Drug Information

Drug ID:  NPD6150
Drug Name:  ICI-D-8731
Molecular Formula:  C25H21N5O
Canonical SMILES:  CCc1cc(OCc2ccc(cc2)c2ccccc2c2n[nH]nn2)c2c(n1)cccc2
Standard InCHI:  InChI=1S/C25H21N5O/c1-2-19-15-24(22-9-5-6-10-23(22)26-19)31-16-17-11-13-18(14-12-17)20-7-3-4-8-21(20)25-27-29-30-28-25/h3-15H,2,16H2,1H3,(H,27,28,29,30)
Standard InCHIKey:  FSJCYXPMWQPVOS-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6150

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 0.7967 NPC26850
Intermediate Similarity 0.7802 NPC26872
Intermediate Similarity 0.7685 NPC11017
Intermediate Similarity 0.7647 NPC267423
Intermediate Similarity 0.7536 NPC285558
Intermediate Similarity 0.7526 NPC283152
Intermediate Similarity 0.7525 NPC204385
Intermediate Similarity 0.7513 NPC312872
Intermediate Similarity 0.7512 NPC470931
Intermediate Similarity 0.75 NPC72211
Intermediate Similarity 0.7488 NPC70259
Intermediate Similarity 0.7438 NPC205934
Intermediate Similarity 0.7438 NPC43787
Intermediate Similarity 0.7426 NPC114335
Intermediate Similarity 0.7426 NPC280964
Intermediate Similarity 0.7426 NPC141915
Intermediate Similarity 0.7406 NPC208284
Intermediate Similarity 0.7371 NPC473180
Intermediate Similarity 0.7368 NPC177404
Intermediate Similarity 0.7343 NPC329747
Intermediate Similarity 0.7337 NPC84478
Intermediate Similarity 0.7323 NPC206201
Intermediate Similarity 0.7321 NPC162484
Intermediate Similarity 0.7321 NPC223427
Intermediate Similarity 0.7321 NPC180504
Intermediate Similarity 0.7311 NPC473181
Intermediate Similarity 0.7311 NPC201697
Intermediate Similarity 0.7308 NPC476044
Intermediate Similarity 0.7296 NPC288943
Intermediate Similarity 0.7277 NPC199667
Intermediate Similarity 0.7277 NPC123976
Intermediate Similarity 0.7277 NPC167860
Intermediate Similarity 0.7273 NPC475085
Intermediate Similarity 0.7273 NPC291535
Intermediate Similarity 0.7273 NPC475112
Intermediate Similarity 0.7251 NPC476106
Intermediate Similarity 0.724 NPC118511
Intermediate Similarity 0.7228 NPC66083
Intermediate Similarity 0.722 NPC79293
Intermediate Similarity 0.722 NPC279401
Intermediate Similarity 0.7215 NPC477533
Intermediate Similarity 0.7208 NPC56618
Intermediate Similarity 0.72 NPC176127
Intermediate Similarity 0.7198 NPC243834
Intermediate Similarity 0.7198 NPC70956
Intermediate Similarity 0.7182 NPC477532
Intermediate Similarity 0.717 NPC472111
Intermediate Similarity 0.7143 NPC252251
Intermediate Similarity 0.7143 NPC232727
Intermediate Similarity 0.713 NPC48353
Intermediate Similarity 0.7123 NPC137929
Intermediate Similarity 0.7123 NPC164374
Intermediate Similarity 0.7115 NPC267928
Intermediate Similarity 0.7108 NPC242928
Intermediate Similarity 0.7103 NPC475910
Intermediate Similarity 0.7101 NPC131017
Intermediate Similarity 0.7095 NPC329793
Intermediate Similarity 0.7095 NPC19872
Intermediate Similarity 0.708 NPC477531
Intermediate Similarity 0.7075 NPC469440
Intermediate Similarity 0.7065 NPC474798
Intermediate Similarity 0.7059 NPC86078
Intermediate Similarity 0.7056 NPC193777
Intermediate Similarity 0.7051 NPC94157
Intermediate Similarity 0.7051 NPC264176
Intermediate Similarity 0.7044 NPC473189
Intermediate Similarity 0.7042 NPC470930
Intermediate Similarity 0.7037 NPC290689
Intermediate Similarity 0.7035 NPC209174
Intermediate Similarity 0.7023 NPC476465
Intermediate Similarity 0.7014 NPC176538
Intermediate Similarity 0.7014 NPC213530
Intermediate Similarity 0.7014 NPC193267
Intermediate Similarity 0.7014 NPC473179
Remote Similarity 0.6995 NPC475774
Remote Similarity 0.6995 NPC62069
Remote Similarity 0.6991 NPC469589
Remote Similarity 0.699 NPC471593
Remote Similarity 0.699 NPC76748
Remote Similarity 0.6986 NPC235076
Remote Similarity 0.6986 NPC470549
Remote Similarity 0.6971 NPC475190
Remote Similarity 0.6968 NPC100079
Remote Similarity 0.6968 NPC23614
Remote Similarity 0.6967 NPC287437
Remote Similarity 0.6963 NPC36229
Remote Similarity 0.6963 NPC476581
Remote Similarity 0.6963 NPC16452
Remote Similarity 0.6959 NPC188420
Remote Similarity 0.6957 NPC469390
