Drug Information

Drug ID:  NPD6181
Drug Name:  CGS-26529
Molecular Formula:  C25H24FN3O4
Canonical SMILES:  Fc1ccc(cc1)c1ccc(cc1)CN1CCc2c(C1=O)ccc(c2)OCCN(C(=N)O)O
Standard InCHI:  InChI=1S/C25H24FN3O4/c26-21-7-5-19(6-8-21)18-3-1-17(2-4-18)16-28-12-11-20-15-22(9-10-23(20)24(28)30)33-14-13-29(32)25(27)31/h1-10,15,32H,11-14,16H2,(H2,27,31)
Standard InCHIKey:  QFDRKYCYRMSXMS-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6181

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 0.7539 NPC235194
Intermediate Similarity 0.7389 NPC119669
Intermediate Similarity 0.7297 NPC135006
Intermediate Similarity 0.724 NPC222524
Intermediate Similarity 0.7238 NPC38964
Intermediate Similarity 0.7209 NPC266425
Intermediate Similarity 0.717 NPC82056
Intermediate Similarity 0.7166 NPC153631
Intermediate Similarity 0.7094 NPC5374
Intermediate Similarity 0.7083 NPC227683
Intermediate Similarity 0.7077 NPC99723
Intermediate Similarity 0.703 NPC477258
Remote Similarity 0.6985 NPC477259
Remote Similarity 0.6985 NPC169387
Remote Similarity 0.697 NPC149571
Remote Similarity 0.6957 NPC207971
Remote Similarity 0.695 NPC208890
Remote Similarity 0.6947 NPC233650
Remote Similarity 0.6938 NPC308943
Remote Similarity 0.6923 NPC268077
Remote Similarity 0.6912 NPC24228
Remote Similarity 0.6911 NPC134858
Remote Similarity 0.6907 NPC67978
Remote Similarity 0.6907 NPC303581
Remote Similarity 0.6904 NPC220961
Remote Similarity 0.6891 NPC86469
Remote Similarity 0.6884 NPC116007
Remote Similarity 0.6878 NPC71124
Remote Similarity 0.6856 NPC164608
Remote Similarity 0.6853 NPC121400
Remote Similarity 0.6853 NPC327005
Remote Similarity 0.6853 NPC73555
Remote Similarity 0.6839 NPC210140
Remote Similarity 0.6839 NPC150879
Remote Similarity 0.6837 NPC308267
Remote Similarity 0.6834 NPC138083
Remote Similarity 0.6833 NPC470925
Remote Similarity 0.6831 NPC290404
Remote Similarity 0.6825 NPC79328
Remote Similarity 0.6823 NPC66490
Remote Similarity 0.6818 NPC27887
Remote Similarity 0.6816 NPC124626
Remote Similarity 0.6811 NPC92541
Remote Similarity 0.6811 NPC219162
Remote Similarity 0.6802 NPC315914
Remote Similarity 0.68 NPC83511
Remote Similarity 0.6789 NPC221864
Remote Similarity 0.6788 NPC195392
Remote Similarity 0.6786 NPC256935
Remote Similarity 0.6782 NPC469437
Remote Similarity 0.6777 NPC222561
Remote Similarity 0.6777 NPC257266
Remote Similarity 0.6774 NPC478189
Remote Similarity 0.6772 NPC247639
Remote Similarity 0.6772 NPC476443
Remote Similarity 0.6772 NPC133817
Remote Similarity 0.6772 NPC25084
Remote Similarity 0.6771 NPC476569
Remote Similarity 0.6771 NPC475393
Remote Similarity 0.6765 NPC254957
Remote Similarity 0.676 NPC471316
Remote Similarity 0.6757 NPC470019
Remote Similarity 0.6757 NPC130941
Remote Similarity 0.6754 NPC271388
Remote Similarity 0.6754 NPC230956
Remote Similarity 0.6754 NPC205255
Remote Similarity 0.6754 NPC119649
Remote Similarity 0.6754 NPC235143
Remote Similarity 0.6745 NPC257728
Remote Similarity 0.6736 NPC169743
Remote Similarity 0.6736 NPC209377
Remote Similarity 0.6733 NPC329790
Remote Similarity 0.6723 NPC132308
Remote Similarity 0.672 NPC123323
Remote Similarity 0.6719 NPC79402
Remote Similarity 0.6719 NPC60186
Remote Similarity 0.6719 NPC80759
Remote Similarity 0.6717 NPC32064
Remote Similarity 0.6715 NPC124302
Remote Similarity 0.6715 NPC215098
Remote Similarity 0.6715 NPC70290
Remote Similarity 0.6715 NPC83019
Remote Similarity 0.6715 NPC14622
Remote Similarity 0.6715 NPC73020
Remote Similarity 0.6715 NPC46744
Remote Similarity 0.6714 NPC153365
Remote Similarity 0.6713 NPC55470
Remote Similarity 0.6713 NPC298449
Remote Similarity 0.6704 NPC106606
Remote Similarity 0.6703 NPC95075
Remote Similarity 0.6703 NPC144863
Remote Similarity 0.6703 NPC253883
Remote Similarity 0.6703 NPC90844
Remote Similarity 0.6702 NPC26601
Remote Similarity 0.6702 NPC7393
Remote Similarity 0.6702 NPC58661
