Drug Information

Drug ID:  NPD5863
Drug Name:  
Molecular Formula:  C24H24FN3O2
Canonical SMILES:  Fc1ccc(cc1)c1cncc(c1)CN1CCN(CC1)c1cccc2c1OCCO2
Standard InCHI:  InChI=1S/C24H24FN3O2/c25-21-6-4-19(5-7-21)20-14-18(15-26-16-20)17-27-8-10-28(11-9-27)22-2-1-3-23-24(22)30-13-12-29-23/h1-7,14-16H,8-13,17H2
Standard InCHIKey:  IUVSEUFHPNITEQ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5863

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 0.8069 NPC36229
Intermediate Similarity 0.8069 NPC16452
Intermediate Similarity 0.8069 NPC476581
Intermediate Similarity 0.8049 NPC290689
Intermediate Similarity 0.801 NPC31930
Intermediate Similarity 0.8 NPC476582
Intermediate Similarity 0.8 NPC476578
Intermediate Similarity 0.8 NPC4071
Intermediate Similarity 0.7879 NPC133140
Intermediate Similarity 0.7879 NPC195268
Intermediate Similarity 0.7847 NPC162530
Intermediate Similarity 0.7799 NPC112206
Intermediate Similarity 0.7799 NPC202768
Intermediate Similarity 0.7799 NPC296482
Intermediate Similarity 0.7799 NPC53069
Intermediate Similarity 0.7799 NPC202605
Intermediate Similarity 0.7736 NPC473513
Intermediate Similarity 0.7729 NPC313189
Intermediate Similarity 0.7714 NPC171409
Intermediate Similarity 0.7714 NPC96405
Intermediate Similarity 0.77 NPC173080
Intermediate Similarity 0.7644 NPC135549
Intermediate Similarity 0.7626 NPC314954
Intermediate Similarity 0.761 NPC477019
Intermediate Similarity 0.7602 NPC118776
Intermediate Similarity 0.7557 NPC201508
Intermediate Similarity 0.7536 NPC123976
Intermediate Similarity 0.7536 NPC167860
Intermediate Similarity 0.7524 NPC234197
Intermediate Similarity 0.7489 NPC255800
Intermediate Similarity 0.7489 NPC96584
Intermediate Similarity 0.7464 NPC285558
Intermediate Similarity 0.7463 NPC267928
Intermediate Similarity 0.7444 NPC469554
Intermediate Similarity 0.7419 NPC17565
Intermediate Similarity 0.7416 NPC475774
Intermediate Similarity 0.7406 NPC469589
Intermediate Similarity 0.74 NPC20249
Intermediate Similarity 0.7383 NPC26679
Intermediate Similarity 0.7381 NPC329708
Intermediate Similarity 0.7381 NPC274291
Intermediate Similarity 0.7381 NPC264166
Intermediate Similarity 0.7381 NPC118832
Intermediate Similarity 0.7381 NPC47059
Intermediate Similarity 0.7381 NPC165349
Intermediate Similarity 0.7376 NPC110741
Intermediate Similarity 0.7373 NPC473822
Intermediate Similarity 0.7364 NPC65277
Intermediate Similarity 0.735 NPC284559
Intermediate Similarity 0.7345 NPC295228
Intermediate Similarity 0.7339 NPC213530
Intermediate Similarity 0.7339 NPC193267
Intermediate Similarity 0.7339 NPC56271
Intermediate Similarity 0.7337 NPC470474
Intermediate Similarity 0.7333 NPC245816
Intermediate Similarity 0.7333 NPC476138
Intermediate Similarity 0.733 NPC473053
Intermediate Similarity 0.7324 NPC174758
Intermediate Similarity 0.7324 NPC174672
Intermediate Similarity 0.7321 NPC232727
Intermediate Similarity 0.7321 NPC470586
Intermediate Similarity 0.7306 NPC471178
Intermediate Similarity 0.7302 NPC251160
Intermediate Similarity 0.7294 NPC100079
Intermediate Similarity 0.7294 NPC23614
Intermediate Similarity 0.7289 NPC101543
Intermediate Similarity 0.7277 NPC287208
Intermediate Similarity 0.7273 NPC19872
Intermediate Similarity 0.7269 NPC149471
Intermediate Similarity 0.7269 NPC271215
Intermediate Similarity 0.7269 NPC476287
Intermediate Similarity 0.7264 NPC472111
Intermediate Similarity 0.7259 NPC312872
Intermediate Similarity 0.7243 NPC185782
Intermediate Similarity 0.7235 NPC235076
Intermediate Similarity 0.7233 NPC289786
Intermediate Similarity 0.7233 NPC226202
Intermediate Similarity 0.7225 NPC287437
Intermediate Similarity 0.7222 NPC264176
Intermediate Similarity 0.7217 NPC99891
Intermediate Similarity 0.7209 NPC188420
Intermediate Similarity 0.7202 NPC177404
Intermediate Similarity 0.719 NPC315957
Intermediate Similarity 0.7189 NPC469592
Intermediate Similarity 0.7189 NPC471080
Intermediate Similarity 0.7189 NPC236668
Intermediate Similarity 0.7182 NPC46451
Intermediate Similarity 0.7179 NPC270515
Intermediate Similarity 0.7162 NPC280272
Intermediate Similarity 0.7157 NPC258773
Intermediate Similarity 0.7156 NPC146976
Intermediate Similarity 0.7143 NPC1527
Intermediate Similarity 0.7135 NPC26850
