Drug Information

Drug ID:  NPD4021
Drug Name:  Odelepran
Molecular Formula:  C20H24FN3O3
Canonical SMILES:  Fc1cc(CNCCC2CCOCC2)ccc1Oc1ccc(cn1)C(=N)O
Standard InCHI:  InChI=1S/C20H24FN3O3/c21-17-11-15(12-23-8-5-14-6-9-26-10-7-14)1-3-18(17)27-19-4-2-16(13-24-19)20(22)25/h1-4,11,13-14,23H,5-10,12H2,(H2,22,25)
Standard InCHIKey:  QWNDOCKIKKQJNN-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4021

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 NPC289786
Intermediate Similarity 0.8182 NPC473053
Intermediate Similarity 0.791 NPC471178
Intermediate Similarity 0.7697 NPC471177
Intermediate Similarity 0.7697 NPC124542
Intermediate Similarity 0.7697 NPC59779
Intermediate Similarity 0.7634 NPC470474
Intermediate Similarity 0.7576 NPC329708
Intermediate Similarity 0.7576 NPC165349
Intermediate Similarity 0.7576 NPC274291
Intermediate Similarity 0.7576 NPC264166
Intermediate Similarity 0.7576 NPC118832
Intermediate Similarity 0.7576 NPC47059
Intermediate Similarity 0.7513 NPC307963
Intermediate Similarity 0.7487 NPC224928
Intermediate Similarity 0.7487 NPC285558
Intermediate Similarity 0.7461 NPC195268
Intermediate Similarity 0.7461 NPC133140
Intermediate Similarity 0.7459 NPC473057
Intermediate Similarity 0.7457 NPC471323
Intermediate Similarity 0.744 NPC213530
Intermediate Similarity 0.744 NPC193267
Intermediate Similarity 0.7436 NPC251090
Intermediate Similarity 0.7403 NPC177404
Intermediate Similarity 0.7391 NPC473822
Intermediate Similarity 0.738 NPC283152
Intermediate Similarity 0.7379 NPC288349
Intermediate Similarity 0.7377 NPC108469
Intermediate Similarity 0.7376 NPC475910
Intermediate Similarity 0.7374 NPC315957
Intermediate Similarity 0.7366 NPC266931
Intermediate Similarity 0.7363 NPC97367
Intermediate Similarity 0.7358 NPC76748
Intermediate Similarity 0.7354 NPC161887
Intermediate Similarity 0.7337 NPC232727
Intermediate Similarity 0.732 NPC469390
Intermediate Similarity 0.732 NPC92111
Intermediate Similarity 0.7317 NPC112206
Intermediate Similarity 0.7317 NPC202605
Intermediate Similarity 0.7306 NPC296527
Intermediate Similarity 0.7304 NPC167860
Intermediate Similarity 0.7304 NPC290689
Intermediate Similarity 0.7304 NPC11464
Intermediate Similarity 0.7304 NPC123976
Intermediate Similarity 0.7287 NPC96890
Intermediate Similarity 0.7282 NPC99666
Intermediate Similarity 0.7277 NPC472111
Intermediate Similarity 0.7277 NPC62069
Intermediate Similarity 0.7269 NPC255800
Intermediate Similarity 0.7269 NPC96584
Intermediate Similarity 0.7263 NPC219963
Intermediate Similarity 0.7256 NPC201508
Intermediate Similarity 0.7254 NPC46580
Intermediate Similarity 0.7236 NPC476578
Intermediate Similarity 0.7236 NPC476582
Intermediate Similarity 0.7236 NPC4071
Intermediate Similarity 0.7233 NPC316981
Intermediate Similarity 0.7228 NPC476581
Intermediate Similarity 0.7228 NPC36229
Intermediate Similarity 0.7228 NPC16452
Intermediate Similarity 0.7204 NPC310118
Intermediate Similarity 0.7202 NPC61350
Intermediate Similarity 0.7198 NPC469592
Intermediate Similarity 0.7198 NPC471080
Intermediate Similarity 0.7194 NPC324149
Intermediate Similarity 0.7186 NPC306397
Intermediate Similarity 0.7173 NPC266551
Intermediate Similarity 0.7172 NPC13880
Intermediate Similarity 0.7166 NPC121658
Intermediate Similarity 0.7166 NPC14651
Intermediate Similarity 0.715 NPC287437
Intermediate Similarity 0.7143 NPC138018
Intermediate Similarity 0.7143 NPC469594
Intermediate Similarity 0.7143 NPC288943
Intermediate Similarity 0.7143 NPC470500
Intermediate Similarity 0.7129 NPC170114
Intermediate Similarity 0.7116 NPC110151
Intermediate Similarity 0.7115 NPC162530
Intermediate Similarity 0.7114 NPC176538
Intermediate Similarity 0.7114 NPC477019
Intermediate Similarity 0.7114 NPC329747
Intermediate Similarity 0.7112 NPC476518
Intermediate Similarity 0.7087 NPC469589
Intermediate Similarity 0.7083 NPC165370
Intermediate Similarity 0.7083 NPC212125
Intermediate Similarity 0.7081 NPC470549
Intermediate Similarity 0.7079 NPC31930
Intermediate Similarity 0.7072 NPC26872
Intermediate Similarity 0.7071 NPC279401
Intermediate Similarity 0.7071 NPC226202
Intermediate Similarity 0.7071 NPC79293
