Drug Information

Drug ID:  NPD7589
Drug Name:  
Molecular Formula:  C31H36N6O8
Canonical SMILES:  NCC(=NCC(=NCC(=NCCCOc1ccc2c(c1)c(CC)c1c(n2)c2n(C1)c(=O)c1c(c2)[C@@](O)(CC)C(=O)OC1)O)O)O
Standard InCHI:  InChI=1S/C31H36N6O8/c1-3-18-19-10-17(44-9-5-8-33-26(39)13-35-27(40)14-34-25(38)12-32)6-7-23(19)36-28-20(18)15-37-24(28)11-22-21(29(37)41)16-45-30(42)31(22,43)4-2/h6-7,10-11,43H,3-5,8-9,12-16,32H2,1-2H3,(H,33,39)(H,34,38)(H,35,40)/t31-/m0/s1
Standard InCHIKey:  MWOPHYKKEDTKAZ-HKBQPEDESA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7589

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
High Similarity 0.9216 NPC74562
High Similarity 0.9216 NPC316181
High Similarity 0.9216 NPC151781
High Similarity 0.8863 NPC128115
Intermediate Similarity 0.8325 NPC129909
Intermediate Similarity 0.8221 NPC192674
Intermediate Similarity 0.8049 NPC61435
Intermediate Similarity 0.8039 NPC311858
Intermediate Similarity 0.7941 NPC470003
Intermediate Similarity 0.7928 NPC472099
Intermediate Similarity 0.7824 NPC472435
Intermediate Similarity 0.7802 NPC470785
Intermediate Similarity 0.7802 NPC470784
Intermediate Similarity 0.7801 NPC472436
Intermediate Similarity 0.7759 NPC184680
Intermediate Similarity 0.7725 NPC474183
Intermediate Similarity 0.7696 NPC14325
Intermediate Similarity 0.7696 NPC28848
Intermediate Similarity 0.7692 NPC472098
Intermediate Similarity 0.7661 NPC472111
Intermediate Similarity 0.7642 NPC157931
Intermediate Similarity 0.7591 NPC82548
Intermediate Similarity 0.7563 NPC472434
Intermediate Similarity 0.7557 NPC477548
Intermediate Similarity 0.7542 NPC475816
Intermediate Similarity 0.7532 NPC311906
Intermediate Similarity 0.7523 NPC295898
Intermediate Similarity 0.7489 NPC257851
Intermediate Similarity 0.7489 NPC272549
Intermediate Similarity 0.7478 NPC473449
Intermediate Similarity 0.7477 NPC469589
Intermediate Similarity 0.7467 NPC280272
Intermediate Similarity 0.7461 NPC260909
Intermediate Similarity 0.7449 NPC189079
Intermediate Similarity 0.7445 NPC469594
Intermediate Similarity 0.7445 NPC96321
Intermediate Similarity 0.7445 NPC303658
Intermediate Similarity 0.7437 NPC99891
Intermediate Similarity 0.7436 NPC475720
Intermediate Similarity 0.7436 NPC474192
Intermediate Similarity 0.7434 NPC152768
Intermediate Similarity 0.7434 NPC148183
Intermediate Similarity 0.7422 NPC469592
Intermediate Similarity 0.7422 NPC471080
Intermediate Similarity 0.7418 NPC329982
Intermediate Similarity 0.7407 NPC133609
Intermediate Similarity 0.7406 NPC66083
Intermediate Similarity 0.7404 NPC323752
Intermediate Similarity 0.7382 NPC194740
Intermediate Similarity 0.7378 NPC264176
Intermediate Similarity 0.7373 NPC195788
Intermediate Similarity 0.7373 NPC237901
Intermediate Similarity 0.7368 NPC478006
Intermediate Similarity 0.7366 NPC471304
Intermediate Similarity 0.7354 NPC287208
Intermediate Similarity 0.7352 NPC249040
Intermediate Similarity 0.7342 NPC477549
Intermediate Similarity 0.7331 NPC323198
Intermediate Similarity 0.7331 NPC315467
