Drug Information

Drug ID:  NPD5835
Drug Name:  Exatecan
Molecular Formula:  C24H22FN3O4
Canonical SMILES:  CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cc(F)c(c5c4c(c3Cn1c2=O)[C@@H](N)CC5)C
Standard InCHI:  InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1
Standard InCHIKey:  ZVYVPGLRVWUPMP-FYSMJZIKSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5835

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 0.883 NPC129909
High Similarity 0.8802 NPC192674
High Similarity 0.8526 NPC61435
High Similarity 0.8519 NPC311858
Intermediate Similarity 0.8413 NPC470003
Intermediate Similarity 0.8148 NPC14325
Intermediate Similarity 0.8148 NPC28848
Intermediate Similarity 0.7981 NPC316181
Intermediate Similarity 0.7981 NPC74562
Intermediate Similarity 0.7981 NPC151781
Intermediate Similarity 0.7788 NPC477548
Intermediate Similarity 0.7757 NPC128115
Intermediate Similarity 0.7356 NPC32200
Intermediate Similarity 0.7207 NPC155444
Intermediate Similarity 0.7195 NPC61813
Intermediate Similarity 0.7129 NPC245916
Intermediate Similarity 0.7124 NPC191382
Intermediate Similarity 0.7124 NPC56109
Intermediate Similarity 0.7089 NPC123019
Intermediate Similarity 0.7071 NPC65080
Intermediate Similarity 0.7064 NPC250129
Intermediate Similarity 0.7061 NPC282033
Intermediate Similarity 0.7059 NPC96131
Intermediate Similarity 0.7051 NPC284102
Intermediate Similarity 0.703 NPC215795
Intermediate Similarity 0.703 NPC270009
Intermediate Similarity 0.703 NPC176199
Intermediate Similarity 0.7018 NPC475165
Intermediate Similarity 0.7005 NPC46413
Remote Similarity 0.6995 NPC81654
Remote Similarity 0.6995 NPC24864
Remote Similarity 0.6995 NPC313985
Remote Similarity 0.6995 NPC79129
Remote Similarity 0.6995 NPC249150
Remote Similarity 0.6995 NPC195461
Remote Similarity 0.6995 NPC49196
Remote Similarity 0.698 NPC68354
Remote Similarity 0.697 NPC94428
Remote Similarity 0.697 NPC263937
Remote Similarity 0.6968 NPC97388
Remote Similarity 0.6965 NPC275305
Remote Similarity 0.6965 NPC37423
Remote Similarity 0.6959 NPC474905
Remote Similarity 0.6955 NPC235900
Remote Similarity 0.6951 NPC82070
Remote Similarity 0.6939 NPC473320
Remote Similarity 0.6923 NPC175474
Remote Similarity 0.6923 NPC473547
Remote Similarity 0.6919 NPC220151
Remote Similarity 0.6919 NPC19692
Remote Similarity 0.6912 NPC187456
Remote Similarity 0.6901 NPC50503
Remote Similarity 0.69 NPC194411
Remote Similarity 0.6898 NPC476115
Remote Similarity 0.6892 NPC471284
Remote Similarity 0.6886 NPC79107
Remote Similarity 0.6886 NPC475424
Remote Similarity 0.6884 NPC471944
Remote Similarity 0.6878 NPC475778
Remote Similarity 0.6875 NPC174788
Remote Similarity 0.6869 NPC241024
Remote Similarity 0.6869 NPC271734
Remote Similarity 0.6866 NPC6982
Remote Similarity 0.6864 NPC234999
Remote Similarity 0.6861 NPC476114
Remote Similarity 0.6852 NPC474116
Remote Similarity 0.6852 NPC162730
Remote Similarity 0.6845 NPC19679
Remote Similarity 0.6845 NPC470205
Remote Similarity 0.6844 NPC52254
Remote Similarity 0.6842 NPC196251
Remote Similarity 0.6842 NPC111602
Remote Similarity 0.6842 NPC63199
Remote Similarity 0.6842 NPC102338
Remote Similarity 0.684 NPC289299
Remote Similarity 0.684 NPC57994
Remote Similarity 0.6837 NPC312870
Remote Similarity 0.6837 NPC475151
Remote Similarity 0.6837 NPC199851
Remote Similarity 0.6837 NPC294909
Remote Similarity 0.6837 NPC128265
Remote Similarity 0.6837 NPC254240
Remote Similarity 0.6835 NPC277350
Remote Similarity 0.6832 NPC34508
Remote Similarity 0.6825 NPC55493
Remote Similarity 0.6822 NPC52557
Remote Similarity 0.6821 NPC38736
Remote Similarity 0.6806 NPC300183
Remote Similarity 0.68 NPC470509
Remote Similarity 0.6798 NPC475271
Remote Similarity 0.6793 NPC470843
Remote Similarity 0.6793 NPC94541
Remote Similarity 0.6786 NPC184476
Remote Similarity 0.6784 NPC472587
Remote Similarity 0.6784 NPC2395
