Drug Information

Drug ID:  NPD4707
Drug Name:  
Molecular Formula:  C21H29N3O4
Canonical SMILES:  OC(=O)CCC/C=CC[C@H]1[C@H]2CC[C@@H]([C@H]1CNNC(=Nc1ccccc1)O)O2
Standard InCHI:  InChI=1S/C21H29N3O4/c25-20(26)11-7-2-1-6-10-16-17(19-13-12-18(16)28-19)14-22-24-21(27)23-15-8-4-3-5-9-15/h1,3-6,8-9,16-19,22H,2,7,10-14H2,(H,25,26)(H2,23,24,27)/b6-1-/t16-,17+,18-,19+/m1/s1
Standard InCHIKey:  RJNDVCNWVBWHLY-OQMICVBCSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4707

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
Remote Similarity 0.6783 NPC314992
Remote Similarity 0.6753 NPC287358
Remote Similarity 0.6643 NPC2265
Remote Similarity 0.6604 NPC472103
Remote Similarity 0.6566 NPC211525
Remote Similarity 0.6566 NPC153694
Remote Similarity 0.6554 NPC35996
Remote Similarity 0.6548 NPC472121
Remote Similarity 0.6527 NPC97380
Remote Similarity 0.6527 NPC148468
Remote Similarity 0.6527 NPC243673
Remote Similarity 0.6527 NPC310403
Remote Similarity 0.6527 NPC263709
Remote Similarity 0.6527 NPC63210
Remote Similarity 0.649 NPC58827
Remote Similarity 0.649 NPC72473
Remote Similarity 0.649 NPC307437
Remote Similarity 0.6471 NPC470069
Remote Similarity 0.6471 NPC52059
Remote Similarity 0.6447 NPC101372
Remote Similarity 0.6425 NPC52262
Remote Similarity 0.6415 NPC316202
Remote Similarity 0.6403 NPC327481
Remote Similarity 0.64 NPC317758
Remote Similarity 0.6391 NPC309531
Remote Similarity 0.6391 NPC472102
Remote Similarity 0.6379 NPC210415
Remote Similarity 0.6379 NPC298851
Remote Similarity 0.6379 NPC276993
Remote Similarity 0.6379 NPC21752
Remote Similarity 0.6379 NPC293255
Remote Similarity 0.6379 NPC181138
Remote Similarity 0.637 NPC169328
Remote Similarity 0.6364 NPC474584
Remote Similarity 0.6358 NPC474926
Remote Similarity 0.6353 NPC286871
Remote Similarity 0.6347 NPC161827
Remote Similarity 0.6345 NPC197470
Remote Similarity 0.6335 NPC314287
Remote Similarity 0.6327 NPC237420
Remote Similarity 0.6327 NPC310467
Remote Similarity 0.6319 NPC259678
Remote Similarity 0.6312 NPC57976
Remote Similarity 0.6296 NPC311330
Remote Similarity 0.6294 NPC329011
Remote Similarity 0.6286 NPC285622
Remote Similarity 0.6276 NPC470550
Remote Similarity 0.6258 NPC477556
Remote Similarity 0.625 NPC114808
Remote Similarity 0.6242 NPC80150
Remote Similarity 0.6236 NPC218594
Remote Similarity 0.6236 NPC99043
Remote Similarity 0.6235 NPC315266
Remote Similarity 0.6224 NPC319579
Remote Similarity 0.622 NPC472100
Remote Similarity 0.622 NPC470579
Remote Similarity 0.6209 NPC477937
Remote Similarity 0.6207 NPC469462
Remote Similarity 0.6188 NPC181527
Remote Similarity 0.6187 NPC164859
Remote Similarity 0.617 NPC90967
Remote Similarity 0.6168 NPC314223
Remote Similarity 0.6164 NPC205652
Remote Similarity 0.6163 NPC176983
Remote Similarity 0.6163 NPC99632
Remote Similarity 0.6163 NPC282339
Remote Similarity 0.6158 NPC13367
Remote Similarity 0.6145 NPC475168
Remote Similarity 0.6145 NPC7817
Remote Similarity 0.614 NPC36495
Remote Similarity 0.6139 NPC91615
Remote Similarity 0.6133 NPC478014
Remote Similarity 0.6133 NPC478015
Remote Similarity 0.6133 NPC190663
Remote Similarity 0.6133 NPC478016
Remote Similarity 0.6124 NPC203202
Remote Similarity 0.6124 NPC264482
Remote Similarity 0.6121 NPC264589
Remote Similarity 0.612 NPC282092
Remote Similarity 0.6108 NPC473298
Remote Similarity 0.6105 NPC201424
Remote Similarity 0.6105 NPC68650
Remote Similarity 0.6105 NPC143457
Remote Similarity 0.6101 NPC314835
Remote Similarity 0.6099 NPC97584
Remote Similarity 0.6092 NPC472106
Remote Similarity 0.6089 NPC186669
Remote Similarity 0.6087 NPC181928
Remote Similarity 0.6087 NPC469828
Remote Similarity 0.6084 NPC212799
Remote Similarity 0.6074 NPC476483
Remote Similarity 0.6071 NPC474430
Remote Similarity 0.6069 NPC472101
Remote Similarity 0.6069 NPC85651
Remote Similarity 0.6069 NPC472120
Remote Similarity 0.6062 NPC122542
Remote Similarity 0.6058 NPC10781
