Drug Information

Drug ID:  NPD5313
Drug Name:  Benzquinamide
Molecular Formula:  C22H32N2O5
Canonical SMILES:  CCN(C(=O)C1CN2CCc3c(C2CC1OC(=O)C)cc(c(c3)OC)OC)CC
Standard InCHI:  InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3
Standard InCHIKey:  JSZILQVIPPROJI-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD5313

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 0.8596 NPC222524
Intermediate Similarity 0.8389 NPC477258
Intermediate Similarity 0.8362 NPC477259
Intermediate Similarity 0.8362 NPC169387
Intermediate Similarity 0.8295 NPC102760
Intermediate Similarity 0.8212 NPC208890
Intermediate Similarity 0.815 NPC474708
Intermediate Similarity 0.8137 NPC128019
Intermediate Similarity 0.8137 NPC136860
Intermediate Similarity 0.8137 NPC476567
Intermediate Similarity 0.811 NPC7467
Intermediate Similarity 0.8092 NPC475845
Intermediate Similarity 0.807 NPC476569
Intermediate Similarity 0.8056 NPC230098
Intermediate Similarity 0.8054 NPC267414
Intermediate Similarity 0.8049 NPC16107
Intermediate Similarity 0.8049 NPC210437
Intermediate Similarity 0.8049 NPC476144
Intermediate Similarity 0.8049 NPC106295
Intermediate Similarity 0.8049 NPC51957
Intermediate Similarity 0.8043 NPC24228
Intermediate Similarity 0.8035 NPC57812
Intermediate Similarity 0.8035 NPC474324
Intermediate Similarity 0.8023 NPC231198
Intermediate Similarity 0.8012 NPC328750
Intermediate Similarity 0.8012 NPC188163
Intermediate Similarity 0.8012 NPC213206
Intermediate Similarity 0.8012 NPC474915
Intermediate Similarity 0.7978 NPC27887
Intermediate Similarity 0.7966 NPC35680
Intermediate Similarity 0.7964 NPC119669
Intermediate Similarity 0.795 NPC314682
Intermediate Similarity 0.7944 NPC474746
Intermediate Similarity 0.7944 NPC475981
Intermediate Similarity 0.7929 NPC80129
Intermediate Similarity 0.7929 NPC187022
Intermediate Similarity 0.7927 NPC130926
Intermediate Similarity 0.7882 NPC25084
Intermediate Similarity 0.7882 NPC146288
Intermediate Similarity 0.7882 NPC247639
Intermediate Similarity 0.7877 NPC220961
Intermediate Similarity 0.7877 NPC474745
Intermediate Similarity 0.7865 NPC241704
Intermediate Similarity 0.7857 NPC476579
Intermediate Similarity 0.7835 NPC159815
Intermediate Similarity 0.7824 NPC41178
Intermediate Similarity 0.7824 NPC138487
Intermediate Similarity 0.7824 NPC216459
Intermediate Similarity 0.7821 NPC474325
Intermediate Similarity 0.7811 NPC233029
Intermediate Similarity 0.7811 NPC210148
Intermediate Similarity 0.7809 NPC304675
Intermediate Similarity 0.7807 NPC73020
Intermediate Similarity 0.7807 NPC14622
Intermediate Similarity 0.7807 NPC215098
Intermediate Similarity 0.7807 NPC46744
Intermediate Similarity 0.7807 NPC124302
Intermediate Similarity 0.7807 NPC70290
Intermediate Similarity 0.7798 NPC151895
Intermediate Similarity 0.7798 NPC192768
Intermediate Similarity 0.7798 NPC220858
Intermediate Similarity 0.7798 NPC88249
Intermediate Similarity 0.7798 NPC97221
Intermediate Similarity 0.7791 NPC216816
Intermediate Similarity 0.7784 NPC475959
Intermediate Similarity 0.7778 NPC32154
Intermediate Similarity 0.7765 NPC237044
Intermediate Similarity 0.7749 NPC268077
Intermediate Similarity 0.7747 NPC116007
Intermediate Similarity 0.7746 NPC475780
Intermediate Similarity 0.7737 NPC202771
Intermediate Similarity 0.7737 NPC2173
Intermediate Similarity 0.7737 NPC119818
Intermediate Similarity 0.7737 NPC328700
Intermediate Similarity 0.773 NPC226708
Intermediate Similarity 0.7725 NPC120671
Intermediate Similarity 0.7725 NPC226652
Intermediate Similarity 0.7725 NPC314100
Intermediate Similarity 0.7725 NPC72788
Intermediate Similarity 0.7722 NPC160193
Intermediate Similarity 0.7719 NPC110416
Intermediate Similarity 0.7719 NPC207757
Intermediate Similarity 0.7719 NPC276588
Intermediate Similarity 0.7719 NPC295691
Intermediate Similarity 0.7719 NPC172765
Intermediate Similarity 0.7719 NPC469817
Intermediate Similarity 0.7719 NPC127674
Intermediate Similarity 0.7719 NPC249797
Intermediate Similarity 0.7719 NPC54379
Intermediate Similarity 0.7719 NPC2413
Intermediate Similarity 0.7719 NPC39701
Intermediate Similarity 0.7719 NPC278799
Intermediate Similarity 0.7719 NPC78733
Intermediate Similarity 0.7719 NPC189266
Intermediate Similarity 0.7719 NPC5238
Intermediate Similarity 0.7719 NPC204828
Intermediate Similarity 0.7719 NPC184026
Intermediate Similarity 0.7719 NPC193949
Intermediate Similarity 0.7711 NPC185838
Intermediate Similarity 0.7706 NPC148898
