Drug Information

Drug ID:  NPD6251
Drug Name:  RP-69698
Molecular Formula:  C25H27N5O
Canonical SMILES:  CC(c1n[nH]nn1)(CCCCOc1cc(cc(n1)c1ccccc1)c1ccccc1)C
Standard InCHI:  InChI=1S/C25H27N5O/c1-25(2,24-27-29-30-28-24)15-9-10-16-31-23-18-21(19-11-5-3-6-12-19)17-22(26-23)20-13-7-4-8-14-20/h3-8,11-14,17-18H,9-10,15-16H2,1-2H3,(H,27,28,29,30)
Standard InCHIKey:  ZFDATWDBAKWOKP-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6251

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 0.7809 NPC26850
Intermediate Similarity 0.764 NPC26872
Intermediate Similarity 0.7553 NPC283152
Intermediate Similarity 0.754 NPC312872
Intermediate Similarity 0.7525 NPC72211
Intermediate Similarity 0.7513 NPC70259
Intermediate Similarity 0.7512 NPC223427
Intermediate Similarity 0.7475 NPC285558
Intermediate Similarity 0.7462 NPC43787
Intermediate Similarity 0.7462 NPC205934
Intermediate Similarity 0.7407 NPC56618
Intermediate Similarity 0.7396 NPC176127
Intermediate Similarity 0.7391 NPC177404
Intermediate Similarity 0.7371 NPC204385
Intermediate Similarity 0.7363 NPC11017
Intermediate Similarity 0.7363 NPC329747
Intermediate Similarity 0.7358 NPC84478
Intermediate Similarity 0.7344 NPC206201
Intermediate Similarity 0.734 NPC162484
Intermediate Similarity 0.7339 NPC180504
Intermediate Similarity 0.7327 NPC267423
Intermediate Similarity 0.7327 NPC476044
Intermediate Similarity 0.7323 NPC79293
Intermediate Similarity 0.7323 NPC279401
Intermediate Similarity 0.7316 NPC288943
Intermediate Similarity 0.7296 NPC242928
Intermediate Similarity 0.7291 NPC291535
Intermediate Similarity 0.7291 NPC475085
Intermediate Similarity 0.7291 NPC475112
Intermediate Similarity 0.7277 NPC329793
Intermediate Similarity 0.7268 NPC476106
Intermediate Similarity 0.726 NPC208284
Intermediate Similarity 0.7258 NPC118511
Intermediate Similarity 0.7254 NPC474798
Intermediate Similarity 0.7245 NPC66083
Intermediate Similarity 0.7231 NPC473189
Intermediate Similarity 0.7214 NPC243834
Intermediate Similarity 0.7214 NPC70956
Intermediate Similarity 0.7212 NPC123976
Intermediate Similarity 0.7212 NPC167860
Intermediate Similarity 0.7198 NPC470931
Intermediate Similarity 0.7192 NPC176538
Intermediate Similarity 0.7188 NPC211997
Intermediate Similarity 0.7184 NPC472111
Intermediate Similarity 0.7163 NPC473181
Intermediate Similarity 0.7157 NPC232727
Intermediate Similarity 0.715 NPC475190
Intermediate Similarity 0.7143 NPC287437
Intermediate Similarity 0.7135 NPC134586
Intermediate Similarity 0.7129 NPC199667
Intermediate Similarity 0.7115 NPC475910
Intermediate Similarity 0.7115 NPC476465
Intermediate Similarity 0.7114 NPC131017
Intermediate Similarity 0.71 NPC280964
Intermediate Similarity 0.71 NPC133140
Intermediate Similarity 0.71 NPC114335
Intermediate Similarity 0.71 NPC195268
Intermediate Similarity 0.71 NPC141915
Intermediate Similarity 0.7087 NPC475774
Intermediate Similarity 0.7087 NPC476138
Intermediate Similarity 0.7087 NPC245816
Intermediate Similarity 0.7085 NPC76748
Intermediate Similarity 0.7085 NPC471593
Intermediate Similarity 0.7081 NPC201697
Intermediate Similarity 0.7077 NPC118776
Intermediate Similarity 0.7071 NPC473177
Intermediate Similarity 0.707 NPC477533
Intermediate Similarity 0.7062 NPC473180
Intermediate Similarity 0.7062 NPC94157
Intermediate Similarity 0.7059 NPC128823
Intermediate Similarity 0.7053 NPC470930
Intermediate Similarity 0.705 NPC92111
Intermediate Similarity 0.7048 NPC471304
Intermediate Similarity 0.7048 NPC290689
Intermediate Similarity 0.7037 NPC477532
Intermediate Similarity 0.7035 NPC296527
Intermediate Similarity 0.7005 NPC62069
Intermediate Similarity 0.7005 NPC469440
Intermediate Similarity 0.7 NPC469589
Remote Similarity 0.6995 NPC470549
Remote Similarity 0.6981 NPC264176
Remote Similarity 0.6981 NPC472098
Remote Similarity 0.6981 NPC48353
Remote Similarity 0.698 NPC307963
Remote Similarity 0.6977 NPC96321
Remote Similarity 0.6977 NPC473041
Remote Similarity 0.6976 NPC4071
Remote Similarity 0.6976 NPC476578
Remote Similarity 0.6976 NPC476582
Remote Similarity 0.6967 NPC269367
