Drug Information

Drug ID:  NPD6997
Drug Name:  Naltalimide
Molecular Formula:  C28H28N2O5
Canonical SMILES:  Oc1ccc2c3c1OC1[C@@]43CCN(C(C2)[C@]4(O)CC[C@H]1N1C(=O)c2c(C1=O)cccc2)CC1CC1
Standard InCHI:  InChI=1S/C28H28N2O5/c31-20-8-7-16-13-21-28(34)10-9-19(30-25(32)17-3-1-2-4-18(17)26(30)33)24-27(28,22(16)23(20)35-24)11-12-29(21)14-15-5-6-15/h1-4,7-8,15,19,21,24,31,34H,5-6,9-14H2/t19-,21?,24?,27+,28-/m1/s1
Standard InCHIKey:  DHAITNWJDOSRBU-RCSSWNHXSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6997

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 0.8204 NPC64576
Intermediate Similarity 0.8204 NPC201055
Intermediate Similarity 0.8204 NPC151470
Intermediate Similarity 0.8204 NPC254045
Intermediate Similarity 0.7972 NPC82056
Intermediate Similarity 0.7923 NPC66909
Intermediate Similarity 0.791 NPC305847
Intermediate Similarity 0.788 NPC38964
Intermediate Similarity 0.7871 NPC302449
Intermediate Similarity 0.7799 NPC293624
Intermediate Similarity 0.7757 NPC11708
Intermediate Similarity 0.7736 NPC243483
Intermediate Similarity 0.7736 NPC97086
Intermediate Similarity 0.7729 NPC196231
Intermediate Similarity 0.771 NPC476500
Intermediate Similarity 0.7685 NPC220961
Intermediate Similarity 0.7653 NPC67346
Intermediate Similarity 0.7653 NPC232533
Intermediate Similarity 0.7633 NPC237579
Intermediate Similarity 0.7608 NPC94499
Intermediate Similarity 0.7588 NPC124657
Intermediate Similarity 0.7577 NPC315914
Intermediate Similarity 0.7573 NPC156576
Intermediate Similarity 0.757 NPC43069
Intermediate Similarity 0.757 NPC140577
Intermediate Similarity 0.7559 NPC475654
Intermediate Similarity 0.755 NPC12053
Intermediate Similarity 0.755 NPC81218
Intermediate Similarity 0.755 NPC145832
Intermediate Similarity 0.755 NPC474931
Intermediate Similarity 0.755 NPC158376
Intermediate Similarity 0.755 NPC306555
Intermediate Similarity 0.755 NPC117188
Intermediate Similarity 0.755 NPC205421
Intermediate Similarity 0.7547 NPC70290
Intermediate Similarity 0.7547 NPC124302
Intermediate Similarity 0.7547 NPC215098
Intermediate Similarity 0.7547 NPC46744
Intermediate Similarity 0.7547 NPC14622
Intermediate Similarity 0.7547 NPC73020
Intermediate Similarity 0.7536 NPC214629
Intermediate Similarity 0.7524 NPC478093
Intermediate Similarity 0.7524 NPC116284
Intermediate Similarity 0.7524 NPC248642
Intermediate Similarity 0.7512 NPC267414
Intermediate Similarity 0.7512 NPC99179
Intermediate Similarity 0.7512 NPC82763
Intermediate Similarity 0.75 NPC162694
Intermediate Similarity 0.75 NPC24228
Intermediate Similarity 0.7488 NPC478091
Intermediate Similarity 0.7488 NPC202771
Intermediate Similarity 0.7488 NPC473589
Intermediate Similarity 0.7488 NPC119818
Intermediate Similarity 0.7488 NPC286135
Intermediate Similarity 0.7488 NPC478092
Intermediate Similarity 0.7488 NPC2173
Intermediate Similarity 0.7488 NPC30182
Intermediate Similarity 0.7488 NPC328700
Intermediate Similarity 0.7477 NPC72788
Intermediate Similarity 0.7477 NPC226652
Intermediate Similarity 0.7477 NPC314100
Intermediate Similarity 0.7477 NPC120671
Intermediate Similarity 0.7476 NPC115906
Intermediate Similarity 0.7465 NPC126211
Intermediate Similarity 0.7463 NPC114364
Intermediate Similarity 0.7463 NPC320223
Intermediate Similarity 0.745 NPC253043
Intermediate Similarity 0.745 NPC212794
Intermediate Similarity 0.745 NPC196447
Intermediate Similarity 0.745 NPC96603
Intermediate Similarity 0.745 NPC306843
Intermediate Similarity 0.745 NPC477563
Intermediate Similarity 0.745 NPC13504
Intermediate Similarity 0.745 NPC136508
Intermediate Similarity 0.745 NPC78222
Intermediate Similarity 0.7447 NPC477395
Intermediate Similarity 0.7438 NPC239775
Intermediate Similarity 0.7427 NPC32154
Intermediate Similarity 0.7427 NPC126284
Intermediate Similarity 0.7427 NPC99723
Intermediate Similarity 0.7416 NPC214116
Intermediate Similarity 0.7414 NPC160113
Intermediate Similarity 0.7414 NPC476220
Intermediate Similarity 0.7407 NPC244191
Intermediate Similarity 0.74 NPC1229
Intermediate Similarity 0.74 NPC324144
Intermediate Similarity 0.7391 NPC298339
Intermediate Similarity 0.7391 NPC286119
Intermediate Similarity 0.7389 NPC168753
Intermediate Similarity 0.7389 NPC118274
Intermediate Similarity 0.7383 NPC83019
Intermediate Similarity 0.7381 NPC208890
Intermediate Similarity 0.7381 NPC22115
Intermediate Similarity 0.7381 NPC275680
Intermediate Similarity 0.7379 NPC148693
Intermediate Similarity 0.7379 NPC294790
