Drug Information

Drug ID:  NPD6550
Drug Name:  A-93178
Molecular Formula:  C26H28N2O4
Canonical SMILES:  [O-]C(=O)/C(=N/O[C@H](c1ccc(cc1)OCc1ccc2c(n1)cccc2)C1CCCCC1)/C
Standard InCHI:  InChI=1S/C26H28N2O4/c1-18(26(29)30)28-32-25(20-8-3-2-4-9-20)21-12-15-23(16-13-21)31-17-22-14-11-19-7-5-6-10-24(19)27-22/h5-7,10-16,20,25H,2-4,8-9,17H2,1H3,(H,29,30)/p-1/b28-18+/t25-/m0/s1
Standard InCHIKey:  USBHSZPRMPADOE-QMFOPCRCSA-M
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6550

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 0.8177 NPC312872
Intermediate Similarity 0.8171 NPC26850
Intermediate Similarity 0.8093 NPC470586
Intermediate Similarity 0.8 NPC26872
Intermediate Similarity 0.7989 NPC118511
Intermediate Similarity 0.7884 NPC204385
Intermediate Similarity 0.7872 NPC320394
Intermediate Similarity 0.7861 NPC206201
Intermediate Similarity 0.7833 NPC177404
Intermediate Similarity 0.7796 NPC283152
Intermediate Similarity 0.7778 NPC62069
Intermediate Similarity 0.7732 NPC279401
Intermediate Similarity 0.7732 NPC79293
Intermediate Similarity 0.7732 NPC475190
Intermediate Similarity 0.77 NPC165349
Intermediate Similarity 0.77 NPC264166
Intermediate Similarity 0.77 NPC118832
Intermediate Similarity 0.77 NPC329708
Intermediate Similarity 0.77 NPC274291
Intermediate Similarity 0.77 NPC47059
Intermediate Similarity 0.763 NPC21638
Intermediate Similarity 0.7617 NPC476999
Intermediate Similarity 0.7612 NPC137929
Intermediate Similarity 0.7612 NPC164374
Intermediate Similarity 0.7588 NPC11017
Intermediate Similarity 0.7566 NPC472168
Intermediate Similarity 0.7553 NPC288943
Intermediate Similarity 0.7512 NPC219664
Intermediate Similarity 0.75 NPC470931
Intermediate Similarity 0.7488 NPC472111
Intermediate Similarity 0.7487 NPC72211
Intermediate Similarity 0.7487 NPC118776
Intermediate Similarity 0.7474 NPC66083
Intermediate Similarity 0.7465 NPC473449
Intermediate Similarity 0.7463 NPC267423
Intermediate Similarity 0.7461 NPC42591
Intermediate Similarity 0.7449 NPC469390
Intermediate Similarity 0.744 NPC264176
Intermediate Similarity 0.744 NPC472098
Intermediate Similarity 0.744 NPC203168
Intermediate Similarity 0.7437 NPC267928
Intermediate Similarity 0.7427 NPC199667
Intermediate Similarity 0.7426 NPC66815
Intermediate Similarity 0.7415 NPC470280
Intermediate Similarity 0.7404 NPC476287
Intermediate Similarity 0.7389 NPC469440
Intermediate Similarity 0.7387 NPC70259
Intermediate Similarity 0.7379 NPC473181
Intermediate Similarity 0.7374 NPC230403
Intermediate Similarity 0.7373 NPC474688
Intermediate Similarity 0.7364 NPC476995
Intermediate Similarity 0.7353 NPC470930
Intermediate Similarity 0.7347 NPC242928
Intermediate Similarity 0.7346 NPC473041
Intermediate Similarity 0.7344 NPC222592
Intermediate Similarity 0.7344 NPC168486
Intermediate Similarity 0.7337 NPC205934
Intermediate Similarity 0.7337 NPC43787
Intermediate Similarity 0.7327 NPC329747
Intermediate Similarity 0.7323 NPC195268
Intermediate Similarity 0.7323 NPC133140
Intermediate Similarity 0.7323 NPC141915
Intermediate Similarity 0.7323 NPC114335
Intermediate Similarity 0.7323 NPC280964
Intermediate Similarity 0.7317 NPC476106
Intermediate Similarity 0.7309 NPC124300
Intermediate Similarity 0.7306 NPC473105
Intermediate Similarity 0.7306 NPC474798
Intermediate Similarity 0.7304 NPC162484
Intermediate Similarity 0.7304 NPC223427
Intermediate Similarity 0.7295 NPC469589
Intermediate Similarity 0.7291 NPC476044
Intermediate Similarity 0.7287 NPC44161
Intermediate Similarity 0.7282 NPC193238
Intermediate Similarity 0.7281 NPC476997
Intermediate Similarity 0.7277 NPC56618
Intermediate Similarity 0.7277 NPC4071
Intermediate Similarity 0.7277 NPC476578
Intermediate Similarity 0.7277 NPC280714
Intermediate Similarity 0.7277 NPC476582
Intermediate Similarity 0.7277 NPC472099
Intermediate Similarity 0.7277 NPC291609
Intermediate Similarity 0.7268 NPC285558
Intermediate Similarity 0.7264 NPC469594
Intermediate Similarity 0.726 NPC470020
Intermediate Similarity 0.726 NPC290689
Intermediate Similarity 0.726 NPC475720
Intermediate Similarity 0.726 NPC474192
Intermediate Similarity 0.7259 NPC110741
Intermediate Similarity 0.7255 NPC475085
Intermediate Similarity 0.7255 NPC291535
Intermediate Similarity 0.7255 NPC475112
Intermediate Similarity 0.7251 NPC148183
Intermediate Similarity 0.7251 NPC152768
Intermediate Similarity 0.7248 NPC476998
Intermediate Similarity 0.7248 NPC476996
Intermediate Similarity 0.7245 NPC194040
