Drug Information

Drug ID:  NPD6263
Drug Name:  
Molecular Formula:  C25H28N4O5S
Canonical SMILES:  COC(=O)c1[nH]c2c(c1)c(ccc2)N1CCN(CC1)CCCCN1C(=O)c2c(S1(=O)=O)cccc2
Standard InCHI:  InChI=1S/C25H28N4O5S/c1-34-25(31)21-17-19-20(26-21)8-6-9-22(19)28-15-13-27(14-16-28)11-4-5-12-29-24(30)18-7-2-3-10-23(18)35(29,32)33/h2-3,6-10,17,26H,4-5,11-16H2,1H3
Standard InCHIKey:  LPPRLWFUMJHAKF-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6263

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 0.7955 NPC477979
Intermediate Similarity 0.7838 NPC36405
Intermediate Similarity 0.7788 NPC132539
Intermediate Similarity 0.7783 NPC118940
Intermediate Similarity 0.7644 NPC312645
Intermediate Similarity 0.7589 NPC89508
Intermediate Similarity 0.7569 NPC471944
Intermediate Similarity 0.7546 NPC141454
Intermediate Similarity 0.7468 NPC194740
Intermediate Similarity 0.7453 NPC160381
Intermediate Similarity 0.7444 NPC266249
Intermediate Similarity 0.7421 NPC165599
Intermediate Similarity 0.7406 NPC133003
Intermediate Similarity 0.7404 NPC267853
Intermediate Similarity 0.7384 NPC316411
Intermediate Similarity 0.7383 NPC63199
Intermediate Similarity 0.7383 NPC102338
Intermediate Similarity 0.7383 NPC111602
Intermediate Similarity 0.7383 NPC196251
Intermediate Similarity 0.7381 NPC469896
Intermediate Similarity 0.7378 NPC123839
Intermediate Similarity 0.7373 NPC244897
Intermediate Similarity 0.7371 NPC229893
Intermediate Similarity 0.7345 NPC82370
Intermediate Similarity 0.7339 NPC102592
Intermediate Similarity 0.7339 NPC79356
Intermediate Similarity 0.7336 NPC305984
Intermediate Similarity 0.7321 NPC244741
Intermediate Similarity 0.7316 NPC323969
Intermediate Similarity 0.7309 NPC473239
Intermediate Similarity 0.7294 NPC220151
Intermediate Similarity 0.7294 NPC19692
Intermediate Similarity 0.7277 NPC277350
Intermediate Similarity 0.7257 NPC315062
Intermediate Similarity 0.725 NPC15801
Intermediate Similarity 0.7249 NPC478157
Intermediate Similarity 0.7203 NPC192712
Intermediate Similarity 0.7181 NPC478158
Intermediate Similarity 0.7179 NPC478141
Intermediate Similarity 0.7169 NPC269886
Intermediate Similarity 0.7169 NPC472295
Intermediate Similarity 0.7169 NPC247735
Intermediate Similarity 0.7169 NPC472210
Intermediate Similarity 0.7169 NPC81802
Intermediate Similarity 0.7167 NPC272174
Intermediate Similarity 0.7155 NPC303658
Intermediate Similarity 0.715 NPC470205
Intermediate Similarity 0.7143 NPC57398
Intermediate Similarity 0.7143 NPC161861
Intermediate Similarity 0.7143 NPC148183
Intermediate Similarity 0.7143 NPC152768
Intermediate Similarity 0.7137 NPC474896
Intermediate Similarity 0.7136 NPC91179
Intermediate Similarity 0.7131 NPC157931
Intermediate Similarity 0.7117 NPC67288
Intermediate Similarity 0.7112 NPC472285
Intermediate Similarity 0.711 NPC324091
Intermediate Similarity 0.7107 NPC184680
Intermediate Similarity 0.7106 NPC31097
Intermediate Similarity 0.7104 NPC245916
Intermediate Similarity 0.7101 NPC471762
Intermediate Similarity 0.7101 NPC33949
Intermediate Similarity 0.7093 NPC321428
Intermediate Similarity 0.7093 NPC270918
Intermediate Similarity 0.7089 NPC219336
Intermediate Similarity 0.7078 NPC470785
Intermediate Similarity 0.7069 NPC322064
Intermediate Similarity 0.7068 NPC14812
Intermediate Similarity 0.7066 NPC57453
Intermediate Similarity 0.7054 NPC128265
Intermediate Similarity 0.7054 NPC294909
Intermediate Similarity 0.7054 NPC214428
Intermediate Similarity 0.7054 NPC254240
Intermediate Similarity 0.7054 NPC312870
Intermediate Similarity 0.7054 NPC199851
Intermediate Similarity 0.7045 NPC55493
Intermediate Similarity 0.7042 NPC217372
Intermediate Similarity 0.7042 NPC260434
Intermediate Similarity 0.7042 NPC183662
Intermediate Similarity 0.7042 NPC15573
Intermediate Similarity 0.7035 NPC317701
Intermediate Similarity 0.7033 NPC470509
Intermediate Similarity 0.7032 NPC329858
Intermediate Similarity 0.7029 NPC66777
Intermediate Similarity 0.7027 NPC472116
Intermediate Similarity 0.7025 NPC39370
Intermediate Similarity 0.7018 NPC243850
Intermediate Similarity 0.7012 NPC473186
Intermediate Similarity 0.7009 NPC281049
