Drug Information

Drug ID:  NPD7062
Drug Name:  S-9788
Molecular Formula:  C28H33F2N7
Canonical SMILES:  C=CCN=c1[nH]c(=NCC=C)[nH]c(n1)N1CCC(CC1)NCC(c1ccc(cc1)F)c1ccc(cc1)F
Standard InCHI:  InChI=1S/C28H33F2N7/c1-3-15-31-26-34-27(32-16-4-2)36-28(35-26)37-17-13-24(14-18-37)33-19-25(20-5-9-22(29)10-6-20)21-7-11-23(30)12-8-21/h3-12,24-25,33H,1-2,13-19H2,(H2,31,32,34,35,36)
Standard InCHIKey:  GERNFWKTMKWULM-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7062

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 0.7477 NPC329430
Intermediate Similarity 0.7232 NPC322040
Intermediate Similarity 0.7054 NPC470926
Intermediate Similarity 0.7018 NPC108339
Remote Similarity 0.6957 NPC471320
Remote Similarity 0.6957 NPC471319
Remote Similarity 0.6881 NPC169016
Remote Similarity 0.6789 NPC119677
Remote Similarity 0.6783 NPC7067
Remote Similarity 0.6757 NPC258046
Remote Similarity 0.6716 NPC252794
Remote Similarity 0.6667 NPC239854
Remote Similarity 0.6638 NPC469330
Remote Similarity 0.6591 NPC475915
Remote Similarity 0.6577 NPC133162
Remote Similarity 0.6504 NPC474695
Remote Similarity 0.6455 NPC231986
Remote Similarity 0.6449 NPC139658
Remote Similarity 0.6446 NPC474582
Remote Similarity 0.6438 NPC314114
Remote Similarity 0.6393 NPC291610
Remote Similarity 0.635 NPC477937
Remote Similarity 0.6349 NPC77294
Remote Similarity 0.6339 NPC104070
Remote Similarity 0.6288 NPC313449
Remote Similarity 0.6262 NPC122327
Remote Similarity 0.6262 NPC113000
Remote Similarity 0.6262 NPC112609
Remote Similarity 0.626 NPC288232
Remote Similarity 0.6239 NPC98269
Remote Similarity 0.6239 NPC290638
Remote Similarity 0.6239 NPC325662
Remote Similarity 0.6222 NPC273830
Remote Similarity 0.622 NPC164802
Remote Similarity 0.6198 NPC311242
Remote Similarity 0.619 NPC473498
Remote Similarity 0.6187 NPC145754
Remote Similarity 0.6182 NPC12857
Remote Similarity 0.616 NPC275467
Remote Similarity 0.616 NPC469974
Remote Similarity 0.6138 NPC132636
Remote Similarity 0.6132 NPC229235
Remote Similarity 0.6121 NPC60408
Remote Similarity 0.6119 NPC264580
Remote Similarity 0.6111 NPC473418
Remote Similarity 0.6103 NPC71684
Remote Similarity 0.6055 NPC276699
Remote Similarity 0.6053 NPC109787
Remote Similarity 0.6043 NPC52764
Remote Similarity 0.6042 NPC267237
Remote Similarity 0.6014 NPC32858
Remote Similarity 0.6014 NPC194857
Remote Similarity 0.6 NPC320656
Remote Similarity 0.6 NPC271642
Remote Similarity 0.5985 NPC314141
Remote Similarity 0.5985 NPC314192
Remote Similarity 0.5984 NPC167336
Remote Similarity 0.5972 NPC101165
Remote Similarity 0.597 NPC313673
Remote Similarity 0.5969 NPC302790
Remote Similarity 0.5944 NPC126458
Remote Similarity 0.594 NPC246904
Remote Similarity 0.5935 NPC472258
Remote Similarity 0.5926 NPC192209
Remote Similarity 0.5921 NPC204141
Remote Similarity 0.5915 NPC40488
Remote Similarity 0.5912 NPC326232
Remote Similarity 0.5909 NPC98976
Remote Similarity 0.5906 NPC168861
Remote Similarity 0.5902 NPC303045
Remote Similarity 0.5902 NPC161972
Remote Similarity 0.5897 NPC203076
Remote Similarity 0.589 NPC314835
Remote Similarity 0.5878 NPC214988
Remote Similarity 0.5872 NPC244738
Remote Similarity 0.5871 NPC206592
Remote Similarity 0.5865 NPC187036
Remote Similarity 0.5854 NPC25565
Remote Similarity 0.5852 NPC470544
Remote Similarity 0.5849 NPC475990
Remote Similarity 0.5847 NPC305602
Remote Similarity 0.5847 NPC17497
Remote Similarity 0.5833 NPC191444
Remote Similarity 0.5833 NPC219246
Remote Similarity 0.5827 NPC474430
Remote Similarity 0.582 NPC471309
Remote Similarity 0.5817 NPC469735
Remote Similarity 0.5809 NPC470545
Remote Similarity 0.5806 NPC473501
Remote Similarity 0.5806 NPC475439
Remote Similarity 0.5802 NPC292758
Remote Similarity 0.5802 NPC65855
Remote Similarity 0.5793 NPC325479
Remote Similarity 0.5785 NPC226438
Remote Similarity 0.5779 NPC469740
Remote Similarity 0.5778 NPC473573
Remote Similarity 0.5766 NPC470546
Remote Similarity 0.5766 NPC220698
Remote Similarity 0.5758 NPC319579
Remote Similarity 0.575 NPC176858
Remote Similarity 0.5735 NPC125416
Remote Similarity 0.5734 NPC478079
Remote Similarity 0.5732 NPC469975
Remote Similarity 0.5704 NPC33742
Remote Similarity 0.5688 NPC472543
Remote Similarity 0.5687 NPC193740
Remote Similarity 0.5687 NPC222029
Remote Similarity 0.5682 NPC24777
Remote Similarity 0.5676 NPC299134
Remote Similarity 0.5672 NPC474584
Remote Similarity 0.5664 NPC119326
Remote Similarity 0.566 NPC476219
Remote Similarity 0.5652 NPC221786
Remote Similarity 0.5652 NPC474880
Remote Similarity 0.5652 NPC276085
Remote Similarity 0.5649 NPC79618
Remote Similarity 0.5649 NPC434
Remote Similarity 0.5646 NPC149379
Remote Similarity 0.5638 NPC478140
Remote Similarity 0.5633 NPC117032
Remote Similarity 0.563 NPC296163
Remote Similarity 0.5629 NPC130251
Remote Similarity 0.5625 NPC329375
Remote Similarity 0.5621 NPC63157
Remote Similarity 0.5621 NPC473868
Remote Similarity 0.5615 NPC143516
Remote Similarity 0.5608 NPC313352
Remote Similarity 0.5603 NPC109151

Drug Structure

External Identifiers

TTD   DIB001595
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  505.28
ALogP  0.3821
MLogP  3.55
XLogP  6.34
HDA  7
HBD  3
Rotatable Bonds  12
TPSA  76.41
RO5 Violation  1