Drug Information

Drug ID:  NPD5896
Drug Name:  
Molecular Formula:  C24H26FN3O2
Canonical SMILES:  COc1ccc2c(c1)c(ccc2)N1CCN(CC1)CCNC(=O)c1ccc(cc1)F
Standard InCHI:  InChI=1S/C24H26FN3O2/c1-30-21-10-7-18-3-2-4-23(22(18)17-21)28-15-13-27(14-16-28)12-11-26-24(29)19-5-8-20(25)9-6-19/h2-10,17H,11-16H2,1H3,(H,26,29)
Standard InCHIKey:  IFMQODYDAUKKEN-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5896

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 0.8105 NPC5374
Intermediate Similarity 0.7958 NPC71124
Intermediate Similarity 0.7908 NPC308943
Intermediate Similarity 0.7908 NPC222561
Intermediate Similarity 0.7842 NPC254957
Intermediate Similarity 0.7797 NPC93653
Intermediate Similarity 0.7755 NPC207971
Intermediate Similarity 0.7742 NPC314659
Intermediate Similarity 0.7716 NPC268077
Intermediate Similarity 0.7688 NPC197335
Intermediate Similarity 0.7635 NPC55470
Intermediate Similarity 0.7635 NPC298449
Intermediate Similarity 0.76 NPC207873
Intermediate Similarity 0.76 NPC100573
Intermediate Similarity 0.7527 NPC285941
Intermediate Similarity 0.7526 NPC87391
Intermediate Similarity 0.75 NPC472163
Intermediate Similarity 0.75 NPC100863
Intermediate Similarity 0.7447 NPC85613
Intermediate Similarity 0.7447 NPC283810
Intermediate Similarity 0.744 NPC266425
Intermediate Similarity 0.7436 NPC198401
Intermediate Similarity 0.7396 NPC21425
Intermediate Similarity 0.7377 NPC299582
Intermediate Similarity 0.7354 NPC5167
Intermediate Similarity 0.7347 NPC230313
Intermediate Similarity 0.7324 NPC157931
Intermediate Similarity 0.7323 NPC193906
Intermediate Similarity 0.7323 NPC23080
Intermediate Similarity 0.7323 NPC17677
Intermediate Similarity 0.7316 NPC190461
Intermediate Similarity 0.7292 NPC473007
Intermediate Similarity 0.7291 NPC478075
Intermediate Similarity 0.7286 NPC323969
Intermediate Similarity 0.7273 NPC73280
Intermediate Similarity 0.7263 NPC287588
Intermediate Similarity 0.7255 NPC90185
Intermediate Similarity 0.7254 NPC116007
Intermediate Similarity 0.7254 NPC276674
Intermediate Similarity 0.7254 NPC33902
Intermediate Similarity 0.7243 NPC257851
Intermediate Similarity 0.7222 NPC119669
Intermediate Similarity 0.7209 NPC471762
Intermediate Similarity 0.7202 NPC249405
Intermediate Similarity 0.7189 NPC49547
Intermediate Similarity 0.7189 NPC24954
Intermediate Similarity 0.7184 NPC470020
Intermediate Similarity 0.7173 NPC70092
Intermediate Similarity 0.7173 NPC222524
Intermediate Similarity 0.7172 NPC243626
Intermediate Similarity 0.7164 NPC138830
Intermediate Similarity 0.7158 NPC301163
Intermediate Similarity 0.7157 NPC473004
Intermediate Similarity 0.715 NPC179704
Intermediate Similarity 0.7143 NPC473008
Intermediate Similarity 0.7129 NPC471489
Intermediate Similarity 0.7128 NPC471648
Intermediate Similarity 0.7116 NPC470018
Intermediate Similarity 0.7114 NPC212163
Intermediate Similarity 0.7092 NPC320088
Intermediate Similarity 0.7091 NPC154922
Intermediate Similarity 0.7083 NPC74575
Intermediate Similarity 0.7079 NPC67904
Intermediate Similarity 0.7077 NPC83511
Intermediate Similarity 0.7073 NPC477161
Intermediate Similarity 0.7071 NPC79213
Intermediate Similarity 0.7059 NPC473460
Intermediate Similarity 0.7059 NPC41216
Intermediate Similarity 0.7056 NPC312531
Intermediate Similarity 0.7056 NPC474059
Intermediate Similarity 0.7056 NPC473569
Intermediate Similarity 0.7051 NPC66777
Intermediate Similarity 0.7044 NPC295676
Intermediate Similarity 0.7037 NPC471604
Intermediate Similarity 0.702 NPC22476
Intermediate Similarity 0.702 NPC1820
Intermediate Similarity 0.7016 NPC471743
Intermediate Similarity 0.7 NPC307640
Remote Similarity 0.6981 NPC313327
Remote Similarity 0.6973 NPC203784
Remote Similarity 0.6973 NPC170503
Remote Similarity 0.6973 NPC126519
Remote Similarity 0.697 NPC474904
Remote Similarity 0.697 NPC45389
Remote Similarity 0.697 NPC174629
Remote Similarity 0.6963 NPC472099
Remote Similarity 0.6961 NPC144691
Remote Similarity 0.6952 NPC135006
Remote Similarity 0.6949 NPC470925
Remote Similarity 0.6947 NPC208522
Remote Similarity 0.6946 NPC241263
