Drug Information

Drug ID:  NPD4134
Drug Name:  
Molecular Formula:  C20H26N6O4S
Canonical SMILES:  NC(=N)NCCC[C@@H](C(=O)c1nc2c(s1)cccc2)N=C([C@@H]1C[C@H](CN1C(=O)C)O)O
Standard InCHI:  InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15+/m1/s1
Standard InCHIKey:  VXDAVYUFYPFGDX-SNPRPXQTSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4134

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 0.7176 NPC79386
Remote Similarity 0.6866 NPC320968
Remote Similarity 0.6814 NPC96016
Remote Similarity 0.6804 NPC54744
Remote Similarity 0.6744 NPC473376
Remote Similarity 0.6723 NPC478030
Remote Similarity 0.6667 NPC63279
Remote Similarity 0.6651 NPC155143
Remote Similarity 0.6638 NPC297642
Remote Similarity 0.6635 NPC188104
Remote Similarity 0.6618 NPC91179
Remote Similarity 0.6618 NPC40530
Remote Similarity 0.6618 NPC314281
Remote Similarity 0.6608 NPC64216
Remote Similarity 0.6605 NPC475506
Remote Similarity 0.6603 NPC122427
Remote Similarity 0.6592 NPC273714
Remote Similarity 0.6571 NPC210123
Remote Similarity 0.6556 NPC151779
Remote Similarity 0.654 NPC165538
Remote Similarity 0.6524 NPC329961
Remote Similarity 0.6509 NPC476414
Remote Similarity 0.6507 NPC19170
Remote Similarity 0.6479 NPC239660
Remote Similarity 0.6479 NPC294693
Remote Similarity 0.6479 NPC106235
Remote Similarity 0.6476 NPC213629
Remote Similarity 0.6471 NPC162860
Remote Similarity 0.6471 NPC223791
Remote Similarity 0.6471 NPC107077
Remote Similarity 0.6465 NPC171317
Remote Similarity 0.6465 NPC473640
Remote Similarity 0.6462 NPC476413
Remote Similarity 0.6452 NPC9635
Remote Similarity 0.6438 NPC475969
Remote Similarity 0.6438 NPC474877
Remote Similarity 0.6438 NPC475859
Remote Similarity 0.6429 NPC17059
Remote Similarity 0.6422 NPC297862
Remote Similarity 0.6415 NPC243716
Remote Similarity 0.641 NPC89987
Remote Similarity 0.6396 NPC478158
Remote Similarity 0.6395 NPC470730
Remote Similarity 0.6395 NPC477175
Remote Similarity 0.6395 NPC69843
Remote Similarity 0.6395 NPC470729
Remote Similarity 0.6395 NPC477176
Remote Similarity 0.6393 NPC138562
Remote Similarity 0.6387 NPC320863
Remote Similarity 0.638 NPC54420
Remote Similarity 0.6368 NPC477177
Remote Similarity 0.6364 NPC469814
Remote Similarity 0.6359 NPC100321
Remote Similarity 0.6344 NPC238945
Remote Similarity 0.634 NPC475196
Remote Similarity 0.634 NPC165743
Remote Similarity 0.6326 NPC46811
Remote Similarity 0.632 NPC476817
Remote Similarity 0.6316 NPC270834
Remote Similarity 0.6316 NPC161143
Remote Similarity 0.6311 NPC110602
Remote Similarity 0.6311 NPC75634
Remote Similarity 0.6311 NPC31385
Remote Similarity 0.6311 NPC75726
Remote Similarity 0.6304 NPC287895
Remote Similarity 0.6303 NPC112489
Remote Similarity 0.63 NPC470731
Remote Similarity 0.63 NPC470732
Remote Similarity 0.6284 NPC293917
Remote Similarity 0.6277 NPC327095
Remote Similarity 0.6277 NPC312942
Remote Similarity 0.6256 NPC49051
Remote Similarity 0.6256 NPC478157
Remote Similarity 0.625 NPC40455
Remote Similarity 0.623 NPC69277
Remote Similarity 0.6226 NPC46022
Remote Similarity 0.6226 NPC94752
Remote Similarity 0.6212 NPC161108
Remote Similarity 0.6209 NPC228835
Remote Similarity 0.6207 NPC253987
Remote Similarity 0.6195 NPC476103
Remote Similarity 0.6175 NPC41982
Remote Similarity 0.6174 NPC475736
Remote Similarity 0.6171 NPC143325
Remote Similarity 0.6143 NPC164228
Remote Similarity 0.6142 NPC314056
Remote Similarity 0.6135 NPC161861
Remote Similarity 0.6125 NPC478028
Remote Similarity 0.6124 NPC161242
Remote Similarity 0.6121 NPC238242
Remote Similarity 0.6111 NPC473763
Remote Similarity 0.6111 NPC117244
Remote Similarity 0.6106 NPC14877
Remote Similarity 0.6106 NPC145178
Remote Similarity 0.6106 NPC97106
Remote Similarity 0.6106 NPC475350
Remote Similarity 0.6104 NPC281049
Remote Similarity 0.6095 NPC11126
Remote Similarity 0.6085 NPC474196
