Drug Information

Drug ID:  NPD5655
Drug Name:  
Molecular Formula:  C23H29F2N3O
Canonical SMILES:  CCN=C(N1CCN(CC1)CCCC(c1ccc(cc1)F)c1ccc(cc1)F)O
Standard InCHI:  InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)
Standard InCHIKey:  NNAIYOXJNVGUOM-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5655

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 0.7429 NPC108339
Intermediate Similarity 0.7358 NPC471319
Intermediate Similarity 0.7358 NPC471320
Intermediate Similarity 0.7308 NPC470926
Intermediate Similarity 0.7009 NPC322040
Remote Similarity 0.6991 NPC473418
Remote Similarity 0.699 NPC203076
Remote Similarity 0.6863 NPC104070
Remote Similarity 0.6852 NPC7067
Remote Similarity 0.6832 NPC231986
Remote Similarity 0.6789 NPC329430
Remote Similarity 0.6783 NPC45033
Remote Similarity 0.6765 NPC14326
Remote Similarity 0.6752 NPC65855
Remote Similarity 0.6752 NPC292758
Remote Similarity 0.6729 NPC172128
Remote Similarity 0.6726 NPC239854
Remote Similarity 0.6697 NPC471309
Remote Similarity 0.6696 NPC167336
Remote Similarity 0.6667 NPC311242
Remote Similarity 0.6639 NPC470544
Remote Similarity 0.6637 NPC474582
Remote Similarity 0.6635 NPC133162
Remote Similarity 0.6604 NPC17497
Remote Similarity 0.6604 NPC473031
Remote Similarity 0.6604 NPC305602
Remote Similarity 0.6585 NPC470545
Remote Similarity 0.6542 NPC12429
Remote Similarity 0.6532 NPC220698
Remote Similarity 0.6532 NPC470546
Remote Similarity 0.6508 NPC273830
Remote Similarity 0.65 NPC271642
Remote Similarity 0.6486 NPC161972
Remote Similarity 0.6486 NPC303045
Remote Similarity 0.6481 NPC470877
Remote Similarity 0.6476 NPC169016
Remote Similarity 0.6466 NPC469974
Remote Similarity 0.6449 NPC471638
Remote Similarity 0.6449 NPC60408
Remote Similarity 0.6435 NPC291610
Remote Similarity 0.6429 NPC25565
Remote Similarity 0.6422 NPC78041
Remote Similarity 0.6422 NPC141139
Remote Similarity 0.6422 NPC159178
Remote Similarity 0.6422 NPC74936
Remote Similarity 0.6422 NPC209764
Remote Similarity 0.6422 NPC121872
Remote Similarity 0.6422 NPC471307
Remote Similarity 0.6415 NPC3210
Remote Similarity 0.641 NPC143516
Remote Similarity 0.641 NPC474695
Remote Similarity 0.64 NPC98976
Remote Similarity 0.6396 NPC469330
Remote Similarity 0.6391 NPC325479
Remote Similarity 0.6381 NPC119677
Remote Similarity 0.6381 NPC474088
Remote Similarity 0.6378 NPC71684
Remote Similarity 0.6372 NPC473501
Remote Similarity 0.6372 NPC475439
Remote Similarity 0.6372 NPC472258
Remote Similarity 0.6364 NPC245259
Remote Similarity 0.6364 NPC244738
Remote Similarity 0.6356 NPC474804
Remote Similarity 0.6356 NPC130898
Remote Similarity 0.6356 NPC474973
Remote Similarity 0.6355 NPC258046
Remote Similarity 0.6348 NPC469457
Remote Similarity 0.6337 NPC139658
Remote Similarity 0.6293 NPC329375
Remote Similarity 0.629 NPC288232
Remote Similarity 0.6283 NPC317400
Remote Similarity 0.6277 NPC132636
Remote Similarity 0.627 NPC264580
Remote Similarity 0.626 NPC477937
Remote Similarity 0.6239 NPC262393
Remote Similarity 0.6228 NPC33168
Remote Similarity 0.6216 NPC226438
Remote Similarity 0.621 NPC246904
Remote Similarity 0.6202 NPC109151
Remote Similarity 0.6195 NPC58674
Remote Similarity 0.619 NPC192209
Remote Similarity 0.6176 NPC313352
Remote Similarity 0.6172 NPC27833
Remote Similarity 0.6172 NPC326232
Remote Similarity 0.6165 NPC473322
Remote Similarity 0.6161 NPC473661
Remote Similarity 0.616 NPC473573
Remote Similarity 0.6148 NPC32858
Remote Similarity 0.6148 NPC194857
Remote Similarity 0.6134 NPC474559
Remote Similarity 0.6127 NPC314114
Remote Similarity 0.6126 NPC316108
Remote Similarity 0.6124 NPC314192
Remote Similarity 0.6124 NPC475915
Remote Similarity 0.6116 NPC473676
Remote Similarity 0.6111 NPC239357
Remote Similarity 0.6107 NPC307020
Remote Similarity 0.6105 NPC22786