Intermediate Similarity 0.7692 NPC274026
Intermediate Similarity 0.7688 NPC477080
Intermediate Similarity 0.7679 NPC24233
Intermediate Similarity 0.7679 NPC476571
Intermediate Similarity 0.7679 NPC246587
Intermediate Similarity 0.7679 NPC147390
Intermediate Similarity 0.7679 NPC428
Intermediate Similarity 0.7679 NPC135538
Intermediate Similarity 0.7674 NPC31311
Intermediate Similarity 0.7674 NPC234392
Intermediate Similarity 0.7667 NPC474470
Intermediate Similarity 0.7663 NPC162694
Intermediate Similarity 0.7657 NPC475393
Intermediate Similarity 0.7653 NPC10732
Intermediate Similarity 0.7644 NPC135006
Intermediate Similarity 0.7644 NPC205167
Intermediate Similarity 0.7634 NPC475597
Intermediate Similarity 0.7634 NPC473716
Intermediate Similarity 0.7622 NPC237579
Intermediate Similarity 0.7622 NPC166979
Intermediate Similarity 0.7619 NPC321505
Intermediate Similarity 0.7619 NPC476151
Intermediate Similarity 0.7619 NPC179825
Intermediate Similarity 0.7619 NPC191376
Intermediate Similarity 0.7614 NPC121275
Intermediate Similarity 0.7614 NPC284183
Intermediate Similarity 0.7614 NPC4138
Intermediate Similarity 0.7607 NPC253429
Intermediate Similarity 0.7604 NPC207971
Intermediate Similarity 0.7602 NPC133011
Intermediate Similarity 0.7602 NPC82285
Intermediate Similarity 0.7586 NPC111485
Intermediate Similarity 0.7586 NPC106786
Intermediate Similarity 0.7584 NPC241055
Intermediate Similarity 0.7572 NPC147091
Intermediate Similarity 0.7572 NPC476443
Intermediate Similarity 0.7572 NPC133817
Intermediate Similarity 0.7571 NPC256012
Intermediate Similarity 0.7571 NPC240841
Intermediate Similarity 0.7571 NPC317272
Intermediate Similarity 0.7571 NPC42549
Intermediate Similarity 0.7571 NPC250846
Intermediate Similarity 0.7571 NPC268503
Intermediate Similarity 0.7562 NPC10653
Intermediate Similarity 0.7562 NPC318525
Intermediate Similarity 0.7557 NPC59567
Intermediate Similarity 0.7554 NPC83511
Intermediate Similarity 0.7553 NPC469816
Intermediate Similarity 0.7553 NPC469815
Intermediate Similarity 0.7544 NPC476568
Intermediate Similarity 0.7543 NPC249274
Intermediate Similarity 0.7529 NPC92541
Intermediate Similarity 0.7529 NPC103379
Intermediate Similarity 0.7529 NPC477565
Intermediate Similarity 0.7528 NPC100566
Intermediate Similarity 0.7528 NPC284842
Intermediate Similarity 0.7514 NPC276944
Intermediate Similarity 0.7514 NPC232514
Intermediate Similarity 0.7514 NPC238530
Intermediate Similarity 0.7513 NPC33256
Intermediate Similarity 0.75 NPC317439
Intermediate Similarity 0.75 NPC63646
Intermediate Similarity 0.75 NPC153631
Intermediate Similarity 0.75 NPC227060
Intermediate Similarity 0.75 NPC37272
Intermediate Similarity 0.75 NPC10908
Intermediate Similarity 0.75 NPC276890
Intermediate Similarity 0.75 NPC76682
Intermediate Similarity 0.75 NPC115284
Intermediate Similarity 0.75 NPC317145
Intermediate Similarity 0.75 NPC198498
Intermediate Similarity 0.7486 NPC66573
Intermediate Similarity 0.7486 NPC59028
Intermediate Similarity 0.7486 NPC92191
Intermediate Similarity 0.7485 NPC223125
Intermediate Similarity 0.7471 NPC57512
Intermediate Similarity 0.7459 NPC41376
Intermediate Similarity 0.7459 NPC251580
Intermediate Similarity 0.7459 NPC12424
Intermediate Similarity 0.7459 NPC2314
Intermediate Similarity 0.7459 NPC129518
Intermediate Similarity 0.7458 NPC320104
Intermediate Similarity 0.7448 NPC138830
Intermediate Similarity 0.7447 NPC63152
Intermediate Similarity 0.7446 NPC115906
Intermediate Similarity 0.7444 NPC109925
Intermediate Similarity 0.7443 NPC215829
Intermediate Similarity 0.7443 NPC97072
Intermediate Similarity 0.7442 NPC81733
Intermediate Similarity 0.7442 NPC326316
Intermediate Similarity 0.7439 NPC7018
Intermediate Similarity 0.7435 NPC71124
Intermediate Similarity 0.7433 NPC141440
Intermediate Similarity 0.743 NPC190332
Intermediate Similarity 0.743 NPC181653
Intermediate Similarity 0.7427 NPC60538
Intermediate Similarity 0.7427 NPC207824
Intermediate Similarity 0.7421 NPC125924
Intermediate Similarity 0.7416 NPC24465
Intermediate Similarity 0.7414 NPC99659

Drug Structure

External Identifiers

TTD   DAP000713
DrugBank   DB00767
ChEMBL   CHEMBL1201250
IUPHAR/BPS   7124
PharmaGKB   PA164749018
KEGG Drug   D00243
PubChem CID   2342
ChEBI   27662
CAS Number  63-12-7

Drug Properties

Molecular Weight  404.23
ALogP  -0.3557
MLogP  3.11
XLogP  1.728
HDA  5
HBD  0
Rotatable Bonds  13
TPSA  68.31
RO5 Violation  0