NPC469732
Remote Similarity 0.6171 NPC2823
Remote Similarity 0.6169 NPC473375
Remote Similarity 0.6169 NPC97100
Remote Similarity 0.6169 NPC472116
Remote Similarity 0.6167 NPC13526
Remote Similarity 0.6167 NPC473329
Remote Similarity 0.6162 NPC68650
Remote Similarity 0.6161 NPC151171
Remote Similarity 0.6158 NPC472297
Remote Similarity 0.6158 NPC472296
Remote Similarity 0.6154 NPC295021
Remote Similarity 0.6146 NPC183662
Remote Similarity 0.6146 NPC1464

Drug Structure

External Identifiers

TTD   DIB008473
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  349.12
ALogP  -1.4581
MLogP  2.45
XLogP  1.952
HDA  6
HBD  2
Rotatable Bonds  7
TPSA  86.87
RO5 Violation  0