Intermediate Similarity 0.733 NPC223427
Intermediate Similarity 0.733 NPC476098
Intermediate Similarity 0.7328 NPC21638
Intermediate Similarity 0.7317 NPC303374
Intermediate Similarity 0.7309 NPC270918
Intermediate Similarity 0.7309 NPC193238
Intermediate Similarity 0.7309 NPC53344
Intermediate Similarity 0.7308 NPC471762
Intermediate Similarity 0.7303 NPC316224
Intermediate Similarity 0.7302 NPC478009
Intermediate Similarity 0.7302 NPC478010
Intermediate Similarity 0.7299 NPC176127
Intermediate Similarity 0.7297 NPC264166
Intermediate Similarity 0.7297 NPC274291
Intermediate Similarity 0.7297 NPC165349
Intermediate Similarity 0.7297 NPC118832
Intermediate Similarity 0.7297 NPC329708
Intermediate Similarity 0.7297 NPC47059
Intermediate Similarity 0.7296 NPC319232
Intermediate Similarity 0.7296 NPC24370
Intermediate Similarity 0.7285 NPC211813
Intermediate Similarity 0.7281 NPC469928
Intermediate Similarity 0.728 NPC82472
Intermediate Similarity 0.7273 NPC329793
Intermediate Similarity 0.7269 NPC266931
Intermediate Similarity 0.7265 NPC474145
Intermediate Similarity 0.7265 NPC475841
Intermediate Similarity 0.726 NPC239954
Intermediate Similarity 0.7257 NPC141053
Intermediate Similarity 0.7249 NPC305984
Intermediate Similarity 0.7247 NPC478080
Intermediate Similarity 0.7246 NPC14288
Intermediate Similarity 0.7244 NPC174672
Intermediate Similarity 0.7244 NPC174758
Intermediate Similarity 0.7241 NPC478141
Intermediate Similarity 0.7235 NPC79293
Intermediate Similarity 0.7235 NPC307963
Intermediate Similarity 0.7235 NPC279401
Intermediate Similarity 0.7229 NPC284685
Intermediate Similarity 0.7224 NPC26543
Intermediate Similarity 0.7206 NPC314882
Intermediate Similarity 0.7202 NPC276517
Intermediate Similarity 0.7198 NPC280799
Intermediate Similarity 0.7195 NPC181081
Intermediate Similarity 0.7195 NPC473800
Intermediate Similarity 0.7193 NPC478074
Intermediate Similarity 0.7191 NPC118559
Intermediate Similarity 0.7191 NPC304307
Intermediate Similarity 0.7191 NPC124920
Intermediate Similarity 0.7191 NPC34580
Intermediate Similarity 0.719 NPC473540
Intermediate Similarity 0.7182 NPC168911
Intermediate Similarity 0.7182 NPC212213
Intermediate Similarity 0.7178 NPC477588
Intermediate Similarity 0.7178 NPC477585
Intermediate Similarity 0.7178 NPC477586
Intermediate Similarity 0.7178 NPC477590
Intermediate Similarity 0.7169 NPC251090
Intermediate Similarity 0.7168 NPC476116
Intermediate Similarity 0.7162 NPC16066
Intermediate Similarity 0.7161 NPC66777
Intermediate Similarity 0.7161 NPC100547
Intermediate Similarity 0.716 NPC478012
Intermediate Similarity 0.716 NPC188400
Intermediate Similarity 0.716 NPC478011
Intermediate Similarity 0.7156 NPC321428
Intermediate Similarity 0.7156 NPC88008
Intermediate Similarity 0.7154 NPC314056
Intermediate Similarity 0.7143 NPC92111
Intermediate Similarity 0.7136 NPC156704
Intermediate Similarity 0.7132 NPC314176
Intermediate Similarity 0.7131 NPC95240
Intermediate Similarity 0.7131 NPC322135
