Drug Information

Drug ID:  NPD7075
Drug Name:  ablukast
Molecular Formula:  C28H34O8
Canonical SMILES:  CCCc1c(OCCCCCOc2cc3OC(CCc3cc2C(=O)C)C(=O)O)ccc(c1O)C(=O)C
Standard InCHI:  InChI=1S/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33)
Standard InCHIKey:  FGGYJWZYDAROFF-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7075

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 0.9536 NPC293286
High Similarity 0.947 NPC243171
High Similarity 0.947 NPC35567
High Similarity 0.947 NPC138288
High Similarity 0.947 NPC171651
High Similarity 0.9412 NPC10754
High Similarity 0.9412 NPC215917
High Similarity 0.9412 NPC20530
High Similarity 0.9404 NPC278476
High Similarity 0.9404 NPC319910
High Similarity 0.9404 NPC262038
High Similarity 0.9404 NPC295650
High Similarity 0.9404 NPC262039
High Similarity 0.9404 NPC254412
High Similarity 0.94 NPC477941
High Similarity 0.9355 NPC306978
High Similarity 0.9346 NPC111341
High Similarity 0.9346 NPC304745
High Similarity 0.9342 NPC477957
High Similarity 0.9342 NPC216035
High Similarity 0.9342 NPC217149
High Similarity 0.9338 NPC105136
High Similarity 0.9295 NPC112418
High Similarity 0.9286 NPC471787
High Similarity 0.9281 NPC100134
High Similarity 0.9281 NPC236756
High Similarity 0.9281 NPC209760
High Similarity 0.9281 NPC311579
High Similarity 0.9281 NPC268193
High Similarity 0.9276 NPC471677
High Similarity 0.9276 NPC244577
High Similarity 0.9276 NPC472580
High Similarity 0.9276 NPC472420
High Similarity 0.9276 NPC471676
High Similarity 0.9276 NPC472422
High Similarity 0.9276 NPC263384
High Similarity 0.9272 NPC472628
High Similarity 0.9272 NPC89442
High Similarity 0.9262 NPC197252
High Similarity 0.9262 NPC236766
High Similarity 0.9236 NPC471745
High Similarity 0.9231 NPC471744
High Similarity 0.9221 NPC304207
High Similarity 0.9221 NPC48579
High Similarity 0.9221 NPC217706
High Similarity 0.9221 NPC207809
High Similarity 0.9221 NPC259710
High Similarity 0.9221 NPC477958
High Similarity 0.9216 NPC473996
High Similarity 0.9216 NPC210597
High Similarity 0.9216 NPC10807
High Similarity 0.9216 NPC150123
High Similarity 0.9216 NPC244583
High Similarity 0.9216 NPC256141
High Similarity 0.9216 NPC161881
High Similarity 0.9216 NPC56232
High Similarity 0.9211 NPC180351
High Similarity 0.9195 NPC164980
High Similarity 0.9195 NPC149026
High Similarity 0.9195 NPC150408
High Similarity 0.9195 NPC91560
High Similarity 0.9195 NPC185276
High Similarity 0.9195 NPC75049
High Similarity 0.9195 NPC143896
High Similarity 0.9195 NPC39329
High Similarity 0.9195 NPC68104
High Similarity 0.9195 NPC169591
High Similarity 0.9195 NPC310130
High Similarity 0.9195 NPC221432
High Similarity 0.9195 NPC257097
High Similarity 0.9195 NPC175504
High Similarity 0.9177 NPC66087
High Similarity 0.9177 NPC278419
High Similarity 0.9177 NPC179198
High Similarity 0.9172 NPC92589
High Similarity 0.9156 NPC7989
High Similarity 0.9156 NPC248793
High Similarity 0.9156 NPC180301
High Similarity 0.9156 NPC472583
High Similarity 0.9156 NPC223701
High Similarity 0.9156 NPC244250
High Similarity 0.9156 NPC20907
High Similarity 0.915 NPC471229
High Similarity 0.915 NPC209846
High Similarity 0.915 NPC472636
High Similarity 0.915 NPC328740
High Similarity 0.915 NPC289774
High Similarity 0.915 NPC477897
High Similarity 0.9139 NPC3779
High Similarity 0.9139 NPC122828
High Similarity 0.9139 NPC211466
High Similarity 0.9139 NPC40086
High Similarity 0.9139 NPC476182
High Similarity 0.9139 NPC472918
High Similarity 0.9139 NPC472627
High Similarity 0.9139 NPC176869
High Similarity 0.9139 NPC44721
