Drug Information

Drug ID:  NPD4080
Drug Name:  RP-58802B
Molecular Formula:  C20H25N3O3
Canonical SMILES:  COc1cc(ccc1O)C(CNC(CCn1cnc2c1cccc2)C)O
Standard InCHI:  InChI=1S/C20H25N3O3/c1-14(9-10-23-13-22-16-5-3-4-6-17(16)23)21-12-19(25)15-7-8-18(24)20(11-15)26-2/h3-8,11,13-14,19,21,24-25H,9-10,12H2,1-2H3
Standard InCHIKey:  NKKPVWPMPWLEMY-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4080

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 0.8261 NPC477795
Intermediate Similarity 0.8261 NPC477806
Intermediate Similarity 0.8261 NPC477805
Intermediate Similarity 0.8261 NPC477796
Intermediate Similarity 0.8222 NPC160666
Intermediate Similarity 0.8018 NPC308906
Intermediate Similarity 0.7857 NPC250178
Intermediate Similarity 0.7793 NPC266931
Intermediate Similarity 0.7783 NPC242923
Intermediate Similarity 0.7763 NPC35761
Intermediate Similarity 0.7699 NPC136924
Intermediate Similarity 0.7662 NPC237978
Intermediate Similarity 0.7635 NPC472067
Intermediate Similarity 0.7635 NPC472066
Intermediate Similarity 0.7635 NPC472031
Intermediate Similarity 0.7625 NPC472068
Intermediate Similarity 0.7598 NPC46970
Intermediate Similarity 0.7468 NPC295228
Intermediate Similarity 0.7434 NPC316981
Intermediate Similarity 0.7406 NPC30540
Intermediate Similarity 0.7403 NPC17305
Intermediate Similarity 0.738 NPC12100
Intermediate Similarity 0.7371 NPC280272
Intermediate Similarity 0.7281 NPC471603
Intermediate Similarity 0.7281 NPC202605
Intermediate Similarity 0.7281 NPC112206
Intermediate Similarity 0.7273 NPC469594
Intermediate Similarity 0.7265 NPC135887
Intermediate Similarity 0.7265 NPC199277
Intermediate Similarity 0.726 NPC280638
Intermediate Similarity 0.7254 NPC284141
Intermediate Similarity 0.7249 NPC471080
Intermediate Similarity 0.7249 NPC469592
Intermediate Similarity 0.7247 NPC56271
Intermediate Similarity 0.7232 NPC223427
Intermediate Similarity 0.7225 NPC469589
Intermediate Similarity 0.7202 NPC217554
Intermediate Similarity 0.72 NPC470500
Intermediate Similarity 0.7198 NPC467439
Intermediate Similarity 0.7175 NPC25897
Intermediate Similarity 0.7173 NPC187145
Intermediate Similarity 0.7172 NPC295452
Intermediate Similarity 0.7172 NPC171393
Intermediate Similarity 0.7149 NPC473183
Intermediate Similarity 0.7143 NPC476997
Intermediate Similarity 0.7137 NPC473184
Intermediate Similarity 0.7119 NPC11408
Intermediate Similarity 0.7118 NPC5145
Intermediate Similarity 0.7113 NPC476996
Intermediate Similarity 0.7113 NPC476998
Intermediate Similarity 0.7102 NPC39092
Intermediate Similarity 0.7101 NPC110151
Intermediate Similarity 0.7094 NPC193267
Intermediate Similarity 0.7094 NPC213530
Intermediate Similarity 0.708 NPC475774
Intermediate Similarity 0.7072 NPC251090
Intermediate Similarity 0.7071 NPC476994
Intermediate Similarity 0.7066 NPC223223
Intermediate Similarity 0.7059 NPC307963
Intermediate Similarity 0.7054 NPC476578
Intermediate Similarity 0.7054 NPC476582
Intermediate Similarity 0.7054 NPC4071
Intermediate Similarity 0.7048 NPC475070
Intermediate Similarity 0.7046 NPC130570
Intermediate Similarity 0.7043 NPC113369
Intermediate Similarity 0.7039 NPC8022
Intermediate Similarity 0.7039 NPC470799
Intermediate Similarity 0.7022 NPC315957
Intermediate Similarity 0.7022 NPC176538
Intermediate Similarity 0.7022 NPC477019
Intermediate Similarity 0.7018 NPC472111
Intermediate Similarity 0.7014 NPC99666
Intermediate Similarity 0.7014 NPC195268
Intermediate Similarity 0.7014 NPC133140
Intermediate Similarity 0.7012 NPC21461
Remote Similarity 0.6992 NPC132642
Remote Similarity 0.6992 NPC54066
Remote Similarity 0.6991 NPC232727
Remote Similarity 0.6987 NPC313189
Remote Similarity 0.6983 NPC26679
Remote Similarity 0.6979 NPC173080
Remote Similarity 0.6978 NPC18487
Remote Similarity 0.6974 NPC329708
Remote Similarity 0.6974 NPC264166
Remote Similarity 0.6974 NPC274291
Remote Similarity 0.6974 NPC210256
Remote Similarity 0.6974 NPC165349
Remote Similarity 0.6974 NPC47059
Remote Similarity 0.6974 NPC476581
Remote Similarity 0.6974 NPC36229