Remote Similarity 0.6058 NPC293628
Remote Similarity 0.6058 NPC324569
Remote Similarity 0.6058 NPC122493
Remote Similarity 0.6057 NPC278887
Remote Similarity 0.6056 NPC6974
Remote Similarity 0.6053 NPC291027
Remote Similarity 0.6053 NPC169485
Remote Similarity 0.6053 NPC160493
Remote Similarity 0.6053 NPC213126
Remote Similarity 0.6053 NPC317474
Remote Similarity 0.6053 NPC84281
Remote Similarity 0.6049 NPC239770
Remote Similarity 0.6047 NPC193410
Remote Similarity 0.6045 NPC83241
Remote Similarity 0.6044 NPC469831
Remote Similarity 0.6044 NPC477159
Remote Similarity 0.6038 NPC64897
Remote Similarity 0.6038 NPC90693
Remote Similarity 0.6036 NPC470902
Remote Similarity 0.6034 NPC476441
Remote Similarity 0.6026 NPC122235
Remote Similarity 0.6026 NPC477061
Remote Similarity 0.6026 NPC45777
Remote Similarity 0.6022 NPC474059
Remote Similarity 0.6014 NPC101139
Remote Similarity 0.6012 NPC474058
Remote Similarity 0.6012 NPC248117
Remote Similarity 0.6012 NPC225319
Remote Similarity 0.6012 NPC73655
Remote Similarity 0.6011 NPC469829
Remote Similarity 0.6011 NPC476425
Remote Similarity 0.6 NPC229353
Remote Similarity 0.6 NPC469830
Remote Similarity 0.5989 NPC475962
Remote Similarity 0.5989 NPC472118
Remote Similarity 0.5989 NPC25401
Remote Similarity 0.5988 NPC319645
Remote Similarity 0.5987 NPC477432
Remote Similarity 0.5979 NPC34717
Remote Similarity 0.5978 NPC95412
Remote Similarity 0.5977 NPC472117
Remote Similarity 0.5976 NPC477155
Remote Similarity 0.5976 NPC475763
Remote Similarity 0.5973 NPC147957
Remote Similarity 0.5966 NPC279527
Remote Similarity 0.5966 NPC214960
Remote Similarity 0.5965 NPC473297
Remote Similarity 0.5963 NPC471265
Remote Similarity 0.5963 NPC471264
Remote Similarity 0.5963 NPC475707
Remote Similarity 0.5957 NPC178681
Remote Similarity 0.5957 NPC471317
Remote Similarity 0.5956 NPC159963
Remote Similarity 0.5951 NPC243162
Remote Similarity 0.5943 NPC113056
Remote Similarity 0.5943 NPC189116
Remote Similarity 0.5943 NPC138293
Remote Similarity 0.5943 NPC313757
Remote Similarity 0.5938 NPC253476
Remote Similarity 0.5935 NPC47667
Remote Similarity 0.5935 NPC325013
Remote Similarity 0.5932 NPC223595
Remote Similarity 0.5932 NPC224970
Remote Similarity 0.5932 NPC167724
Remote Similarity 0.5932 NPC473000
Remote Similarity 0.593 NPC36836
Remote Similarity 0.593 NPC29285
Remote Similarity 0.593 NPC63370
Remote Similarity 0.593 NPC477156
Remote Similarity 0.593 NPC477157
Remote Similarity 0.5928 NPC478039
Remote Similarity 0.5924 NPC245741
Remote Similarity 0.5921 NPC130931
Remote Similarity 0.5918 NPC273814
Remote Similarity 0.5917 NPC470274
Remote Similarity 0.5917 NPC300443
Remote Similarity 0.5916 NPC302548
Remote Similarity 0.5915 NPC108852
Remote Similarity 0.5915 NPC88267
Remote Similarity 0.5915 NPC194390
Remote Similarity 0.5915 NPC224610
Remote Similarity 0.5915 NPC111586
Remote Similarity 0.5915 NPC261709
Remote Similarity 0.5915 NPC43477
Remote Similarity 0.5915 NPC113326
Remote Similarity 0.5914 NPC14994
Remote Similarity 0.5912 NPC246913
Remote Similarity 0.5909 NPC283130
Remote Similarity 0.5909 NPC328683
Remote Similarity 0.5907 NPC475489
Remote Similarity 0.5906 NPC478076
Remote Similarity 0.5906 NPC188010
Remote Similarity 0.5904 NPC314114
Remote Similarity 0.5904 NPC262216
Remote Similarity 0.5904 NPC190945
Remote Similarity 0.5901 NPC279045
Remote Similarity 0.5901 NPC113325
Remote Similarity 0.5896 NPC113946
Remote Similarity 0.5896 NPC123241
Remote Similarity 0.5896 NPC61013
Remote Similarity 0.5896 NPC24617
Remote Similarity 0.5895 NPC198205
Remote Similarity 0.5895 NPC221687

Drug Structure

External Identifiers

TTD   DNC004568
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6437074
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  387.22
ALogP  -1.6336
MLogP  3
XLogP  5.315
HDA  7
HBD  4
Rotatable Bonds  13
TPSA  103.18
RO5 Violation  2