Drug Information

Drug ID:  NPD4149
Drug Name:  
Molecular Formula:  C20H27N3O3
Canonical SMILES:  OC(=NC1CC2CCC(C1)N2C)N=C(c1ccccc1OCC1CC1)O
Standard InCHI:  InChI=1S/C20H27N3O3/c1-23-15-8-9-16(23)11-14(10-15)21-20(25)22-19(24)17-4-2-3-5-18(17)26-12-13-6-7-13/h2-5,13-16H,6-12H2,1H3,(H2,21,22,24,25)
Standard InCHIKey:  VFRIHPWRNNTKEX-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4149

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 0.7655 NPC274732
Intermediate Similarity 0.7655 NPC471953
Intermediate Similarity 0.7651 NPC83289
Intermediate Similarity 0.7651 NPC189724
Intermediate Similarity 0.7651 NPC212850
Intermediate Similarity 0.7609 NPC43275
Intermediate Similarity 0.7554 NPC263835
Intermediate Similarity 0.7536 NPC5932
Intermediate Similarity 0.7533 NPC477837
Intermediate Similarity 0.7533 NPC477838
Intermediate Similarity 0.7468 NPC245974
Intermediate Similarity 0.7451 NPC247298
Intermediate Similarity 0.7361 NPC29477
Intermediate Similarity 0.7357 NPC256369
Intermediate Similarity 0.7279 NPC166837
Intermediate Similarity 0.7195 NPC254700
Intermediate Similarity 0.7186 NPC474881
Intermediate Similarity 0.7183 NPC321133
Intermediate Similarity 0.7181 NPC97870
Intermediate Similarity 0.7181 NPC247018
Intermediate Similarity 0.7181 NPC307123
Intermediate Similarity 0.7179 NPC313414
Intermediate Similarity 0.7178 NPC22014
Intermediate Similarity 0.7172 NPC95733
Intermediate Similarity 0.7172 NPC62101
Intermediate Similarity 0.7143 NPC258992
Intermediate Similarity 0.7123 NPC141739
Intermediate Similarity 0.7123 NPC136112
Intermediate Similarity 0.7103 NPC211218
Intermediate Similarity 0.7071 NPC303370
Intermediate Similarity 0.7067 NPC470392
Intermediate Similarity 0.7063 NPC289330
Intermediate Similarity 0.7063 NPC53596
Intermediate Similarity 0.7063 NPC160120
Intermediate Similarity 0.7063 NPC471308
Intermediate Similarity 0.7063 NPC17388
Intermediate Similarity 0.7059 NPC193528
Intermediate Similarity 0.7034 NPC471314
Intermediate Similarity 0.7034 NPC471315
Intermediate Similarity 0.7027 NPC477839
Intermediate Similarity 0.702 NPC169766
Intermediate Similarity 0.7019 NPC123011
Intermediate Similarity 0.7019 NPC256689
Remote Similarity 0.698 NPC283079
Remote Similarity 0.6957 NPC47672
Remote Similarity 0.6933 NPC470706
Remote Similarity 0.6929 NPC26524
Remote Similarity 0.6928 NPC237227
Remote Similarity 0.6928 NPC472923
Remote Similarity 0.6923 NPC283616
Remote Similarity 0.6918 NPC132771
Remote Similarity 0.6914 NPC474560
Remote Similarity 0.6908 NPC105541
Remote Similarity 0.6897 NPC83279
Remote Similarity 0.6894 NPC258222
Remote Similarity 0.6892 NPC320242
Remote Similarity 0.6879 NPC283999
Remote Similarity 0.6879 NPC118202
Remote Similarity 0.6871 NPC307020
Remote Similarity 0.6867 NPC471306
Remote Similarity 0.6867 NPC471321
Remote Similarity 0.6861 NPC194034
Remote Similarity 0.6849 NPC54972
Remote Similarity 0.6848 NPC133817
Remote Similarity 0.6848 NPC476443
Remote Similarity 0.6846 NPC301713
Remote Similarity 0.6846 NPC218323
Remote Similarity 0.6846 NPC251466
Remote Similarity 0.6842 NPC118419
Remote Similarity 0.6839 NPC318591
Remote Similarity 0.6839 NPC231163
Remote Similarity 0.6838 NPC470393
Remote Similarity 0.6835 NPC135349
Remote Similarity 0.6835 NPC95977
Remote Similarity 0.6831 NPC317254
Remote Similarity 0.6829 NPC207675
Remote Similarity 0.6829 NPC233926
Remote Similarity 0.6829 NPC212699
Remote Similarity 0.6828 NPC41801
Remote Similarity 0.6828 NPC193193
Remote Similarity 0.6828 NPC31314
Remote Similarity 0.6815 NPC195814
Remote Similarity 0.6815 NPC192596
Remote Similarity 0.6812 NPC309982
Remote Similarity 0.6805 NPC208280
Remote Similarity 0.6805 NPC470936
Remote Similarity 0.6803 NPC188997
Remote Similarity 0.6803 NPC100099
Remote Similarity 0.6803 NPC36016
Remote Similarity 0.6803 NPC150026
Remote Similarity 0.68 NPC99798
Remote Similarity 0.68 NPC157740
Remote Similarity 0.68 NPC191302
Remote Similarity 0.68 NPC251571
