Drug Information

Drug ID:  NPD6173
Drug Name:  
Molecular Formula:  C25H23N5O6S
Canonical SMILES:  OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N=C([C@@H](c1ccccc1)N=C(c1c[nH]c2c(c1=O)nccc2)[O-])O
Standard InCHI:  InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/p-1/t15-,17-,19+,23-/m1/s1
Standard InCHIKey:  XMQVYNAURODYCQ-SLFBBCNNSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6173

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 0.7746 NPC143325
Intermediate Similarity 0.7703 NPC202812
Intermediate Similarity 0.7556 NPC478141
Intermediate Similarity 0.7522 NPC229893
Intermediate Similarity 0.7489 NPC63279
Intermediate Similarity 0.7466 NPC153980
Intermediate Similarity 0.7466 NPC471193
Intermediate Similarity 0.7466 NPC6865
Intermediate Similarity 0.7466 NPC471194
Intermediate Similarity 0.7457 NPC297642
Intermediate Similarity 0.7421 NPC72956
Intermediate Similarity 0.7407 NPC98864
Intermediate Similarity 0.7373 NPC57398
Intermediate Similarity 0.7356 NPC46895
Intermediate Similarity 0.7349 NPC248782
Intermediate Similarity 0.7327 NPC471944
Intermediate Similarity 0.7295 NPC73994
Intermediate Similarity 0.729 NPC294693
Intermediate Similarity 0.7289 NPC471192
Intermediate Similarity 0.726 NPC317701
Intermediate Similarity 0.7235 NPC293917
Intermediate Similarity 0.7235 NPC81535
Intermediate Similarity 0.7232 NPC31385
Intermediate Similarity 0.7232 NPC110602
Intermediate Similarity 0.7232 NPC75726
Intermediate Similarity 0.723 NPC473763
Intermediate Similarity 0.723 NPC117244
Intermediate Similarity 0.7225 NPC281049
Intermediate Similarity 0.7222 NPC477516
Intermediate Similarity 0.7222 NPC165743
Intermediate Similarity 0.7212 NPC61011
Intermediate Similarity 0.7204 NPC94752
Intermediate Similarity 0.7202 NPC470497
Intermediate Similarity 0.719 NPC228835
Intermediate Similarity 0.7189 NPC470499
Intermediate Similarity 0.7189 NPC474916
Intermediate Similarity 0.7179 NPC475969
Intermediate Similarity 0.7179 NPC475859
Intermediate Similarity 0.7179 NPC474877
Intermediate Similarity 0.7175 NPC472070
Intermediate Similarity 0.717 NPC17059
Intermediate Similarity 0.7168 NPC478157
Intermediate Similarity 0.7149 NPC473239
Intermediate Similarity 0.7149 NPC472259
Intermediate Similarity 0.7137 NPC477176
Intermediate Similarity 0.7137 NPC470729
Intermediate Similarity 0.7137 NPC470730
Intermediate Similarity 0.7137 NPC147983
Intermediate Similarity 0.7137 NPC177996
Intermediate Similarity 0.7137 NPC477175
Intermediate Similarity 0.7136 NPC213629
Intermediate Similarity 0.713 NPC266249
Intermediate Similarity 0.7124 NPC476491
Intermediate Similarity 0.7115 NPC83774
Intermediate Similarity 0.7109 NPC207851
Intermediate Similarity 0.7106 NPC477177
Intermediate Similarity 0.7105 NPC477416
Intermediate Similarity 0.7103 NPC154339
Intermediate Similarity 0.7098 NPC478158
Intermediate Similarity 0.7097 NPC79356
Intermediate Similarity 0.7097 NPC102592
Intermediate Similarity 0.7083 NPC267343
Intermediate Similarity 0.7081 NPC11126
Intermediate Similarity 0.708 NPC118940
Intermediate Similarity 0.7078 NPC103361
Intermediate Similarity 0.7075 NPC311282
Intermediate Similarity 0.7072 NPC473376
Intermediate Similarity 0.7067 NPC123839
Intermediate Similarity 0.7064 NPC78767
Intermediate Similarity 0.7064 NPC473814
Intermediate Similarity 0.7059 NPC143977
Intermediate Similarity 0.7059 NPC477549
Intermediate Similarity 0.7054 NPC469578
Intermediate Similarity 0.7045 NPC121327
Intermediate Similarity 0.704 NPC472064
Intermediate Similarity 0.7033 NPC248454
Intermediate Similarity 0.7032 NPC171317
Intermediate Similarity 0.7031 NPC27041
Intermediate Similarity 0.7028 NPC477003
Intermediate Similarity 0.7024 NPC41717
Intermediate Similarity 0.7023 NPC324091
Intermediate Similarity 0.7019 NPC469529
Intermediate Similarity 0.7019 NPC469938
Intermediate Similarity 0.7018 NPC477979
Intermediate Similarity 0.7018 NPC472116
Intermediate Similarity 0.7014 NPC475506
Intermediate Similarity 0.7014 NPC191415
Intermediate Similarity 0.7009 NPC24370
Intermediate Similarity 0.7009 NPC319232
Intermediate Similarity 0.7009 NPC278434