Remote Similarity 0.6942 NPC156728
Remote Similarity 0.6942 NPC244606
Remote Similarity 0.6942 NPC473422
Remote Similarity 0.6933 NPC113455
Remote Similarity 0.6923 NPC470317
Remote Similarity 0.692 NPC41501
Remote Similarity 0.6919 NPC169387
Remote Similarity 0.6919 NPC477259
Remote Similarity 0.6912 NPC115588
Remote Similarity 0.6912 NPC122886
Remote Similarity 0.691 NPC308197
Remote Similarity 0.6905 NPC217277
Remote Similarity 0.6901 NPC305984
Remote Similarity 0.6898 NPC257763
Remote Similarity 0.6897 NPC234933
Remote Similarity 0.6891 NPC4669
Remote Similarity 0.689 NPC477160
Remote Similarity 0.6884 NPC208890
Remote Similarity 0.6882 NPC57512
Remote Similarity 0.6872 NPC159815
Remote Similarity 0.6872 NPC10732
Remote Similarity 0.6866 NPC302001
Remote Similarity 0.686 NPC475147
Remote Similarity 0.6859 NPC112336
Remote Similarity 0.6859 NPC474814
Remote Similarity 0.6857 NPC25961
Remote Similarity 0.6856 NPC474815
Remote Similarity 0.6853 NPC49184
Remote Similarity 0.6842 NPC120239
Remote Similarity 0.684 NPC236668
Remote Similarity 0.6834 NPC477186
Remote Similarity 0.6834 NPC124626
Remote Similarity 0.6829 NPC25897
Remote Similarity 0.6829 NPC127178
Remote Similarity 0.6825 NPC153631
Remote Similarity 0.6823 NPC241055
Remote Similarity 0.6822 NPC126556
Remote Similarity 0.682 NPC210434
Remote Similarity 0.6816 NPC476220
Remote Similarity 0.6816 NPC114039
Remote Similarity 0.6816 NPC206109
Remote Similarity 0.6816 NPC160113
Remote Similarity 0.6816 NPC204970
Remote Similarity 0.6814 NPC112937
Remote Similarity 0.6813 NPC242000
Remote Similarity 0.6811 NPC476580
Remote Similarity 0.6809 NPC199737
Remote Similarity 0.6808 NPC146976
Remote Similarity 0.6806 NPC471778
Remote Similarity 0.6806 NPC225279
Remote Similarity 0.6804 NPC476436
Remote Similarity 0.68 NPC173295
Remote Similarity 0.6798 NPC470023
Remote Similarity 0.6796 NPC9373
Remote Similarity 0.6791 NPC77777
Remote Similarity 0.6789 NPC475393
Remote Similarity 0.6789 NPC471652
Remote Similarity 0.6789 NPC476569
Remote Similarity 0.6786 NPC121400
Remote Similarity 0.6786 NPC28368
Remote Similarity 0.6786 NPC270301
Remote Similarity 0.6782 NPC471825
Remote Similarity 0.6782 NPC78284
Remote Similarity 0.6781 NPC303374
Remote Similarity 0.6777 NPC471304
Remote Similarity 0.6774 NPC280799
Remote Similarity 0.6765 NPC316282
Remote Similarity 0.6765 NPC470021
Remote Similarity 0.6763 NPC473005
Remote Similarity 0.6761 NPC473006
Remote Similarity 0.6757 NPC81733
Remote Similarity 0.6757 NPC326316
Remote Similarity 0.6755 NPC79328
Remote Similarity 0.6754 NPC142385
Remote Similarity 0.6751 NPC99723
Remote Similarity 0.675 NPC477998
Remote Similarity 0.6746 NPC261388
Remote Similarity 0.6745 NPC82541
Remote Similarity 0.6743 NPC144452
Remote Similarity 0.6742 NPC194740
Remote Similarity 0.6741 NPC253675
Remote Similarity 0.6739 NPC60538
Remote Similarity 0.6739 NPC207824
Remote Similarity 0.6738 NPC80129
Remote Similarity 0.6738 NPC187022
Remote Similarity 0.673 NPC475133
Remote Similarity 0.6726 NPC473186
Remote Similarity 0.6725 NPC250476
Remote Similarity 0.6724 NPC137353
Remote Similarity 0.6721 NPC144863
Remote Similarity 0.6721 NPC90844
Remote Similarity 0.6721 NPC253883
Remote Similarity 0.6721 NPC95075
Remote Similarity 0.672 NPC7393
Remote Similarity 0.6719 NPC35627
Remote Similarity 0.6719 NPC86144
Remote Similarity 0.6719 NPC304659
Remote Similarity 0.6719 NPC476573
Remote Similarity 0.6719 NPC81247
Remote Similarity 0.6716 NPC313293
Remote Similarity 0.6716 NPC5630
Remote Similarity 0.6716 NPC162653
Remote Similarity 0.6716 NPC477258
Remote Similarity 0.6714 NPC198160
Remote Similarity 0.6714 NPC16249
Remote Similarity 0.6712 NPC24019
Remote Similarity 0.6711 NPC72905
Remote Similarity 0.6711 NPC470017
Remote Similarity 0.671 NPC270515

Drug Structure

External Identifiers

TTD   DIB015804
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   131906
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  407.20
ALogP  -0.1109
MLogP  3.44
XLogP  4.409
HDA  4
HBD  1
Rotatable Bonds  9
TPSA  44.81
RO5 Violation  0