Drug Information

Drug ID:  NPD7620
Drug Name:  Tandutinib
Molecular Formula:  C31H42N6O4
Canonical SMILES:  COc1cc2c(cc1OCCCN1CCCCC1)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)OC(C)C
Standard InCHI:  InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)
Standard InCHIKey:  UXXQOJXBIDBUAC-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7620

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
High Similarity 0.8707 NPC56271
Intermediate Similarity 0.7489 NPC280272
Intermediate Similarity 0.7438 NPC295228
Intermediate Similarity 0.7436 NPC308906
Intermediate Similarity 0.7401 NPC476581
Intermediate Similarity 0.7401 NPC16452
Intermediate Similarity 0.7401 NPC36229
Intermediate Similarity 0.7391 NPC290689
Intermediate Similarity 0.7341 NPC303374
Intermediate Similarity 0.7333 NPC476582
Intermediate Similarity 0.7333 NPC4071
Intermediate Similarity 0.7333 NPC476578
Intermediate Similarity 0.732 NPC472031
Intermediate Similarity 0.732 NPC472066
Intermediate Similarity 0.732 NPC472067
Intermediate Similarity 0.7309 NPC472068
Intermediate Similarity 0.7273 NPC160666
Intermediate Similarity 0.7269 NPC31930
Intermediate Similarity 0.7222 NPC162530
Intermediate Similarity 0.7179 NPC296482
Intermediate Similarity 0.7179 NPC202768
Intermediate Similarity 0.7179 NPC53069
Intermediate Similarity 0.7179 NPC202605
Intermediate Similarity 0.7179 NPC112206
Intermediate Similarity 0.7166 NPC30540
Intermediate Similarity 0.7149 NPC315957
Intermediate Similarity 0.7143 NPC195268
Intermediate Similarity 0.7143 NPC133140
Intermediate Similarity 0.7119 NPC471762
Intermediate Similarity 0.7112 NPC313189
Intermediate Similarity 0.7094 NPC167860
Intermediate Similarity 0.7094 NPC123976
Intermediate Similarity 0.709 NPC115595
Intermediate Similarity 0.7078 NPC187145
Intermediate Similarity 0.7078 NPC157931
Intermediate Similarity 0.7076 NPC266931
Intermediate Similarity 0.7069 NPC472111
Intermediate Similarity 0.7059 NPC473513
Intermediate Similarity 0.7049 NPC66777
Intermediate Similarity 0.7034 NPC171409
Intermediate Similarity 0.7034 NPC316981
Intermediate Similarity 0.7034 NPC96405
Intermediate Similarity 0.7026 NPC285558
Intermediate Similarity 0.7025 NPC130570
Intermediate Similarity 0.7004 NPC469592
Intermediate Similarity 0.7004 NPC471080
Intermediate Similarity 0.7 NPC193267
Intermediate Similarity 0.7 NPC213530
Intermediate Similarity 0.7 NPC250178
Remote Similarity 0.6992 NPC201508
Remote Similarity 0.6988 NPC284685
Remote Similarity 0.6979 NPC469589
Remote Similarity 0.6972 NPC312872
Remote Similarity 0.6971 NPC472099
Remote Similarity 0.6967 NPC2497
Remote Similarity 0.6966 NPC135549
Remote Similarity 0.6958 NPC469594
Remote Similarity 0.6958 NPC173080
Remote Similarity 0.6942 NPC17305
Remote Similarity 0.694 NPC135887
Remote Similarity 0.694 NPC199277
Remote Similarity 0.6935 NPC255800
Remote Similarity 0.6935 NPC96584
Remote Similarity 0.6929 NPC17565
Remote Similarity 0.6926 NPC234197
Remote Similarity 0.692 NPC242923
Remote Similarity 0.6917 NPC477806
Remote Similarity 0.6917 NPC305984
Remote Similarity 0.6917 NPC477795
Remote Similarity 0.6917 NPC477796
Remote Similarity 0.6917 NPC477805
Remote Similarity 0.6911 NPC314954
Remote Similarity 0.691 NPC162484
Remote Similarity 0.6897 NPC232727
Remote Similarity 0.688 NPC47059
Remote Similarity 0.688 NPC274291
Remote Similarity 0.688 NPC329708
Remote Similarity 0.688 NPC165349
Remote Similarity 0.688 NPC118832
Remote Similarity 0.688 NPC264166
Remote Similarity 0.6864 NPC475910
Remote Similarity 0.6856 NPC100734
Remote Similarity 0.6856 NPC315634
Remote Similarity 0.6856 NPC88923
Remote Similarity 0.6853 NPC329793
Remote Similarity 0.6853 NPC184680
Remote Similarity 0.6853 NPC477019
Remote Similarity 0.6853 NPC176538
Remote Similarity 0.6853 NPC329747
Remote Similarity 0.6846 NPC12100
Remote Similarity 0.6844 NPC204385
Remote Similarity 0.6838 NPC99891
Remote Similarity 0.6838 NPC473460
Remote Similarity 0.6835 NPC174758
Remote Similarity 0.6827 NPC469554