Remote Similarity 0.6701 NPC193853
Remote Similarity 0.6701 NPC268503
Remote Similarity 0.6701 NPC223077
Remote Similarity 0.6701 NPC240841
Remote Similarity 0.6701 NPC317272
Remote Similarity 0.6701 NPC256012
Remote Similarity 0.6701 NPC56887
Remote Similarity 0.6701 NPC42549
Remote Similarity 0.6701 NPC250846
Remote Similarity 0.67 NPC283207
Remote Similarity 0.67 NPC237579
Remote Similarity 0.6699 NPC316164
Remote Similarity 0.6684 NPC186063
Remote Similarity 0.6684 NPC29647
Remote Similarity 0.6683 NPC309692
Remote Similarity 0.6683 NPC267414
Remote Similarity 0.6667 NPC100573
Remote Similarity 0.6667 NPC207873
Remote Similarity 0.6667 NPC90185
Remote Similarity 0.6667 NPC204580
Remote Similarity 0.6667 NPC470708
Remote Similarity 0.6651 NPC242728
Remote Similarity 0.6651 NPC226652
Remote Similarity 0.6651 NPC314100
Remote Similarity 0.6651 NPC314946
Remote Similarity 0.6651 NPC72788
Remote Similarity 0.6651 NPC120671
Remote Similarity 0.665 NPC108434
Remote Similarity 0.665 NPC475215
Remote Similarity 0.665 NPC469815
Remote Similarity 0.665 NPC469816
Remote Similarity 0.665 NPC129578
Remote Similarity 0.6649 NPC476579
Remote Similarity 0.6649 NPC308006
Remote Similarity 0.6648 NPC188163
Remote Similarity 0.6648 NPC213206
Remote Similarity 0.6648 NPC328750
Remote Similarity 0.6648 NPC474915
Remote Similarity 0.6636 NPC46990
Remote Similarity 0.6635 NPC17677
Remote Similarity 0.6634 NPC226708
Remote Similarity 0.6634 NPC276120
Remote Similarity 0.6633 NPC241704
Remote Similarity 0.6633 NPC241055
Remote Similarity 0.6633 NPC35680
Remote Similarity 0.6632 NPC244112
Remote Similarity 0.663 NPC186647
Remote Similarity 0.6618 NPC64140
Remote Similarity 0.6618 NPC141440
Remote Similarity 0.6618 NPC174122
Remote Similarity 0.6618 NPC166979
Remote Similarity 0.6618 NPC125924
Remote Similarity 0.6617 NPC298339
Remote Similarity 0.6608 NPC316292
Remote Similarity 0.6605 NPC14390
Remote Similarity 0.6603 NPC207239
Remote Similarity 0.6601 NPC214629
Remote Similarity 0.6596 NPC472839
Remote Similarity 0.6595 NPC185838
Remote Similarity 0.6593 NPC314682
Remote Similarity 0.6592 NPC473360
Remote Similarity 0.6592 NPC470406
Remote Similarity 0.6588 NPC2173
Remote Similarity 0.6588 NPC202771
Remote Similarity 0.6588 NPC328700
Remote Similarity 0.6588 NPC119818
Remote Similarity 0.6587 NPC281629
Remote Similarity 0.6587 NPC66909
Remote Similarity 0.6582 NPC284842
Remote Similarity 0.6578 NPC476571
Remote Similarity 0.6578 NPC24233
Remote Similarity 0.6578 NPC428
Remote Similarity 0.6578 NPC147390
Remote Similarity 0.6578 NPC246587
Remote Similarity 0.6578 NPC135538
Remote Similarity 0.6576 NPC128019
Remote Similarity 0.6576 NPC136860
Remote Similarity 0.6576 NPC476567
Remote Similarity 0.6575 NPC238412
Remote Similarity 0.6571 NPC218323
Remote Similarity 0.6569 NPC162694
Remote Similarity 0.6569 NPC234069
Remote Similarity 0.6567 NPC32154
Remote Similarity 0.6564 NPC231198
Remote Similarity 0.6564 NPC471651
Remote Similarity 0.6561 NPC472837
Remote Similarity 0.6561 NPC81733
Remote Similarity 0.6561 NPC326316
Remote Similarity 0.6561 NPC170101
Remote Similarity 0.6557 NPC470407
Remote Similarity 0.6556 NPC196708
Remote Similarity 0.6545 NPC319320
Remote Similarity 0.6545 NPC287757
Remote Similarity 0.6543 NPC207824
Remote Similarity 0.6543 NPC60538
Remote Similarity 0.6543 NPC470088
Remote Similarity 0.6542 NPC314596
Remote Similarity 0.654 NPC151470
Remote Similarity 0.654 NPC64576
Remote Similarity 0.654 NPC254045
Remote Similarity 0.654 NPC201055
Remote Similarity 0.6538 NPC470023
Remote Similarity 0.6538 NPC160747
Remote Similarity 0.6538 NPC470646

Drug Structure

External Identifiers

TTD   DIB016216
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  449.18
ALogP  -0.542
MLogP  3.33
XLogP  5.491
HDA  4
HBD  3
Rotatable Bonds  11
TPSA  97.09
RO5 Violation  1