Intermediate Similarity 0.7004 NPC207686
Intermediate Similarity 0.7004 NPC75634
Intermediate Similarity 0.7 NPC283219
Intermediate Similarity 0.7 NPC248041
Intermediate Similarity 0.7 NPC126709
Remote Similarity 0.6996 NPC64216
Remote Similarity 0.6992 NPC316110
Remote Similarity 0.6992 NPC313587
Remote Similarity 0.6992 NPC315893
Remote Similarity 0.6987 NPC322064
Remote Similarity 0.6986 NPC141454
Remote Similarity 0.6982 NPC472062
Remote Similarity 0.6982 NPC472063
Remote Similarity 0.6982 NPC155143
Remote Similarity 0.6982 NPC472069
Remote Similarity 0.6972 NPC93390
Remote Similarity 0.6964 NPC471191
Remote Similarity 0.6964 NPC153400
Remote Similarity 0.6963 NPC62749
Remote Similarity 0.6963 NPC235684
Remote Similarity 0.696 NPC82370
Remote Similarity 0.6957 NPC314056
Remote Similarity 0.6955 NPC473640
Remote Similarity 0.6952 NPC145885
Remote Similarity 0.6952 NPC84827
Remote Similarity 0.6952 NPC14113
Remote Similarity 0.6948 NPC165495
Remote Similarity 0.6933 NPC475410
Remote Similarity 0.6933 NPC89987
Remote Similarity 0.6933 NPC469577
Remote Similarity 0.6927 NPC326422
Remote Similarity 0.6926 NPC477714
Remote Similarity 0.6923 NPC284338
Remote Similarity 0.6923 NPC273532
Remote Similarity 0.692 NPC132539
Remote Similarity 0.692 NPC469563
Remote Similarity 0.692 NPC88115
Remote Similarity 0.6919 NPC219336
Remote Similarity 0.6917 NPC478028
Remote Similarity 0.6916 NPC133003
Remote Similarity 0.6916 NPC469562
Remote Similarity 0.6916 NPC220594
Remote Similarity 0.6909 NPC272483
Remote Similarity 0.6909 NPC74153
Remote Similarity 0.6907 NPC186351
Remote Similarity 0.6905 NPC267885
Remote Similarity 0.6901 NPC163055
Remote Similarity 0.69 NPC54744
Remote Similarity 0.6899 NPC478012
Remote Similarity 0.6899 NPC478011
Remote Similarity 0.6895 NPC135950
Remote Similarity 0.6894 NPC19170
Remote Similarity 0.6883 NPC472285
Remote Similarity 0.6883 NPC477715
Remote Similarity 0.688 NPC155444
Remote Similarity 0.6875 NPC165599
Remote Similarity 0.6875 NPC91895
Remote Similarity 0.6875 NPC478013
Remote Similarity 0.6875 NPC476252
Remote Similarity 0.6873 NPC314176
Remote Similarity 0.6872 NPC183662
Remote Similarity 0.6872 NPC217372
Remote Similarity 0.6872 NPC111275
Remote Similarity 0.6872 NPC223791
Remote Similarity 0.6872 NPC107077
Remote Similarity 0.6872 NPC15573
Remote Similarity 0.6872 NPC162860
Remote Similarity 0.6866 NPC83111
Remote Similarity 0.6864 NPC472293
Remote Similarity 0.686 NPC478029
Remote Similarity 0.6858 NPC54420
Remote Similarity 0.6858 NPC244741
Remote Similarity 0.6857 NPC203468
Remote Similarity 0.6857 NPC149155
Remote Similarity 0.6857 NPC110500
Remote Similarity 0.6851 NPC476817
Remote Similarity 0.6847 NPC100321
Remote Similarity 0.684 NPC248462
Remote Similarity 0.6837 NPC15102
Remote Similarity 0.6835 NPC476460
Remote Similarity 0.6835 NPC138370
Remote Similarity 0.6833 NPC323752
Remote Similarity 0.6833 NPC106824
Remote Similarity 0.683 NPC182507
Remote Similarity 0.683 NPC106757
Remote Similarity 0.6829 NPC477418
Remote Similarity 0.6829 NPC477420
Remote Similarity 0.6825 NPC74619
Remote Similarity 0.6824 NPC315804
Remote Similarity 0.6824 NPC313804
Remote Similarity 0.682 NPC321708
Remote Similarity 0.682 NPC260434
Remote Similarity 0.6818 NPC19692
Remote Similarity 0.6818 NPC220151
Remote Similarity 0.6814 NPC472065
Remote Similarity 0.6812 NPC233380
Remote Similarity 0.681 NPC312645
Remote Similarity 0.681 NPC79386
Remote Similarity 0.6808 NPC91179
Remote Similarity 0.6807 NPC297862
Remote Similarity 0.6807 NPC191382
Remote Similarity 0.6807 NPC56109
Remote Similarity 0.6805 NPC182222
Remote Similarity 0.6802 NPC476143
Remote Similarity 0.6791 NPC470003
Remote Similarity 0.6784 NPC270918
Remote Similarity 0.6784 NPC323927
Remote Similarity 0.6773 NPC472295
Remote Similarity 0.6773 NPC269886
Remote Similarity 0.6773 NPC473821

Drug Structure

External Identifiers

TTD   DNAP001578
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   23663957
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  520.13
ALogP  -1.803
MLogP  2.89
XLogP  3.378
HDA  11
HBD  3
Rotatable Bonds  11
TPSA  192.91
RO5 Violation  1