Intermediate Similarity 0.7245 NPC61350
Intermediate Similarity 0.7231 NPC84478
Intermediate Similarity 0.723 NPC298436
Intermediate Similarity 0.722 NPC317572
Intermediate Similarity 0.722 NPC475774
Intermediate Similarity 0.7214 NPC473053
Intermediate Similarity 0.7212 NPC310618
Intermediate Similarity 0.7209 NPC144452
Intermediate Similarity 0.7202 NPC476994
Intermediate Similarity 0.7198 NPC4687
Intermediate Similarity 0.7196 NPC128115
Intermediate Similarity 0.7192 NPC128823
Intermediate Similarity 0.719 NPC94157
Intermediate Similarity 0.719 NPC473180
Intermediate Similarity 0.719 NPC26679
Intermediate Similarity 0.7188 NPC475844
Intermediate Similarity 0.7188 NPC84347
Intermediate Similarity 0.7184 NPC36229
Intermediate Similarity 0.7184 NPC476581
Intermediate Similarity 0.7184 NPC16452
Intermediate Similarity 0.7183 NPC96321
Intermediate Similarity 0.7178 NPC243834
Intermediate Similarity 0.7178 NPC70956
Intermediate Similarity 0.7177 NPC471304
Intermediate Similarity 0.7171 NPC295898
Intermediate Similarity 0.717 NPC288349
Intermediate Similarity 0.7165 NPC478032
Intermediate Similarity 0.7163 NPC287208
Intermediate Similarity 0.7163 NPC475910
Intermediate Similarity 0.7157 NPC234197
Intermediate Similarity 0.7156 NPC471080
Intermediate Similarity 0.7156 NPC469592
Intermediate Similarity 0.7156 NPC39500
Intermediate Similarity 0.715 NPC473179
Intermediate Similarity 0.7149 NPC329631
Intermediate Similarity 0.7143 NPC146418
Intermediate Similarity 0.7143 NPC472435
Intermediate Similarity 0.7129 NPC201697
Intermediate Similarity 0.7123 NPC274640
Intermediate Similarity 0.7116 NPC225279
Intermediate Similarity 0.7116 NPC477533
Intermediate Similarity 0.7115 NPC313189
Intermediate Similarity 0.7111 NPC99891
Intermediate Similarity 0.711 NPC470018
Intermediate Similarity 0.711 NPC200888
Intermediate Similarity 0.7104 NPC49547
Intermediate Similarity 0.7104 NPC469554
Intermediate Similarity 0.7095 NPC269367
Intermediate Similarity 0.7093 NPC472434
Intermediate Similarity 0.7092 NPC176127
Intermediate Similarity 0.7089 NPC74969
Intermediate Similarity 0.7085 NPC470017
Intermediate Similarity 0.7083 NPC198503
Intermediate Similarity 0.7083 NPC477532
Intermediate Similarity 0.7083 NPC280799
Intermediate Similarity 0.7081 NPC308392
Intermediate Similarity 0.7079 NPC131017
Intermediate Similarity 0.7078 NPC74575
Intermediate Similarity 0.7075 NPC74562
Intermediate Similarity 0.7075 NPC151781
Intermediate Similarity 0.7075 NPC316181
Intermediate Similarity 0.7073 NPC19872
Intermediate Similarity 0.7073 NPC329793
Intermediate Similarity 0.7072 NPC141053
Intermediate Similarity 0.7067 NPC304183
Intermediate Similarity 0.7067 NPC300156
Intermediate Similarity 0.7067 NPC475816
Intermediate Similarity 0.7064 NPC97746
Intermediate Similarity 0.7062 NPC211997
Intermediate Similarity 0.7062 NPC87413
Intermediate Similarity 0.7062 NPC187501
Intermediate Similarity 0.7059 NPC475253
Intermediate Similarity 0.7056 NPC169402
Intermediate Similarity 0.7054 NPC470022
Intermediate Similarity 0.7053 NPC476138
Intermediate Similarity 0.7053 NPC245816
Intermediate Similarity 0.7053 NPC314861
Intermediate Similarity 0.7051 NPC284685
Intermediate Similarity 0.7051 NPC216612
Intermediate Similarity 0.7051 NPC472436
Intermediate Similarity 0.7048 NPC185782
Intermediate Similarity 0.7048 NPC209769
Intermediate Similarity 0.7048 NPC174758
Intermediate Similarity 0.7041 NPC470474
Intermediate Similarity 0.7039 NPC31930
Intermediate Similarity 0.7037 NPC469439
Intermediate Similarity 0.7037 NPC132642
Intermediate Similarity 0.7035 NPC473177
Intermediate Similarity 0.7033 NPC474595
Intermediate Similarity 0.7033 NPC249583
Intermediate Similarity 0.7028 NPC202768
Intermediate Similarity 0.7028 NPC53069
Intermediate Similarity 0.7028 NPC296482
Intermediate Similarity 0.7027 NPC101543
Intermediate Similarity 0.7024 NPC18487
Intermediate Similarity 0.7023 NPC184408
Intermediate Similarity 0.7021 NPC191489
Intermediate Similarity 0.702 NPC473189
Intermediate Similarity 0.7019 NPC470500
Intermediate Similarity 0.7016 NPC1527
Intermediate Similarity 0.7014 NPC188420
Intermediate Similarity 0.7014 NPC167860
Intermediate Similarity 0.7014 NPC123976

Drug Structure

External Identifiers

TTD   DIB015094
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  431.20
ALogP  -2.0192
MLogP  3.66
XLogP  7.136
HDA  3
HBD  0
Rotatable Bonds  10
TPSA  83.84
RO5 Violation  1