Remote Similarity 0.6965 NPC469390
Remote Similarity 0.6963 NPC170114
Remote Similarity 0.6961 NPC267928
Remote Similarity 0.6952 NPC82548
Remote Similarity 0.6948 NPC469592
Remote Similarity 0.6948 NPC471080
Remote Similarity 0.6948 NPC476287
Remote Similarity 0.6944 NPC60553
Remote Similarity 0.6944 NPC193267
Remote Similarity 0.6944 NPC213530
Remote Similarity 0.6942 NPC477019
Remote Similarity 0.6942 NPC19872
Remote Similarity 0.6942 NPC234197
Remote Similarity 0.6939 NPC222592
Remote Similarity 0.6939 NPC168486
Remote Similarity 0.6938 NPC323345
Remote Similarity 0.6938 NPC470164
Remote Similarity 0.6919 NPC174758
Remote Similarity 0.6912 NPC132642
Remote Similarity 0.6912 NPC251090
Remote Similarity 0.6905 NPC193777
Remote Similarity 0.6905 NPC313189
Remote Similarity 0.6901 NPC26679
Remote Similarity 0.6897 NPC473178
Remote Similarity 0.6895 NPC159319
Remote Similarity 0.6891 NPC158129
Remote Similarity 0.689 NPC36229
Remote Similarity 0.689 NPC16452
Remote Similarity 0.689 NPC476581
Remote Similarity 0.6884 NPC42591
Remote Similarity 0.6881 NPC198503
Remote Similarity 0.6878 NPC285635
Remote Similarity 0.6875 NPC295898
Remote Similarity 0.6875 NPC135887
Remote Similarity 0.6875 NPC199277
Remote Similarity 0.6869 NPC478074
Remote Similarity 0.6866 NPC110741
Remote Similarity 0.6866 NPC473179
Remote Similarity 0.6857 NPC475841
Remote Similarity 0.6857 NPC474145
Remote Similarity 0.6857 NPC45190
Remote Similarity 0.6856 NPC471294
Remote Similarity 0.685 NPC61350
Remote Similarity 0.6847 NPC252251
Remote Similarity 0.6847 NPC315822
Remote Similarity 0.6842 NPC315214
Remote Similarity 0.6842 NPC47298
Remote Similarity 0.684 NPC174672
Remote Similarity 0.684 NPC209769
Remote Similarity 0.6837 NPC16066
Remote Similarity 0.6835 NPC472099
Remote Similarity 0.683 NPC469554
Remote Similarity 0.6829 NPC13880
Remote Similarity 0.6827 NPC470586
Remote Similarity 0.6825 NPC249583
Remote Similarity 0.6822 NPC296482
Remote Similarity 0.6822 NPC251160
Remote Similarity 0.6822 NPC53069
Remote Similarity 0.6822 NPC202768
Remote Similarity 0.682 NPC469594
Remote Similarity 0.681 NPC137929
Remote Similarity 0.681 NPC164374
Remote Similarity 0.6806 NPC148183
Remote Similarity 0.6806 NPC32028
Remote Similarity 0.6806 NPC152768
Remote Similarity 0.6804 NPC280799
Remote Similarity 0.6802 NPC88363
Remote Similarity 0.6802 NPC157931
Remote Similarity 0.68 NPC94943
Remote Similarity 0.6789 NPC255229
Remote Similarity 0.6789 NPC81229
Remote Similarity 0.6786 NPC475253
Remote Similarity 0.6786 NPC477531
Remote Similarity 0.6777 NPC300156
Remote Similarity 0.6774 NPC305984
Remote Similarity 0.6773 NPC280272
Remote Similarity 0.6771 NPC314954
Remote Similarity 0.6771 NPC471762
Remote Similarity 0.6769 NPC474409
Remote Similarity 0.6769 NPC208060
Remote Similarity 0.6766 NPC194040
Remote Similarity 0.6761 NPC185782
Remote Similarity 0.6756 NPC101543
Remote Similarity 0.6753 NPC126481
Remote Similarity 0.675 NPC190007
Remote Similarity 0.675 NPC284678
Remote Similarity 0.6746 NPC31930
Remote Similarity 0.6745 NPC135549
Remote Similarity 0.6745 NPC4687
Remote Similarity 0.6741 NPC209174
Remote Similarity 0.6734 NPC477891
Remote Similarity 0.6731 NPC18487
Remote Similarity 0.673 NPC264166
Remote Similarity 0.673 NPC118832
Remote Similarity 0.673 NPC329708
Remote Similarity 0.673 NPC47059
Remote Similarity 0.673 NPC165349
Remote Similarity 0.673 NPC274291
Remote Similarity 0.673 NPC475070
Remote Similarity 0.6728 NPC274982
Remote Similarity 0.6727 NPC310118
Remote Similarity 0.6717 NPC472168
Remote Similarity 0.6717 NPC72980
Remote Similarity 0.6714 NPC287208
Remote Similarity 0.6713 NPC266931
Remote Similarity 0.6712 NPC298436
Remote Similarity 0.6701 NPC1527
Remote Similarity 0.67 NPC212535
Remote Similarity 0.67 NPC128751
Remote Similarity 0.67 NPC246700

Drug Structure

External Identifiers

TTD   DIB010323
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  413.22
ALogP  -0.1623
MLogP  3.55
XLogP  9.845
HDA  5
HBD  1
Rotatable Bonds  11
TPSA  76.58
RO5 Violation  1