Drug Information

Drug ID:  NPD7455
Drug Name:  Alectinib
Molecular Formula:  C30H34N4O2
Canonical SMILES:  CCc1cc2C(=O)c3c4ccc(cc4[nH]c3C(c2cc1N1CCC(CC1)N1CCOCC1)(C)C)C#N
Standard InCHI:  InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
Standard InCHIKey:  KDGFLJKFZUIJMX-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD7455

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 0.7688 NPC133003
Intermediate Similarity 0.765 NPC135601
Intermediate Similarity 0.765 NPC17273
Intermediate Similarity 0.765 NPC141612
Intermediate Similarity 0.7644 NPC21174
Intermediate Similarity 0.7644 NPC271797
Intermediate Similarity 0.7583 NPC477065
Intermediate Similarity 0.7537 NPC324091
Intermediate Similarity 0.7526 NPC76982
Intermediate Similarity 0.7513 NPC115232
Intermediate Similarity 0.7513 NPC71132
Intermediate Similarity 0.75 NPC470205
Intermediate Similarity 0.7476 NPC162730
Intermediate Similarity 0.7463 NPC272458
Intermediate Similarity 0.7451 NPC472112
Intermediate Similarity 0.744 NPC472116
Intermediate Similarity 0.7411 NPC252572
Intermediate Similarity 0.7409 NPC214106
Intermediate Similarity 0.7393 NPC474116
Intermediate Similarity 0.7379 NPC472113
Intermediate Similarity 0.7376 NPC21429
Intermediate Similarity 0.7376 NPC477003
Intermediate Similarity 0.7374 NPC293216
Intermediate Similarity 0.7366 NPC329858
Intermediate Similarity 0.736 NPC6982
Intermediate Similarity 0.7354 NPC33421
Intermediate Similarity 0.7343 NPC304203
Intermediate Similarity 0.7337 NPC151635
Intermediate Similarity 0.7327 NPC117027
Intermediate Similarity 0.7317 NPC473666
Intermediate Similarity 0.7273 NPC79356
Intermediate Similarity 0.7273 NPC102592
Intermediate Similarity 0.726 NPC81802
Intermediate Similarity 0.726 NPC472295
Intermediate Similarity 0.726 NPC269886
Intermediate Similarity 0.726 NPC247735
Intermediate Similarity 0.726 NPC472210
Intermediate Similarity 0.7249 NPC477134
Intermediate Similarity 0.7246 NPC476460
Intermediate Similarity 0.7238 NPC167710
Intermediate Similarity 0.7236 NPC161861
Intermediate Similarity 0.7233 NPC111602
Intermediate Similarity 0.7233 NPC102338
Intermediate Similarity 0.7233 NPC196251
Intermediate Similarity 0.7233 NPC63199
Intermediate Similarity 0.7228 NPC88110
Intermediate Similarity 0.7225 NPC181502
Intermediate Similarity 0.7225 NPC85066
Intermediate Similarity 0.7222 NPC471943
Intermediate Similarity 0.7214 NPC284775
Intermediate Similarity 0.7212 NPC47190
Intermediate Similarity 0.7204 NPC34837
Intermediate Similarity 0.7198 NPC314333
Intermediate Similarity 0.7198 NPC472207
Intermediate Similarity 0.7196 NPC317701
Intermediate Similarity 0.7192 NPC470677
Intermediate Similarity 0.719 NPC472293
Intermediate Similarity 0.717 NPC472297
Intermediate Similarity 0.717 NPC472296
Intermediate Similarity 0.7149 NPC472846
Intermediate Similarity 0.7143 NPC194881
Intermediate Similarity 0.7136 NPC81654
Intermediate Similarity 0.7136 NPC79129
Intermediate Similarity 0.7136 NPC249150
Intermediate Similarity 0.7136 NPC49196
Intermediate Similarity 0.7136 NPC195461
Intermediate Similarity 0.7136 NPC313985
Intermediate Similarity 0.7129 NPC472292
Intermediate Similarity 0.7129 NPC237188
Intermediate Similarity 0.7123 NPC52557
Intermediate Similarity 0.711 NPC284102
Intermediate Similarity 0.7108 NPC191415
Intermediate Similarity 0.7107 NPC472587
Intermediate Similarity 0.7095 NPC478083
Intermediate Similarity 0.7095 NPC326422
Intermediate Similarity 0.7091 NPC475778
Intermediate Similarity 0.7085 NPC70949
Intermediate Similarity 0.7078 NPC234999
Intermediate Similarity 0.7073 NPC19679
Intermediate Similarity 0.7071 NPC42372
Intermediate Similarity 0.7067 NPC175474
Intermediate Similarity 0.7062 NPC19692
Intermediate Similarity 0.7062 NPC220151
Intermediate Similarity 0.7061 NPC475258
Intermediate Similarity 0.7059 NPC469896
Intermediate Similarity 0.7059 NPC472291
Intermediate Similarity 0.7056 NPC128265
Intermediate Similarity 0.7056 NPC254240
Intermediate Similarity 0.7056 NPC312870
Intermediate Similarity 0.7056 NPC294909
Intermediate Similarity 0.7056 NPC199851
Intermediate Similarity 0.7048 NPC471386