Intermediate Similarity 0.7065 NPC63338
Intermediate Similarity 0.7065 NPC322976
Intermediate Similarity 0.7065 NPC324203
Intermediate Similarity 0.7062 NPC314002
Intermediate Similarity 0.7049 NPC26850
Intermediate Similarity 0.7047 NPC220765
Intermediate Similarity 0.7045 NPC295228
Intermediate Similarity 0.7044 NPC291535
Intermediate Similarity 0.7044 NPC475085
Intermediate Similarity 0.7044 NPC475112
Intermediate Similarity 0.7042 NPC60621
Intermediate Similarity 0.703 NPC121772
Intermediate Similarity 0.703 NPC234197
Intermediate Similarity 0.703 NPC19872
Intermediate Similarity 0.7028 NPC168209
Intermediate Similarity 0.7026 NPC171171
Intermediate Similarity 0.7024 NPC323345
Intermediate Similarity 0.7024 NPC476106
Intermediate Similarity 0.7024 NPC470164
Intermediate Similarity 0.7019 NPC208284
Intermediate Similarity 0.7016 NPC184964
Intermediate Similarity 0.7011 NPC84508
Intermediate Similarity 0.701 NPC84478
Intermediate Similarity 0.701 NPC475774
Intermediate Similarity 0.701 NPC204717
Intermediate Similarity 0.701 NPC469440
Intermediate Similarity 0.701 NPC223427
Intermediate Similarity 0.7009 NPC122463
Remote Similarity 0.6996 NPC99891
Remote Similarity 0.6995 NPC174049
Remote Similarity 0.699 NPC66083
Remote Similarity 0.699 NPC313189
Remote Similarity 0.6989 NPC474217
Remote Similarity 0.6989 NPC263439
Remote Similarity 0.6986 NPC202768
Remote Similarity 0.6986 NPC53069
Remote Similarity 0.6986 NPC26679
Remote Similarity 0.6986 NPC296482
Remote Similarity 0.6981 NPC173080
Remote Similarity 0.6979 NPC232340
Remote Similarity 0.6976 NPC210256
Remote Similarity 0.6971 NPC5145
Remote Similarity 0.6967 NPC8022
Remote Similarity 0.6967 NPC470799
Remote Similarity 0.6965 NPC243834
Remote Similarity 0.6965 NPC70956
Remote Similarity 0.6954 NPC110741
Remote Similarity 0.6954 NPC29702
Remote Similarity 0.6947 NPC111624
Remote Similarity 0.6947 NPC259545
Remote Similarity 0.6946 NPC329793
Remote Similarity 0.6943 NPC168486
Remote Similarity 0.6943 NPC222592
Remote Similarity 0.6942 NPC475841
Remote Similarity 0.6942 NPC474145
Remote Similarity 0.6935 NPC141915
Remote Similarity 0.6935 NPC71079
Remote Similarity 0.6935 NPC114335
Remote Similarity 0.6935 NPC280964
Remote Similarity 0.6931 NPC72211
Remote Similarity 0.6931 NPC127085
Remote Similarity 0.693 NPC280272
Remote Similarity 0.693 NPC175150
Remote Similarity 0.693 NPC243633
Remote Similarity 0.6923 NPC174758
Remote Similarity 0.6911 NPC312872
Remote Similarity 0.6909 NPC469554
Remote Similarity 0.6908 NPC193238
Remote Similarity 0.6908 NPC135549
Remote Similarity 0.6908 NPC475835
Remote Similarity 0.6905 NPC96405
Remote Similarity 0.6905 NPC171409
Remote Similarity 0.6903 NPC78609
Remote Similarity 0.6902 NPC315257
Remote Similarity 0.69 NPC329541
Remote Similarity 0.6895 NPC469792
Remote Similarity 0.6889 NPC161292
Remote Similarity 0.6887 NPC477110
Remote Similarity 0.6882 NPC25899
Remote Similarity 0.6881 NPC473814
Remote Similarity 0.6881 NPC267928
Remote Similarity 0.6881 NPC77555
Remote Similarity 0.6881 NPC74153
Remote Similarity 0.6881 NPC78767
Remote Similarity 0.6878 NPC319456
Remote Similarity 0.6875 NPC476465
Remote Similarity 0.6875 NPC203754
Remote Similarity 0.6875 NPC150048
Remote Similarity 0.6875 NPC470931
Remote Similarity 0.6875 NPC18348
Remote Similarity 0.6869 NPC44354
Remote Similarity 0.6866 NPC326634
Remote Similarity 0.6866 NPC93390
Remote Similarity 0.6864 NPC151489
Remote Similarity 0.6863 NPC249040
Remote Similarity 0.6862 NPC85918
Remote Similarity 0.6848 NPC63562
Remote Similarity 0.6845 NPC48192
Remote Similarity 0.6845 NPC245816
Remote Similarity 0.6845 NPC476138
Remote Similarity 0.6842 NPC314940
Remote Similarity 0.6842 NPC473764
Remote Similarity 0.6842 NPC256828
Remote Similarity 0.6842 NPC185782
Remote Similarity 0.6837 NPC472099
Remote Similarity 0.6833 NPC101543
Remote Similarity 0.6832 NPC242209
Remote Similarity 0.6832 NPC70259
Remote Similarity 0.683 NPC11408

Drug Structure

External Identifiers

TTD   DIB014666
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  373.18
ALogP  -1.4542
MLogP  2.89
XLogP  3.599
HDA  5
HBD  3
Rotatable Bonds  10
TPSA  87.46
RO5 Violation  0