Remote Similarity 0.6825 NPC470785
Remote Similarity 0.682 NPC264176
Remote Similarity 0.6818 NPC100079
Remote Similarity 0.6818 NPC23614
Remote Similarity 0.6818 NPC467439
Remote Similarity 0.6816 NPC65277
Remote Similarity 0.6816 NPC144114
Remote Similarity 0.6805 NPC478009
Remote Similarity 0.6793 NPC82548
Remote Similarity 0.6793 NPC476465
Remote Similarity 0.6792 NPC149471
Remote Similarity 0.6792 NPC271215
Remote Similarity 0.6789 NPC21638
Remote Similarity 0.6783 NPC51854
Remote Similarity 0.6781 NPC249040
Remote Similarity 0.6767 NPC315467
Remote Similarity 0.6766 NPC223427
Remote Similarity 0.6765 NPC201697
Remote Similarity 0.6763 NPC235076
Remote Similarity 0.6762 NPC477533
Remote Similarity 0.6761 NPC214980
Remote Similarity 0.6759 NPC470784
Remote Similarity 0.675 NPC472098
Remote Similarity 0.6749 NPC473822
Remote Similarity 0.6744 NPC9729
Remote Similarity 0.6738 NPC287437
Remote Similarity 0.6736 NPC148183
Remote Similarity 0.6736 NPC188420
Remote Similarity 0.6736 NPC152768
Remote Similarity 0.6734 NPC257851
Remote Similarity 0.6732 NPC471614
Remote Similarity 0.6727 NPC258773
Remote Similarity 0.6725 NPC92111
Remote Similarity 0.6721 NPC46451
Remote Similarity 0.6721 NPC35761
Remote Similarity 0.672 NPC475253
Remote Similarity 0.671 NPC131017
Remote Similarity 0.6709 NPC121772
Remote Similarity 0.6708 NPC208284
Remote Similarity 0.6707 NPC237978
Remote Similarity 0.6705 NPC191489
Remote Similarity 0.6695 NPC72211
Remote Similarity 0.6695 NPC174672
Remote Similarity 0.6694 NPC128115
Remote Similarity 0.6693 NPC81939
Remote Similarity 0.6681 NPC76748
Remote Similarity 0.668 NPC251160
Remote Similarity 0.668 NPC270515
Remote Similarity 0.6679 NPC478010
Remote Similarity 0.6667 NPC170114
Remote Similarity 0.6667 NPC478006
Remote Similarity 0.6667 NPC471304
Remote Similarity 0.6667 NPC274982
Remote Similarity 0.6667 NPC307963
Remote Similarity 0.6667 NPC206201
Remote Similarity 0.6667 NPC475666
Remote Similarity 0.6654 NPC316756
Remote Similarity 0.6654 NPC473183
Remote Similarity 0.6653 NPC476999
Remote Similarity 0.6653 NPC236668
Remote Similarity 0.6653 NPC136924
Remote Similarity 0.664 NPC311906
Remote Similarity 0.664 NPC46970
Remote Similarity 0.664 NPC277351
Remote Similarity 0.6639 NPC323345
Remote Similarity 0.6639 NPC470164
Remote Similarity 0.6639 NPC304926
Remote Similarity 0.6639 NPC476041
Remote Similarity 0.6638 NPC11017
Remote Similarity 0.6638 NPC296527
Remote Similarity 0.6627 NPC103687
Remote Similarity 0.6627 NPC101543
Remote Similarity 0.6627 NPC132631
Remote Similarity 0.6627 NPC474183
Remote Similarity 0.6626 NPC470549
Remote Similarity 0.6626 NPC146976
Remote Similarity 0.6618 NPC478011
Remote Similarity 0.6615 NPC478082
Remote Similarity 0.6615 NPC477067
Remote Similarity 0.6612 NPC48353
Remote Similarity 0.6612 NPC471603
Remote Similarity 0.661 NPC267423
Remote Similarity 0.661 NPC470586
Remote Similarity 0.6609 NPC251090
Remote Similarity 0.6609 NPC70259
Remote Similarity 0.6608 NPC84478
Remote Similarity 0.6606 NPC164664
Remote Similarity 0.6602 NPC41501
Remote Similarity 0.66 NPC110151
Remote Similarity 0.6599 NPC60621
Remote Similarity 0.6598 NPC219664
Remote Similarity 0.6598 NPC183407
Remote Similarity 0.6598 NPC477110
Remote Similarity 0.6593 NPC477891
Remote Similarity 0.6593 NPC314176
Remote Similarity 0.6589 NPC188400
Remote Similarity 0.6587 NPC477531
Remote Similarity 0.6583 NPC470931
Remote Similarity 0.6582 NPC295898
Remote Similarity 0.6578 NPC314882
Remote Similarity 0.6577 NPC17437
Remote Similarity 0.6575 NPC473184
Remote Similarity 0.6574 NPC476997
Remote Similarity 0.6574 NPC252251
Remote Similarity 0.6573 NPC162748

Drug Structure

External Identifiers

TTD   DNC004233
DrugBank   DB05465
ChEMBL   CHEMBL124660
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3038522
ChEBI   90237
CAS Number  387867-13-2

Drug Properties

Molecular Weight  562.33
ALogP  -1.9683
MLogP  3.77
XLogP  4.015
HDA  7
HBD  1
Rotatable Bonds  15
TPSA  92.29
RO5 Violation  1