Remote Similarity 0.6957 NPC92111
Remote Similarity 0.6955 NPC170114
Remote Similarity 0.6942 NPC296527
Remote Similarity 0.6941 NPC478074
Remote Similarity 0.6941 NPC149471
Remote Similarity 0.6941 NPC271215
Remote Similarity 0.6941 NPC469592
Remote Similarity 0.6941 NPC471080
Remote Similarity 0.6934 NPC234197
Remote Similarity 0.6931 NPC222592
Remote Similarity 0.6931 NPC168486
Remote Similarity 0.693 NPC475253
Remote Similarity 0.6923 NPC195268
Remote Similarity 0.6923 NPC133140
Remote Similarity 0.6919 NPC477888
Remote Similarity 0.6916 NPC245816
Remote Similarity 0.6916 NPC476138
Remote Similarity 0.6912 NPC174758
Remote Similarity 0.6906 NPC132642
Remote Similarity 0.6905 NPC194967
Remote Similarity 0.6903 NPC202503
Remote Similarity 0.6903 NPC227908
Remote Similarity 0.69 NPC469554
Remote Similarity 0.6897 NPC118776
Remote Similarity 0.6895 NPC472098
Remote Similarity 0.6895 NPC202768
Remote Similarity 0.6895 NPC53069
Remote Similarity 0.6895 NPC26679
Remote Similarity 0.6895 NPC296482
Remote Similarity 0.6893 NPC473177
Remote Similarity 0.689 NPC307963
Remote Similarity 0.6887 NPC128823
Remote Similarity 0.6887 NPC476578
Remote Similarity 0.6887 NPC476582
Remote Similarity 0.6887 NPC4071
Remote Similarity 0.6881 NPC269367
Remote Similarity 0.6881 NPC472168
Remote Similarity 0.6881 NPC471304
Remote Similarity 0.6878 NPC42591
Remote Similarity 0.6875 NPC198503
Remote Similarity 0.687 NPC329631
Remote Similarity 0.6869 NPC295898
Remote Similarity 0.6869 NPC199277
Remote Similarity 0.6869 NPC135887
Remote Similarity 0.6866 NPC287208
Remote Similarity 0.6861 NPC46451
Remote Similarity 0.686 NPC128751
Remote Similarity 0.6852 NPC304183
Remote Similarity 0.6845 NPC61350
Remote Similarity 0.6844 NPC280272
Remote Similarity 0.6842 NPC314954
Remote Similarity 0.6842 NPC471762
Remote Similarity 0.6835 NPC174672
Remote Similarity 0.6835 NPC209769
Remote Similarity 0.683 NPC472099
Remote Similarity 0.6827 NPC106833
Remote Similarity 0.6827 NPC469497
Remote Similarity 0.6826 NPC101543
Remote Similarity 0.6825 NPC13880
Remote Similarity 0.6822 NPC470586
Remote Similarity 0.6822 NPC31930
Remote Similarity 0.682 NPC249583
Remote Similarity 0.682 NPC313189
Remote Similarity 0.6818 NPC251160
Remote Similarity 0.6816 NPC473041
Remote Similarity 0.6816 NPC469594
Remote Similarity 0.6814 NPC144114
Remote Similarity 0.6806 NPC165349
Remote Similarity 0.6806 NPC329708
Remote Similarity 0.6806 NPC47059
Remote Similarity 0.6806 NPC118832
Remote Similarity 0.6806 NPC264166
Remote Similarity 0.6806 NPC274291
Remote Similarity 0.6804 NPC470020
Remote Similarity 0.6802 NPC148183
Remote Similarity 0.6802 NPC152768
Remote Similarity 0.68 NPC280799
Remote Similarity 0.6798 NPC473185
Remote Similarity 0.6797 NPC473182
Remote Similarity 0.6796 NPC94943
Remote Similarity 0.6789 NPC82548
Remote Similarity 0.6787 NPC476287
Remote Similarity 0.6784 NPC473449
Remote Similarity 0.6776 NPC477019
Remote Similarity 0.6774 NPC323345
Remote Similarity 0.6774 NPC470164
Remote Similarity 0.6771 NPC305984
Remote Similarity 0.677 NPC118121
Remote Similarity 0.6769 NPC315822
Remote Similarity 0.6766 NPC477066
Remote Similarity 0.6766 NPC474409
Remote Similarity 0.6766 NPC208060
Remote Similarity 0.6758 NPC185782
Remote Similarity 0.6757 NPC16066
Remote Similarity 0.6748 NPC190007
Remote Similarity 0.6745 NPC472193
Remote Similarity 0.6745 NPC251090
Remote Similarity 0.6743 NPC4687
Remote Similarity 0.6742 NPC202605
Remote Similarity 0.6742 NPC112206
Remote Similarity 0.6742 NPC171409
Remote Similarity 0.6742 NPC96405
Remote Similarity 0.6741 NPC96321
Remote Similarity 0.6741 NPC204446
Remote Similarity 0.6737 NPC478081
Remote Similarity 0.6732 NPC477891
Remote Similarity 0.673 NPC473178
Remote Similarity 0.6729 NPC18487
Remote Similarity 0.6726 NPC274982
Remote Similarity 0.6726 NPC310118

Drug Structure

External Identifiers

TTD   DIB001575
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  407.17
ALogP  -0.7996
MLogP  3.55
XLogP  8.686
HDA  5
HBD  1
Rotatable Bonds  7
TPSA  76.58
RO5 Violation  1