Remote Similarity 0.68 NPC153990
Remote Similarity 0.68 NPC186898
Remote Similarity 0.6788 NPC326801
Remote Similarity 0.6783 NPC33717
Remote Similarity 0.6779 NPC71105
Remote Similarity 0.6779 NPC207541
Remote Similarity 0.6779 NPC152186
Remote Similarity 0.6779 NPC182147
Remote Similarity 0.6779 NPC81641
Remote Similarity 0.6779 NPC246133
Remote Similarity 0.6779 NPC170583
Remote Similarity 0.6776 NPC114102
Remote Similarity 0.677 NPC476151
Remote Similarity 0.6767 NPC95755
Remote Similarity 0.6765 NPC38079
Remote Similarity 0.6765 NPC90984
Remote Similarity 0.6765 NPC108875
Remote Similarity 0.6765 NPC124657
Remote Similarity 0.6757 NPC261992
Remote Similarity 0.6757 NPC76465
Remote Similarity 0.6757 NPC38761
Remote Similarity 0.6757 NPC328267
Remote Similarity 0.6755 NPC246974
Remote Similarity 0.6755 NPC155838
Remote Similarity 0.6755 NPC47283
Remote Similarity 0.6755 NPC469977
Remote Similarity 0.6755 NPC147247
Remote Similarity 0.6755 NPC39064
Remote Similarity 0.675 NPC9373
Remote Similarity 0.6741 NPC51633
Remote Similarity 0.6738 NPC474920
Remote Similarity 0.6736 NPC323948
Remote Similarity 0.6735 NPC212965
Remote Similarity 0.6733 NPC230479
Remote Similarity 0.6733 NPC50315
Remote Similarity 0.6733 NPC283049
Remote Similarity 0.6733 NPC156944
Remote Similarity 0.6733 NPC26879
Remote Similarity 0.6732 NPC300875
Remote Similarity 0.6732 NPC118114
Remote Similarity 0.6732 NPC236014
Remote Similarity 0.6732 NPC150011
Remote Similarity 0.6732 NPC228369
Remote Similarity 0.6732 NPC17343
Remote Similarity 0.6732 NPC207892
Remote Similarity 0.6732 NPC129784
Remote Similarity 0.6732 NPC196765
Remote Similarity 0.6732 NPC164574
Remote Similarity 0.6732 NPC476166
Remote Similarity 0.6732 NPC129106
Remote Similarity 0.6732 NPC206224
Remote Similarity 0.6732 NPC214869
Remote Similarity 0.6732 NPC280653
Remote Similarity 0.6732 NPC12875
Remote Similarity 0.6732 NPC268917
Remote Similarity 0.6731 NPC254610
Remote Similarity 0.673 NPC178466
Remote Similarity 0.673 NPC63628
Remote Similarity 0.6728 NPC470935
Remote Similarity 0.6728 NPC471032
Remote Similarity 0.6727 NPC315257
Remote Similarity 0.6714 NPC474149
Remote Similarity 0.6713 NPC301321
Remote Similarity 0.6712 NPC474131
Remote Similarity 0.6711 NPC35961
Remote Similarity 0.6711 NPC86502
Remote Similarity 0.6711 NPC246648
Remote Similarity 0.6711 NPC197351
Remote Similarity 0.6711 NPC106914
Remote Similarity 0.6711 NPC52029
Remote Similarity 0.6711 NPC300955
Remote Similarity 0.6711 NPC134195
Remote Similarity 0.6711 NPC195749
Remote Similarity 0.671 NPC264956
Remote Similarity 0.671 NPC11147
Remote Similarity 0.6709 NPC204546
Remote Similarity 0.6707 NPC40389
Remote Similarity 0.6707 NPC315707
Remote Similarity 0.6707 NPC148014
Remote Similarity 0.6707 NPC78359
Remote Similarity 0.6707 NPC65490
Remote Similarity 0.6691 NPC146530
Remote Similarity 0.6691 NPC153690
Remote Similarity 0.6691 NPC241549
Remote Similarity 0.669 NPC329980
Remote Similarity 0.6689 NPC41331
Remote Similarity 0.6689 NPC291449
Remote Similarity 0.6689 NPC120638
Remote Similarity 0.6688 NPC231572
Remote Similarity 0.6688 NPC13005
Remote Similarity 0.6688 NPC476989
Remote Similarity 0.6688 NPC325568
Remote Similarity 0.6687 NPC87363
Remote Similarity 0.6687 NPC477565
Remote Similarity 0.6687 NPC103379
Remote Similarity 0.6687 NPC109968
Remote Similarity 0.6667 NPC470510
Remote Similarity 0.6667 NPC86966
Remote Similarity 0.6667 NPC324081
Remote Similarity 0.6667 NPC17809
Remote Similarity 0.6667 NPC470225
Remote Similarity 0.6667 NPC255550
Remote Similarity 0.6667 NPC285040
Remote Similarity 0.6667 NPC188022
Remote Similarity 0.6667 NPC277857
Remote Similarity 0.6667 NPC305847

Drug Structure

External Identifiers

TTD   DIB013782
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   131928
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  357.21
ALogP  -1.5282
MLogP  3
XLogP  3.28
HDA  5
HBD  2
Rotatable Bonds  9
TPSA  77.65
RO5 Violation  0