Remote Similarity 0.6974 NPC16452
Remote Similarity 0.6974 NPC118832
Remote Similarity 0.6968 NPC92111
Remote Similarity 0.6962 NPC310118
Remote Similarity 0.6962 NPC473317
Remote Similarity 0.6958 NPC323244
Remote Similarity 0.6957 NPC476465
Remote Similarity 0.6946 NPC125597
Remote Similarity 0.693 NPC245816
Remote Similarity 0.693 NPC476138
Remote Similarity 0.6923 NPC76748
Remote Similarity 0.692 NPC174049
Remote Similarity 0.6917 NPC314882
Remote Similarity 0.6916 NPC312872
Remote Similarity 0.6914 NPC328924
Remote Similarity 0.6914 NPC469554
Remote Similarity 0.691 NPC296482
Remote Similarity 0.691 NPC202768
Remote Similarity 0.691 NPC53069
Remote Similarity 0.6907 NPC473822
Remote Similarity 0.6906 NPC226202
Remote Similarity 0.6903 NPC128823
Remote Similarity 0.6901 NPC115595
Remote Similarity 0.6898 NPC272549
Remote Similarity 0.6897 NPC167860
Remote Similarity 0.6897 NPC123976
Remote Similarity 0.6894 NPC288349
Remote Similarity 0.6885 NPC96584
Remote Similarity 0.6885 NPC255800
Remote Similarity 0.6883 NPC475910
Remote Similarity 0.6878 NPC296527
Remote Similarity 0.6878 NPC472289
Remote Similarity 0.6875 NPC150447
Remote Similarity 0.6875 NPC326634
Remote Similarity 0.6875 NPC478006
Remote Similarity 0.6872 NPC201508
Remote Similarity 0.6872 NPC234197
Remote Similarity 0.687 NPC476995
Remote Similarity 0.6865 NPC51854
Remote Similarity 0.6862 NPC122463
Remote Similarity 0.6861 NPC79213
Remote Similarity 0.6861 NPC324149
Remote Similarity 0.6855 NPC99891
Remote Similarity 0.6853 NPC185782
Remote Similarity 0.6846 NPC315467
Remote Similarity 0.6842 NPC31930
Remote Similarity 0.684 NPC135549
Remote Similarity 0.684 NPC477633
Remote Similarity 0.6835 NPC204446
Remote Similarity 0.6825 NPC9729
Remote Similarity 0.6824 NPC11464
Remote Similarity 0.682 NPC478009
Remote Similarity 0.6818 NPC107160
Remote Similarity 0.6818 NPC473185
Remote Similarity 0.6816 NPC473182
Remote Similarity 0.6814 NPC243834
Remote Similarity 0.6814 NPC70956
Remote Similarity 0.6809 NPC162530
Remote Similarity 0.68 NPC316756
Remote Similarity 0.6798 NPC19872
Remote Similarity 0.679 NPC314954
Remote Similarity 0.6789 NPC208898
Remote Similarity 0.6787 NPC171171
Remote Similarity 0.6787 NPC204385
Remote Similarity 0.6777 NPC24370
Remote Similarity 0.6777 NPC319232
Remote Similarity 0.6766 NPC171409
Remote Similarity 0.6766 NPC203168
Remote Similarity 0.6766 NPC96405
Remote Similarity 0.6758 NPC206201
Remote Similarity 0.6758 NPC161887
Remote Similarity 0.6758 NPC144114
Remote Similarity 0.6758 NPC219963
Remote Similarity 0.6754 NPC476167
Remote Similarity 0.6753 NPC285558
Remote Similarity 0.6752 NPC290689
Remote Similarity 0.675 NPC60621
Remote Similarity 0.6748 NPC323752
Remote Similarity 0.6743 NPC314056
Remote Similarity 0.6742 NPC314002
Remote Similarity 0.674 NPC77555
Remote Similarity 0.6739 NPC66815
Remote Similarity 0.6738 NPC82548
Remote Similarity 0.6734 NPC28945
Remote Similarity 0.6725 NPC329747
Remote Similarity 0.6725 NPC121772
Remote Similarity 0.6725 NPC249040
Remote Similarity 0.6724 NPC476106
Remote Similarity 0.6722 NPC470501
Remote Similarity 0.6722 NPC118121
Remote Similarity 0.6711 NPC127085
Remote Similarity 0.6711 NPC192315
Remote Similarity 0.6709 NPC174758
Remote Similarity 0.6707 NPC101543
Remote Similarity 0.6707 NPC82472
Remote Similarity 0.6697 NPC204717
Remote Similarity 0.6695 NPC193777
Remote Similarity 0.6695 NPC303658
Remote Similarity 0.6695 NPC94157
Remote Similarity 0.6695 NPC474595
Remote Similarity 0.6692 NPC478010
Remote Similarity 0.6692 NPC478011
Remote Similarity 0.6681 NPC219664
Remote Similarity 0.668 NPC471614
Remote Similarity 0.668 NPC470502
Remote Similarity 0.668 NPC74619
Remote Similarity 0.6667 NPC267928
Remote Similarity 0.6667 NPC271215
Remote Similarity 0.6667 NPC476287
Remote Similarity 0.6667 NPC478013

Drug Structure

External Identifiers

TTD   DIB009195
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  355.19
ALogP  -1.6939
MLogP  3
XLogP  2.56
HDA  4
HBD  3
Rotatable Bonds  12
TPSA  79.54
RO5 Violation  0