Intermediate Similarity 0.7131 NPC191489
Intermediate Similarity 0.7131 NPC223409
Intermediate Similarity 0.7124 NPC475910
Intermediate Similarity 0.7119 NPC261251
Intermediate Similarity 0.7119 NPC478081
Intermediate Similarity 0.7118 NPC476287
Intermediate Similarity 0.7113 NPC284888
Intermediate Similarity 0.7109 NPC283152
Intermediate Similarity 0.7098 NPC162484
Intermediate Similarity 0.7097 NPC76748
Intermediate Similarity 0.7095 NPC477589
Intermediate Similarity 0.7095 NPC477587
Intermediate Similarity 0.7095 NPC6786
Intermediate Similarity 0.7087 NPC315634
Intermediate Similarity 0.7087 NPC100734
Intermediate Similarity 0.7087 NPC88923
Intermediate Similarity 0.7085 NPC165964
Intermediate Similarity 0.7082 NPC323969
Intermediate Similarity 0.708 NPC474905
Intermediate Similarity 0.7078 NPC198673
Intermediate Similarity 0.7078 NPC477066
Intermediate Similarity 0.7076 NPC214142
Intermediate Similarity 0.7074 NPC316981
Intermediate Similarity 0.7074 NPC48353
Intermediate Similarity 0.7072 NPC32200
Intermediate Similarity 0.7072 NPC280714
Intermediate Similarity 0.7071 NPC321592
Intermediate Similarity 0.7071 NPC54803
Intermediate Similarity 0.707 NPC478013
Intermediate Similarity 0.7069 NPC473041
Intermediate Similarity 0.7068 NPC244543
Intermediate Similarity 0.7066 NPC131486
Intermediate Similarity 0.7062 NPC288943
Intermediate Similarity 0.7056 NPC274982
Intermediate Similarity 0.7054 NPC135887
Intermediate Similarity 0.7054 NPC295228
Intermediate Similarity 0.7054 NPC199277
Intermediate Similarity 0.7051 NPC296527
Intermediate Similarity 0.7051 NPC60621
Intermediate Similarity 0.7049 NPC477067
Intermediate Similarity 0.7049 NPC478082
Intermediate Similarity 0.7046 NPC478078
Intermediate Similarity 0.7042 NPC473105
Intermediate Similarity 0.704 NPC176538
Intermediate Similarity 0.7039 NPC313804
Intermediate Similarity 0.7039 NPC315804
Intermediate Similarity 0.7037 NPC204385
Intermediate Similarity 0.7037 NPC41501
Intermediate Similarity 0.7035 NPC300156
Intermediate Similarity 0.7029 NPC477531
Intermediate Similarity 0.7026 NPC469727
Intermediate Similarity 0.7025 NPC28945
Intermediate Similarity 0.7025 NPC476995
Intermediate Similarity 0.7018 NPC201697
Intermediate Similarity 0.7014 NPC312872
Intermediate Similarity 0.7013 NPC477979
Intermediate Similarity 0.7012 NPC33064
Intermediate Similarity 0.7012 NPC245055
Intermediate Similarity 0.7008 NPC475844
Intermediate Similarity 0.7004 NPC17437
Remote Similarity 0.6996 NPC314270
Remote Similarity 0.6996 NPC314222
Remote Similarity 0.6996 NPC82070
Remote Similarity 0.6996 NPC196449
Remote Similarity 0.6992 NPC65277
Remote Similarity 0.6992 NPC475271
Remote Similarity 0.6988 NPC316110
Remote Similarity 0.6988 NPC67401

Drug Structure

External Identifiers

TTD   DIB009903
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   71300577
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  620.26
ALogP  -3.5233
MLogP  3.33
XLogP  0.03
HDA  13
HBD  5
Rotatable Bonds  19
TPSA  212.75
RO5 Violation  2