Intermediate Similarity 0.7379 NPC15919
Intermediate Similarity 0.7379 NPC118633
Intermediate Similarity 0.7371 NPC174783
Intermediate Similarity 0.7371 NPC33256
Intermediate Similarity 0.7371 NPC316292
Intermediate Similarity 0.7366 NPC329969
Intermediate Similarity 0.7366 NPC128560
Intermediate Similarity 0.7366 NPC229166
Intermediate Similarity 0.7366 NPC199465
Intermediate Similarity 0.7364 NPC476496
Intermediate Similarity 0.7364 NPC46990
Intermediate Similarity 0.7362 NPC476258
Intermediate Similarity 0.7362 NPC304837
Intermediate Similarity 0.7356 NPC7715
Intermediate Similarity 0.7356 NPC222661
Intermediate Similarity 0.7356 NPC15414
Intermediate Similarity 0.7356 NPC290005
Intermediate Similarity 0.7356 NPC185639
Intermediate Similarity 0.7356 NPC251735
Intermediate Similarity 0.7356 NPC258657
Intermediate Similarity 0.7356 NPC239824
Intermediate Similarity 0.7356 NPC290582
Intermediate Similarity 0.7356 NPC328155
Intermediate Similarity 0.7356 NPC8836
Intermediate Similarity 0.7356 NPC229373
Intermediate Similarity 0.7356 NPC181796
Intermediate Similarity 0.7356 NPC311973
Intermediate Similarity 0.7356 NPC42663
Intermediate Similarity 0.7356 NPC30779
Intermediate Similarity 0.7356 NPC279228
Intermediate Similarity 0.7356 NPC49075
Intermediate Similarity 0.7356 NPC223690
Intermediate Similarity 0.7356 NPC271013
Intermediate Similarity 0.7356 NPC217748
Intermediate Similarity 0.7356 NPC90998
Intermediate Similarity 0.7356 NPC182052
Intermediate Similarity 0.7356 NPC285931
Intermediate Similarity 0.7356 NPC104196
Intermediate Similarity 0.7356 NPC54654
Intermediate Similarity 0.7352 NPC157958
Intermediate Similarity 0.7346 NPC206900
Intermediate Similarity 0.7336 NPC204580
Intermediate Similarity 0.7333 NPC212237
Intermediate Similarity 0.7333 NPC116465
Intermediate Similarity 0.7333 NPC230098
Intermediate Similarity 0.733 NPC241704
Intermediate Similarity 0.7321 NPC254441
Intermediate Similarity 0.7321 NPC167116
Intermediate Similarity 0.7321 NPC274716
Intermediate Similarity 0.7318 NPC100573
Intermediate Similarity 0.7318 NPC207873
Intermediate Similarity 0.7317 NPC192135
Intermediate Similarity 0.7317 NPC477020
Intermediate Similarity 0.7317 NPC66341
Intermediate Similarity 0.7311 NPC226708
Intermediate Similarity 0.7308 NPC154922
Intermediate Similarity 0.7306 NPC475768
Intermediate Similarity 0.7306 NPC80472
Intermediate Similarity 0.73 NPC166014
Intermediate Similarity 0.73 NPC27410
Intermediate Similarity 0.7291 NPC210140
Intermediate Similarity 0.7291 NPC150879
Intermediate Similarity 0.7286 NPC95426
Intermediate Similarity 0.7286 NPC16357
Intermediate Similarity 0.7286 NPC302245
Intermediate Similarity 0.7286 NPC9867
Intermediate Similarity 0.7281 NPC311781
Intermediate Similarity 0.7277 NPC24260
Intermediate Similarity 0.7273 NPC326895
Intermediate Similarity 0.7269 NPC10653
Intermediate Similarity 0.7269 NPC318525
Intermediate Similarity 0.726 NPC474745
Intermediate Similarity 0.726 NPC474507
Intermediate Similarity 0.7257 NPC316368
Intermediate Similarity 0.7257 NPC284236
Intermediate Similarity 0.7256 NPC279665
Intermediate Similarity 0.7255 NPC83198
Intermediate Similarity 0.7255 NPC204908
Intermediate Similarity 0.7251 NPC139783
Intermediate Similarity 0.7251 NPC65312
Intermediate Similarity 0.7246 NPC222524
Intermediate Similarity 0.724 NPC106840
Intermediate Similarity 0.724 NPC94687
Intermediate Similarity 0.724 NPC476495
Intermediate Similarity 0.7238 NPC135772
Intermediate Similarity 0.7238 NPC474746
Intermediate Similarity 0.7238 NPC475981
Intermediate Similarity 0.7236 NPC180756
Intermediate Similarity 0.7236 NPC323443
Intermediate Similarity 0.7233 NPC152680
Intermediate Similarity 0.7233 NPC232386
Intermediate Similarity 0.7233 NPC190783
Intermediate Similarity 0.723 NPC473716
Intermediate Similarity 0.723 NPC475754
Intermediate Similarity 0.723 NPC475597
Intermediate Similarity 0.7229 NPC470480
Intermediate Similarity 0.7229 NPC471513
Intermediate Similarity 0.7227 NPC113455
Intermediate Similarity 0.722 NPC26240
Intermediate Similarity 0.722 NPC69712
Intermediate Similarity 0.722 NPC311991
Intermediate Similarity 0.722 NPC477562
Intermediate Similarity 0.722 NPC474475
Intermediate Similarity 0.7217 NPC141440

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  472.20
ALogP  -2.1118
MLogP  3.77
XLogP  2.951
HDA  5
HBD  2
Rotatable Bonds  5
TPSA  90.31
RO5 Violation  0