Remote Similarity 0.609 NPC478079
Remote Similarity 0.6083 NPC274089
Remote Similarity 0.6083 NPC191215
Remote Similarity 0.6083 NPC473498
Remote Similarity 0.6083 NPC471447
Remote Similarity 0.608 NPC33742
Remote Similarity 0.6078 NPC276699
Remote Similarity 0.6074 NPC255447
Remote Similarity 0.6066 NPC158854
Remote Similarity 0.6058 NPC12857
Remote Similarity 0.605 NPC88267
Remote Similarity 0.605 NPC113326
Remote Similarity 0.605 NPC224610
Remote Similarity 0.605 NPC194390
Remote Similarity 0.605 NPC275467
Remote Similarity 0.6047 NPC200964
Remote Similarity 0.6047 NPC476990
Remote Similarity 0.6045 NPC111428
Remote Similarity 0.6042 NPC113670
Remote Similarity 0.604 NPC54269
Remote Similarity 0.602 NPC267443
Remote Similarity 0.6 NPC211551
Remote Similarity 0.6 NPC200589
Remote Similarity 0.6 NPC246588
Remote Similarity 0.6 NPC276949
Remote Similarity 0.6 NPC159661
Remote Similarity 0.6 NPC210849
Remote Similarity 0.6 NPC35850
Remote Similarity 0.6 NPC316896
Remote Similarity 0.6 NPC229235
Remote Similarity 0.6 NPC202521
Remote Similarity 0.6 NPC135924
Remote Similarity 0.5985 NPC285394
Remote Similarity 0.5984 NPC315276
Remote Similarity 0.5984 NPC14672
Remote Similarity 0.5984 NPC164802
Remote Similarity 0.5984 NPC285926
Remote Similarity 0.598 NPC112609
Remote Similarity 0.598 NPC113000
Remote Similarity 0.598 NPC299134
Remote Similarity 0.598 NPC122327
Remote Similarity 0.5979 NPC32312
Remote Similarity 0.5979 NPC198023
Remote Similarity 0.5979 NPC155172
Remote Similarity 0.5968 NPC475013
Remote Similarity 0.5966 NPC474430
Remote Similarity 0.5962 NPC249018
Remote Similarity 0.5962 NPC3190
Remote Similarity 0.5962 NPC290638
Remote Similarity 0.5956 NPC259665
Remote Similarity 0.5956 NPC126859
Remote Similarity 0.5956 NPC89769
Remote Similarity 0.5954 NPC169485
Remote Similarity 0.5954 NPC84281
Remote Similarity 0.5954 NPC213126
Remote Similarity 0.5954 NPC252878
Remote Similarity 0.5954 NPC291027
Remote Similarity 0.5954 NPC317474
Remote Similarity 0.5943 NPC164449
Remote Similarity 0.5943 NPC184030
Remote Similarity 0.5943 NPC475289
Remote Similarity 0.5943 NPC475573
Remote Similarity 0.594 NPC101719
Remote Similarity 0.5932 NPC214200
Remote Similarity 0.5932 NPC316797
Remote Similarity 0.5932 NPC228400
Remote Similarity 0.5926 NPC477770
Remote Similarity 0.5926 NPC268763
Remote Similarity 0.5926 NPC66177
Remote Similarity 0.5926 NPC8305
Remote Similarity 0.5923 NPC302169
Remote Similarity 0.5913 NPC256452
Remote Similarity 0.5912 NPC257390
Remote Similarity 0.5909 NPC6975
Remote Similarity 0.5909 NPC46427
Remote Similarity 0.59 NPC213570
Remote Similarity 0.59 NPC139416
Remote Similarity 0.59 NPC246822
Remote Similarity 0.5887 NPC319579
Remote Similarity 0.5876 NPC88566
Remote Similarity 0.5876 NPC45756
Remote Similarity 0.5873 NPC187036
Remote Similarity 0.5873 NPC476048
Remote Similarity 0.5873 NPC296163
Remote Similarity 0.587 NPC313663
Remote Similarity 0.5865 NPC222466
Remote Similarity 0.5854 NPC24101
Remote Similarity 0.5854 NPC96224
Remote Similarity 0.5852 NPC476950
Remote Similarity 0.585 NPC321617
Remote Similarity 0.5845 NPC243162
Remote Similarity 0.5842 NPC72670
Remote Similarity 0.5833 NPC73637
Remote Similarity 0.5833 NPC202613
Remote Similarity 0.5833 NPC471317
Remote Similarity 0.5833 NPC121478
Remote Similarity 0.5833 NPC471310
Remote Similarity 0.5826 NPC474974
Remote Similarity 0.582 NPC327481
Remote Similarity 0.5816 NPC291066
Remote Similarity 0.581 NPC325662
Remote Similarity 0.581 NPC98269

Drug Structure

External Identifiers

TTD   DNC010648
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   73333
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  401.23
ALogP  0.9213
MLogP  3.33
XLogP  6.828
HDA  4
HBD  1
Rotatable Bonds  12
TPSA  39.07
RO5 Violation  1