Intermediate Similarity 0.713 NPC219664
Intermediate Similarity 0.7123 NPC274982
Intermediate Similarity 0.7123 NPC66815
Intermediate Similarity 0.7116 NPC308392
Intermediate Similarity 0.7113 NPC124542
Intermediate Similarity 0.7113 NPC59779
Intermediate Similarity 0.7113 NPC471177
Intermediate Similarity 0.7108 NPC204385
Intermediate Similarity 0.7107 NPC476518
Intermediate Similarity 0.7105 NPC329631
Intermediate Similarity 0.7103 NPC470164
Intermediate Similarity 0.7103 NPC323345
Intermediate Similarity 0.708 NPC476997
Intermediate Similarity 0.7079 NPC219963
Intermediate Similarity 0.7071 NPC14651
Intermediate Similarity 0.7071 NPC121658
Intermediate Similarity 0.7064 NPC203168
Intermediate Similarity 0.7064 NPC316981
Intermediate Similarity 0.7059 NPC469594
Intermediate Similarity 0.7051 NPC472434
Intermediate Similarity 0.7048 NPC476998
Intermediate Similarity 0.7048 NPC476996
Intermediate Similarity 0.7045 NPC8022
Intermediate Similarity 0.7045 NPC470799
Intermediate Similarity 0.7037 NPC18348
Intermediate Similarity 0.7037 NPC475910
Intermediate Similarity 0.7037 NPC82548
Intermediate Similarity 0.7032 NPC266931
Intermediate Similarity 0.7031 NPC141053
Intermediate Similarity 0.7028 NPC11017
Intermediate Similarity 0.7028 NPC176538
Intermediate Similarity 0.7028 NPC329747
Intermediate Similarity 0.7018 NPC476999
Intermediate Similarity 0.7018 NPC475253
Intermediate Similarity 0.7015 NPC283152
Intermediate Similarity 0.7013 NPC473183
Intermediate Similarity 0.7009 NPC118121
Intermediate Similarity 0.7009 NPC122463
Intermediate Similarity 0.7004 NPC476994
Intermediate Similarity 0.7 NPC473184
Intermediate Similarity 0.7 NPC13880
Remote Similarity 0.6996 NPC174049
Remote Similarity 0.6995 NPC266551
Remote Similarity 0.6995 NPC161887
Remote Similarity 0.6995 NPC206201
Remote Similarity 0.699 NPC97367
Remote Similarity 0.6982 NPC204446
Remote Similarity 0.698 NPC472168
Remote Similarity 0.6979 NPC26872
Remote Similarity 0.6978 NPC322482
Remote Similarity 0.6977 NPC470930
Remote Similarity 0.6974 NPC469792
Remote Similarity 0.6968 NPC477110
Remote Similarity 0.6967 NPC132385
Remote Similarity 0.6964 NPC310118
Remote Similarity 0.696 NPC110151
Remote Similarity 0.6959 NPC470931
Remote Similarity 0.695 NPC111624
Remote Similarity 0.6948 NPC121772
Remote Similarity 0.6933 NPC216612
Remote Similarity 0.6933 NPC26543
Remote Similarity 0.6933 NPC210434
Remote Similarity 0.692 NPC128115
Remote Similarity 0.6916 NPC470018
Remote Similarity 0.6913 NPC49547
Remote Similarity 0.691 NPC30540
Remote Similarity 0.6909 NPC472098
Remote Similarity 0.6909 NPC94157
Remote Similarity 0.6904 NPC118511
Remote Similarity 0.6895 NPC470020
Remote Similarity 0.6895 NPC11464
Remote Similarity 0.6892 NPC170114
Remote Similarity 0.6892 NPC152768
Remote Similarity 0.6892 NPC288349
Remote Similarity 0.6892 NPC148183
Remote Similarity 0.689 NPC92111
Remote Similarity 0.6886 NPC74575
Remote Similarity 0.6884 NPC295898
Remote Similarity 0.6883 NPC180504
Remote Similarity 0.6881 NPC473432
Remote Similarity 0.6881 NPC203754
Remote Similarity 0.6881 NPC477111
Remote Similarity 0.6881 NPC150048
Remote Similarity 0.688 NPC41501
Remote Similarity 0.6867 NPC472061
Remote Similarity 0.6866 NPC471736
Remote Similarity 0.6864 NPC208284
Remote Similarity 0.6854 NPC72211
Remote Similarity 0.6852 NPC469440
Remote Similarity 0.6849 NPC472068
Remote Similarity 0.6847 NPC470549
Remote Similarity 0.6844 NPC472099
Remote Similarity 0.6842 NPC200888
Remote Similarity 0.6842 NPC214980
Remote Similarity 0.6842 NPC76748
Remote Similarity 0.6826 NPC24019
Remote Similarity 0.6825 NPC198673
Remote Similarity 0.6825 NPC307963
Remote Similarity 0.6818 NPC5145
Remote Similarity 0.6818 NPC472435
Remote Similarity 0.6814 NPC60621
Remote Similarity 0.6812 NPC473185
Remote Similarity 0.6812 NPC42591
Remote Similarity 0.6808 NPC224928
Remote Similarity 0.6802 NPC285635
Remote Similarity 0.68 NPC292958
Remote Similarity 0.6798 NPC288943

Drug Structure

External Identifiers

TTD   DCL000989
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9887537
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  405.19
ALogP  0.2791
MLogP  3.44
XLogP  3.742
HDA  3
HBD  0
Rotatable Bonds  5
TPSA  37.83
RO5 Violation  0