High Similarity 0.9133 NPC473013
High Similarity 0.9133 NPC473014
High Similarity 0.9133 NPC209040
High Similarity 0.9133 NPC235217
High Similarity 0.9133 NPC473015
High Similarity 0.9128 NPC1089
High Similarity 0.9128 NPC10937
High Similarity 0.9128 NPC328164
High Similarity 0.9128 NPC220998
High Similarity 0.9128 NPC228504
High Similarity 0.9128 NPC32739
High Similarity 0.9128 NPC265040
High Similarity 0.9128 NPC227579
High Similarity 0.9128 NPC64915
High Similarity 0.9128 NPC324436
High Similarity 0.9128 NPC324134
High Similarity 0.9128 NPC223500
High Similarity 0.9128 NPC66515
High Similarity 0.9128 NPC37496
High Similarity 0.9128 NPC182852
High Similarity 0.9128 NPC161506
High Similarity 0.9128 NPC107572
High Similarity 0.9128 NPC78
High Similarity 0.9128 NPC166482
High Similarity 0.9128 NPC76338
High Similarity 0.9128 NPC40833
High Similarity 0.9128 NPC306829
High Similarity 0.9128 NPC177354
High Similarity 0.9128 NPC296917
High Similarity 0.9128 NPC76372
High Similarity 0.9128 NPC166934
High Similarity 0.9128 NPC125855
High Similarity 0.9128 NPC167624
High Similarity 0.9128 NPC194432
High Similarity 0.9128 NPC148757
High Similarity 0.9114 NPC259834
High Similarity 0.9114 NPC131745
High Similarity 0.9103 NPC43638
High Similarity 0.9103 NPC161650
High Similarity 0.9103 NPC23817
High Similarity 0.9097 NPC473241
High Similarity 0.9097 NPC279218
High Similarity 0.9097 NPC470681
High Similarity 0.9097 NPC471116
High Similarity 0.9097 NPC476169
High Similarity 0.9097 NPC108937
High Similarity 0.9091 NPC475790
High Similarity 0.9091 NPC476238
High Similarity 0.9091 NPC31627
High Similarity 0.9091 NPC285623
High Similarity 0.9091 NPC327269
High Similarity 0.9085 NPC177308
High Similarity 0.9085 NPC472421
High Similarity 0.9085 NPC61258
High Similarity 0.9085 NPC267117
High Similarity 0.9085 NPC124478
High Similarity 0.9079 NPC211811
High Similarity 0.9079 NPC160821
High Similarity 0.9079 NPC10097
High Similarity 0.9079 NPC132592
High Similarity 0.9073 NPC1940
High Similarity 0.9073 NPC178343
High Similarity 0.9073 NPC148011
High Similarity 0.9073 NPC5820
High Similarity 0.9073 NPC306488
High Similarity 0.9073 NPC285630
High Similarity 0.9073 NPC472629
High Similarity 0.9073 NPC229190
High Similarity 0.9073 NPC127059
High Similarity 0.9068 NPC5319
High Similarity 0.9067 NPC316816
High Similarity 0.9067 NPC278249
High Similarity 0.9067 NPC166138
High Similarity 0.9067 NPC107177
High Similarity 0.9067 NPC478086
High Similarity 0.9067 NPC106985
High Similarity 0.9067 NPC223812
High Similarity 0.9067 NPC18585
High Similarity 0.9067 NPC81697
High Similarity 0.9067 NPC77794
High Similarity 0.9067 NPC214166
High Similarity 0.9067 NPC85162
High Similarity 0.9067 NPC125894
High Similarity 0.906 NPC3188
High Similarity 0.906 NPC324386
High Similarity 0.906 NPC17170
High Similarity 0.906 NPC213322
High Similarity 0.906 NPC4743
High Similarity 0.906 NPC96408
High Similarity 0.906 NPC156190
High Similarity 0.906 NPC279650
High Similarity 0.906 NPC258630
High Similarity 0.906 NPC248372
High Similarity 0.906 NPC110038
High Similarity 0.906 NPC312391
High Similarity 0.906 NPC166689
High Similarity 0.9057 NPC183672
High Similarity 0.9051 NPC259957
High Similarity 0.9051 NPC471499
High Similarity 0.9051 NPC48093
High Similarity 0.9051 NPC97812
High Similarity 0.9051 NPC129217
High Similarity 0.9051 NPC85707

Drug Structure

External Identifiers

TTD   DIB016004
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  498.23
ALogP  -3.068
MLogP  3.66
XLogP  4.524
HDA  4
HBD  2
Rotatable Bonds  18
TPSA  119.36
RO5 Violation  1