Remote Similarity 0.6085 NPC163055
Remote Similarity 0.6078 NPC476418
Remote Similarity 0.6074 NPC478029
Remote Similarity 0.607 NPC478013
Remote Similarity 0.6066 NPC249662
Remote Similarity 0.6066 NPC16659
Remote Similarity 0.6062 NPC71238
Remote Similarity 0.6058 NPC80528
Remote Similarity 0.6057 NPC477420
Remote Similarity 0.6057 NPC477418
Remote Similarity 0.6052 NPC474195
Remote Similarity 0.6052 NPC272174
Remote Similarity 0.6048 NPC240088
Remote Similarity 0.6048 NPC476080
Remote Similarity 0.6048 NPC473380
Remote Similarity 0.6048 NPC475534
Remote Similarity 0.6026 NPC251036
Remote Similarity 0.6019 NPC248041
Remote Similarity 0.6019 NPC219336
Remote Similarity 0.6019 NPC126709
Remote Similarity 0.6019 NPC283219
Remote Similarity 0.6019 NPC321708
Remote Similarity 0.6019 NPC265710
Remote Similarity 0.6018 NPC323927
Remote Similarity 0.6017 NPC471192
Remote Similarity 0.6016 NPC263117
Remote Similarity 0.6016 NPC242872
Remote Similarity 0.6016 NPC125181
Remote Similarity 0.6 NPC229348
Remote Similarity 0.6 NPC476527
Remote Similarity 0.6 NPC63571
Remote Similarity 0.6 NPC235684
Remote Similarity 0.5993 NPC315411
Remote Similarity 0.5991 NPC25316
Remote Similarity 0.5991 NPC15840
Remote Similarity 0.5991 NPC472285
Remote Similarity 0.5991 NPC263485
Remote Similarity 0.5991 NPC476524
Remote Similarity 0.5991 NPC474767
Remote Similarity 0.5991 NPC229160
Remote Similarity 0.599 NPC24990
Remote Similarity 0.5984 NPC477630
Remote Similarity 0.5984 NPC477635
Remote Similarity 0.5983 NPC54981
Remote Similarity 0.5982 NPC476874
Remote Similarity 0.5982 NPC469716
Remote Similarity 0.5982 NPC182507
Remote Similarity 0.5977 NPC478011
Remote Similarity 0.5977 NPC478012
Remote Similarity 0.5976 NPC314882
Remote Similarity 0.5973 NPC272483
Remote Similarity 0.5972 NPC183662
Remote Similarity 0.5972 NPC14113
Remote Similarity 0.5972 NPC84827
Remote Similarity 0.5972 NPC248454
Remote Similarity 0.5972 NPC15573
Remote Similarity 0.5972 NPC217372
Remote Similarity 0.5972 NPC145885
Remote Similarity 0.5972 NPC310633
Remote Similarity 0.5964 NPC470497
Remote Similarity 0.5957 NPC473317
Remote Similarity 0.5957 NPC471193
Remote Similarity 0.5957 NPC6865
Remote Similarity 0.5957 NPC474896
Remote Similarity 0.5957 NPC153980
Remote Similarity 0.5957 NPC471194
Remote Similarity 0.5954 NPC314176
Remote Similarity 0.5952 NPC329688
Remote Similarity 0.5952 NPC189812
Remote Similarity 0.5948 NPC315061
Remote Similarity 0.5946 NPC474389
Remote Similarity 0.5943 NPC178664
Remote Similarity 0.5943 NPC475330
Remote Similarity 0.5941 NPC194740
Remote Similarity 0.5938 NPC300183
Remote Similarity 0.5933 NPC226835
Remote Similarity 0.5933 NPC476421
Remote Similarity 0.5933 NPC227489
Remote Similarity 0.5933 NPC54214
Remote Similarity 0.5933 NPC28096
Remote Similarity 0.5932 NPC31097
Remote Similarity 0.5932 NPC155444
Remote Similarity 0.5932 NPC478141
Remote Similarity 0.5926 NPC111566
Remote Similarity 0.5924 NPC136441
Remote Similarity 0.5924 NPC267885
Remote Similarity 0.5924 NPC315715
Remote Similarity 0.5922 NPC206148
Remote Similarity 0.5921 NPC476525
Remote Similarity 0.5921 NPC470491
Remote Similarity 0.5915 NPC469896
Remote Similarity 0.5915 NPC174652
Remote Similarity 0.5913 NPC72956
Remote Similarity 0.5911 NPC193761
Remote Similarity 0.5909 NPC19342
Remote Similarity 0.5905 NPC314603
Remote Similarity 0.5905 NPC314557
Remote Similarity 0.5903 NPC471191
Remote Similarity 0.5903 NPC277350
Remote Similarity 0.5902 NPC68650
Remote Similarity 0.5899 NPC472323

Drug Structure

External Identifiers

TTD   DNC014733
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5287596
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  446.17
ALogP  -2.5149
MLogP  2.45
XLogP  0.701
HDA  10
HBD  5
Rotatable Bonds  14
TPSA  193.23
RO5 Violation  0