Remote Similarity 0.678 NPC472207
Remote Similarity 0.6779 NPC280290
Remote Similarity 0.6769 NPC235885
Remote Similarity 0.6769 NPC98371
Remote Similarity 0.6769 NPC313884
Remote Similarity 0.6769 NPC281094
Remote Similarity 0.6763 NPC472109
Remote Similarity 0.6763 NPC472110
Remote Similarity 0.6763 NPC472444
Remote Similarity 0.6761 NPC181502
Remote Similarity 0.6761 NPC85066
Remote Similarity 0.6759 NPC470497
Remote Similarity 0.6748 NPC91179
Remote Similarity 0.6745 NPC472113
Remote Similarity 0.6744 NPC239954
Remote Similarity 0.6744 NPC473747
Remote Similarity 0.6744 NPC212213
Remote Similarity 0.6741 NPC477979
Remote Similarity 0.6737 NPC470784
Remote Similarity 0.6737 NPC470785
Remote Similarity 0.6735 NPC471458
Remote Similarity 0.6732 NPC326575
Remote Similarity 0.6731 NPC228835
Remote Similarity 0.673 NPC314333
Remote Similarity 0.673 NPC329858
Remote Similarity 0.673 NPC95783
Remote Similarity 0.6729 NPC79356
Remote Similarity 0.6729 NPC102592
Remote Similarity 0.6719 NPC470440
Remote Similarity 0.6716 NPC189812
Remote Similarity 0.6716 NPC329688
Remote Similarity 0.6714 NPC472323
Remote Similarity 0.6712 NPC475422
Remote Similarity 0.671 NPC476491
Remote Similarity 0.6709 NPC323752
Remote Similarity 0.6708 NPC469734
Remote Similarity 0.67 NPC470498
Remote Similarity 0.6699 NPC133003
Remote Similarity 0.6699 NPC11126
Remote Similarity 0.6699 NPC472443
Remote Similarity 0.6696 NPC245756
Remote Similarity 0.6695 NPC184680
Remote Similarity 0.6683 NPC472104
Remote Similarity 0.6683 NPC472108
Remote Similarity 0.6683 NPC139291
Remote Similarity 0.6682 NPC214428
Remote Similarity 0.6682 NPC34271
Remote Similarity 0.6681 NPC469312
Remote Similarity 0.6681 NPC41318
Remote Similarity 0.668 NPC107836
Remote Similarity 0.6667 NPC66210
Remote Similarity 0.6667 NPC168911
Remote Similarity 0.6667 NPC89987
Remote Similarity 0.6667 NPC299594
Remote Similarity 0.6667 NPC470499
Remote Similarity 0.6667 NPC160527
Remote Similarity 0.6667 NPC473650
Remote Similarity 0.6667 NPC102008
Remote Similarity 0.6667 NPC161861
Remote Similarity 0.6667 NPC478157
Remote Similarity 0.6667 NPC478158
Remote Similarity 0.6652 NPC46225
Remote Similarity 0.6652 NPC281049
Remote Similarity 0.6652 NPC225821
Remote Similarity 0.6651 NPC21429
Remote Similarity 0.6651 NPC472112
Remote Similarity 0.665 NPC470507
Remote Similarity 0.665 NPC280548
Remote Similarity 0.6639 NPC189079
Remote Similarity 0.6638 NPC323198
Remote Similarity 0.6637 NPC126066
Remote Similarity 0.6635 NPC192270
Remote Similarity 0.6622 NPC87755
Remote Similarity 0.6622 NPC127677
Remote Similarity 0.6622 NPC258062
Remote Similarity 0.6619 NPC472107
Remote Similarity 0.6619 NPC79062
Remote Similarity 0.6617 NPC8104
Remote Similarity 0.6615 NPC124005
Remote Similarity 0.6615 NPC37548
Remote Similarity 0.6615 NPC187951
Remote Similarity 0.6613 NPC472846
Remote Similarity 0.6608 NPC312645
Remote Similarity 0.6606 NPC18661
Remote Similarity 0.6603 NPC469358
Remote Similarity 0.6602 NPC472122
Remote Similarity 0.6602 NPC24594
Remote Similarity 0.6602 NPC288785
Remote Similarity 0.6598 NPC133609
Remote Similarity 0.6598 NPC14812
Remote Similarity 0.6597 NPC473565
Remote Similarity 0.6597 NPC238499
Remote Similarity 0.6595 NPC319232
Remote Similarity 0.6595 NPC24370
Remote Similarity 0.6594 NPC272174
Remote Similarity 0.6594 NPC472099
Remote Similarity 0.6588 NPC94752
Remote Similarity 0.6588 NPC17273
Remote Similarity 0.6588 NPC141612
Remote Similarity 0.6588 NPC135601
Remote Similarity 0.6588 NPC478077
Remote Similarity 0.6587 NPC472105
Remote Similarity 0.6587 NPC15840
Remote Similarity 0.6587 NPC187827
Remote Similarity 0.6585 NPC472123

Drug Structure

External Identifiers

TTD   DIB014573
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  435.16
ALogP  -1.4912
MLogP  3.22
XLogP  1.138
HDA  7
HBD  2
Rotatable Bonds  6
TPSA  105.75
RO5 Violation  0