Intermediate Similarity 0.7008 NPC470784
Remote Similarity 0.6991 NPC143533
Remote Similarity 0.6987 NPC257851
Remote Similarity 0.6986 NPC175474
Remote Similarity 0.6983 NPC472291
Remote Similarity 0.6983 NPC39500
Remote Similarity 0.6971 NPC475969
Remote Similarity 0.6971 NPC475859
Remote Similarity 0.6971 NPC474877
Remote Similarity 0.6967 NPC104712
Remote Similarity 0.6967 NPC184225
Remote Similarity 0.6958 NPC311906
Remote Similarity 0.6955 NPC314333
Remote Similarity 0.6951 NPC472293
Remote Similarity 0.6939 NPC101350
Remote Similarity 0.6933 NPC123395
Remote Similarity 0.6929 NPC470730
Remote Similarity 0.6929 NPC477175
Remote Similarity 0.6929 NPC470729
Remote Similarity 0.6929 NPC477176
Remote Similarity 0.6923 NPC138370
Remote Similarity 0.6916 NPC162730
Remote Similarity 0.6916 NPC84347
Remote Similarity 0.6914 NPC63279
Remote Similarity 0.6907 NPC288987
Remote Similarity 0.6904 NPC21638
Remote Similarity 0.6901 NPC477177
Remote Similarity 0.6901 NPC252572
Remote Similarity 0.69 NPC471191
Remote Similarity 0.69 NPC300156
Remote Similarity 0.6898 NPC235685
Remote Similarity 0.6895 NPC135601
Remote Similarity 0.6895 NPC141612
Remote Similarity 0.6895 NPC17273
Remote Similarity 0.6892 NPC472292
Remote Similarity 0.6891 NPC144452
Remote Similarity 0.689 NPC478083
Remote Similarity 0.689 NPC53534
Remote Similarity 0.6887 NPC471943
Remote Similarity 0.6886 NPC476098
Remote Similarity 0.6885 NPC297642
Remote Similarity 0.688 NPC118228
Remote Similarity 0.6878 NPC472112
Remote Similarity 0.6875 NPC24370
Remote Similarity 0.6875 NPC319232
Remote Similarity 0.6872 NPC98864
Remote Similarity 0.6872 NPC165743
Remote Similarity 0.687 NPC4687
Remote Similarity 0.687 NPC54420
Remote Similarity 0.6867 NPC75726
Remote Similarity 0.6867 NPC31385
Remote Similarity 0.6867 NPC110602
Remote Similarity 0.6867 NPC473493
Remote Similarity 0.6867 NPC75634
Remote Similarity 0.6864 NPC184408
Remote Similarity 0.6864 NPC473041
Remote Similarity 0.6864 NPC96321
Remote Similarity 0.686 NPC152620
Remote Similarity 0.6858 NPC192674
Remote Similarity 0.6858 NPC472296
Remote Similarity 0.6858 NPC472297
Remote Similarity 0.6858 NPC241024
Remote Similarity 0.6857 NPC8104
Remote Similarity 0.6856 NPC473376
Remote Similarity 0.6846 NPC304307
Remote Similarity 0.6846 NPC476491
Remote Similarity 0.6846 NPC34580
Remote Similarity 0.6846 NPC118559
Remote Similarity 0.6846 NPC124920
Remote Similarity 0.6846 NPC478078
Remote Similarity 0.6846 NPC261251
Remote Similarity 0.6844 NPC284888
Remote Similarity 0.6842 NPC474116
Remote Similarity 0.684 NPC470280
Remote Similarity 0.684 NPC39679
Remote Similarity 0.6838 NPC54744
Remote Similarity 0.6833 NPC221873
Remote Similarity 0.6831 NPC474688
Remote Similarity 0.6825 NPC165964
Remote Similarity 0.6822 NPC471197
Remote Similarity 0.6818 NPC100547
Remote Similarity 0.6818 NPC274640
Remote Similarity 0.6816 NPC472113
Remote Similarity 0.6814 NPC131887
Remote Similarity 0.681 NPC162860
Remote Similarity 0.6807 NPC472099
Remote Similarity 0.6806 NPC28848
Remote Similarity 0.6806 NPC14325
Remote Similarity 0.6805 NPC214142
Remote Similarity 0.6804 NPC21429
Remote Similarity 0.6803 NPC196718
Remote Similarity 0.6802 NPC83111
Remote Similarity 0.6795 NPC318299
Remote Similarity 0.6795 NPC153980
Remote Similarity 0.6795 NPC471194
Remote Similarity 0.6795 NPC471193
Remote Similarity 0.6795 NPC6865
Remote Similarity 0.6793 NPC471198
Remote Similarity 0.6792 NPC475271
Remote Similarity 0.6792 NPC51388
Remote Similarity 0.679 NPC322135
Remote Similarity 0.679 NPC223409
Remote Similarity 0.679 NPC95240
Remote Similarity 0.6787 NPC17059
Remote Similarity 0.6784 NPC74413
Remote Similarity 0.6784 NPC303374
Remote Similarity 0.678 NPC471192
Remote Similarity 0.678 NPC85702
Remote Similarity 0.6776 NPC323752
Remote Similarity 0.6776 NPC323198
Remote Similarity 0.6774 NPC475816

Drug Structure

External Identifiers

TTD   DNC001314
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3037456
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  496.18
ALogP  -1.9492
MLogP  3.11
XLogP  2.759
HDA  9
HBD  1
Rotatable Bonds  9
TPSA  111.4
RO5 Violation  0