Intermediate Similarity 0.7048 NPC216550
Intermediate Similarity 0.7042 NPC50503
Intermediate Similarity 0.7039 NPC258480
Intermediate Similarity 0.7039 NPC467063
Intermediate Similarity 0.7028 NPC245916
Intermediate Similarity 0.7026 NPC184476
Intermediate Similarity 0.701 NPC200743
Intermediate Similarity 0.7005 NPC215584
Intermediate Similarity 0.7005 NPC44773
Intermediate Similarity 0.7 NPC126066
Remote Similarity 0.699 NPC102755
Remote Similarity 0.6987 NPC478078
Remote Similarity 0.6981 NPC157828
Remote Similarity 0.6981 NPC195239
Remote Similarity 0.6979 NPC21605
Remote Similarity 0.6977 NPC214428
Remote Similarity 0.6976 NPC477042
Remote Similarity 0.6972 NPC471191
Remote Similarity 0.6971 NPC160381
Remote Similarity 0.6971 NPC66210
Remote Similarity 0.6967 NPC55493
Remote Similarity 0.6965 NPC280548
Remote Similarity 0.6961 NPC157583
Remote Similarity 0.6954 NPC221786
Remote Similarity 0.6954 NPC474880
Remote Similarity 0.6954 NPC56765
Remote Similarity 0.6954 NPC41257
Remote Similarity 0.6954 NPC475990
Remote Similarity 0.6951 NPC477979
Remote Similarity 0.6948 NPC11445
Remote Similarity 0.6948 NPC128244
Remote Similarity 0.6946 NPC107836
Remote Similarity 0.6943 NPC475338
Remote Similarity 0.6943 NPC909
Remote Similarity 0.694 NPC49547
Remote Similarity 0.6937 NPC6865
Remote Similarity 0.6937 NPC153980
Remote Similarity 0.6933 NPC473310
Remote Similarity 0.693 NPC477004
Remote Similarity 0.693 NPC32200
Remote Similarity 0.6927 NPC132539
Remote Similarity 0.6923 NPC475422
Remote Similarity 0.692 NPC471192
Remote Similarity 0.6919 NPC229173
Remote Similarity 0.6912 NPC260900
Remote Similarity 0.691 NPC329631
Remote Similarity 0.6909 NPC87755
Remote Similarity 0.6908 NPC143533
Remote Similarity 0.6898 NPC475151
Remote Similarity 0.6895 NPC277350
Remote Similarity 0.6892 NPC72956
Remote Similarity 0.6888 NPC38736
Remote Similarity 0.6884 NPC473747
Remote Similarity 0.6883 NPC191382
Remote Similarity 0.6883 NPC56109
Remote Similarity 0.6881 NPC98715
Remote Similarity 0.6878 NPC68354
Remote Similarity 0.6878 NPC312092
Remote Similarity 0.6872 NPC225279
Remote Similarity 0.6867 NPC473186
Remote Similarity 0.6852 NPC74413
Remote Similarity 0.685 NPC90723
Remote Similarity 0.685 NPC265100
Remote Similarity 0.6849 NPC475847
Remote Similarity 0.6849 NPC185742
Remote Similarity 0.6847 NPC475165
Remote Similarity 0.6844 NPC251936
Remote Similarity 0.6842 NPC99939
Remote Similarity 0.6842 NPC79062
Remote Similarity 0.6842 NPC308931
Remote Similarity 0.6842 NPC472107
Remote Similarity 0.684 NPC469720
Remote Similarity 0.684 NPC74575
Remote Similarity 0.684 NPC476491
Remote Similarity 0.6837 NPC229332
Remote Similarity 0.6827 NPC159125
Remote Similarity 0.6826 NPC245756
Remote Similarity 0.6825 NPC103119
Remote Similarity 0.6824 NPC474688
Remote Similarity 0.6822 NPC289299
Remote Similarity 0.6822 NPC57994
Remote Similarity 0.682 NPC252338
Remote Similarity 0.6818 NPC286427
Remote Similarity 0.6816 NPC9894
Remote Similarity 0.6816 NPC250129
Remote Similarity 0.6814 NPC293151
Remote Similarity 0.6812 NPC91179
Remote Similarity 0.6812 NPC15840
Remote Similarity 0.6809 NPC39370
Remote Similarity 0.68 NPC469741
Remote Similarity 0.68 NPC242116
Remote Similarity 0.6798 NPC323969
Remote Similarity 0.6797 NPC470018
Remote Similarity 0.6796 NPC234987
Remote Similarity 0.6794 NPC472119
Remote Similarity 0.6792 NPC154339
Remote Similarity 0.6792 NPC208522
Remote Similarity 0.6789 NPC472843
Remote Similarity 0.6789 NPC471944
Remote Similarity 0.6789 NPC88097
Remote Similarity 0.6789 NPC300183
Remote Similarity 0.6787 NPC225821
Remote Similarity 0.6787 NPC46225
Remote Similarity 0.6786 NPC471194
Remote Similarity 0.6786 NPC471193
Remote Similarity 0.6784 NPC318065
Remote Similarity 0.6784 NPC206819
Remote Similarity 0.6782 NPC114637

Drug Structure

External Identifiers

TTD   DIB002343
DrugBank   DB11363
ChEMBL   CHEMBL1738797
IUPHAR/BPS   7739
PharmaGKB  
KEGG Drug   D10450
PubChem CID   49806720
ChEBI   90936
CAS Number  

Drug Properties

Molecular Weight  482.27
ALogP  -0.1129
MLogP  4.1
XLogP  4.081
HDA  6
HBD  1
Rotatable Bonds  6
TPSA  72.36
RO5 Violation  0