Drug Information

Drug ID:  NPD4048
Drug Name:  Istradefylline
Molecular Formula:  C20H24N4O4
Canonical SMILES:  COc1cc(/C=C/c2nc3c(n2C)c(=O)n(c(=O)n3CC)CC)ccc1OC
Standard InCHI:  InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
Standard InCHIKey:  IQVRBWUUXZMOPW-PKNBQFBNSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD4048

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 0.8009 NPC308906
Intermediate Similarity 0.7793 NPC467439
Intermediate Similarity 0.7635 NPC280638
Intermediate Similarity 0.7604 NPC17305
Intermediate Similarity 0.7593 NPC136924
Intermediate Similarity 0.7581 NPC12100
Intermediate Similarity 0.758 NPC35761
Intermediate Similarity 0.7512 NPC242923
Intermediate Similarity 0.7489 NPC46970
Intermediate Similarity 0.7477 NPC237978
Intermediate Similarity 0.7137 NPC115595
Intermediate Similarity 0.7105 NPC160666
Remote Similarity 0.6946 NPC472031
Remote Similarity 0.6946 NPC472067
Remote Similarity 0.6946 NPC472066
Remote Similarity 0.6912 NPC181905
Remote Similarity 0.6807 NPC477795
Remote Similarity 0.6807 NPC477796
Remote Similarity 0.6807 NPC477806
Remote Similarity 0.6807 NPC477805
Remote Similarity 0.6805 NPC51854
Remote Similarity 0.6792 NPC472068
Remote Similarity 0.6763 NPC9729
Remote Similarity 0.674 NPC250178
Remote Similarity 0.6723 NPC208898
Remote Similarity 0.6638 NPC323969
Remote Similarity 0.6636 NPC127085
Remote Similarity 0.6626 NPC303374
Remote Similarity 0.6609 NPC187145
Remote Similarity 0.6609 NPC257851
Remote Similarity 0.6609 NPC157931
Remote Similarity 0.6581 NPC471762
Remote Similarity 0.6542 NPC471614
Remote Similarity 0.6524 NPC471615
Remote Similarity 0.6516 NPC295898
Remote Similarity 0.6511 NPC66777
Remote Similarity 0.6498 NPC198401
Remote Similarity 0.6473 NPC16249
Remote Similarity 0.6447 NPC236668
Remote Similarity 0.6444 NPC82548
Remote Similarity 0.6442 NPC312872
Remote Similarity 0.6441 NPC315822
Remote Similarity 0.6432 NPC30540
Remote Similarity 0.6422 NPC54066
Remote Similarity 0.6419 NPC146976
Remote Similarity 0.6416 NPC174758
Remote Similarity 0.6414 NPC150447
Remote Similarity 0.6406 NPC133140
Remote Similarity 0.6406 NPC195268
Remote Similarity 0.64 NPC474852
Remote Similarity 0.6388 NPC113369
Remote Similarity 0.6384 NPC210256
Remote Similarity 0.6371 NPC56271
Remote Similarity 0.6351 NPC477019
Remote Similarity 0.6333 NPC172222
Remote Similarity 0.6326 NPC204385
Remote Similarity 0.6306 NPC476582
Remote Similarity 0.6306 NPC4071
Remote Similarity 0.6306 NPC476578
Remote Similarity 0.6291 NPC206201
Remote Similarity 0.6271 NPC122436
Remote Similarity 0.6266 NPC141053
Remote Similarity 0.6261 NPC323244
Remote Similarity 0.6256 NPC313189
Remote Similarity 0.6256 NPC243850
Remote Similarity 0.625 NPC274982
Remote Similarity 0.625 NPC31930
Remote Similarity 0.6239 NPC36229
Remote Similarity 0.6239 NPC16452
Remote Similarity 0.6239 NPC476581
Remote Similarity 0.6228 NPC287208
Remote Similarity 0.6224 NPC328924
Remote Similarity 0.6223 NPC305984
Remote Similarity 0.6207 NPC50562
Remote Similarity 0.6207 NPC50511
Remote Similarity 0.6201 NPC174672
Remote Similarity 0.619 NPC53069
Remote Similarity 0.619 NPC296482
Remote Similarity 0.619 NPC202768
Remote Similarity 0.619 NPC471603
Remote Similarity 0.6186 NPC226184
Remote Similarity 0.6186 NPC167285
Remote Similarity 0.6186 NPC76544
Remote Similarity 0.618 NPC67658
Remote Similarity 0.6174 NPC290689
Remote Similarity 0.6173 NPC253675
Remote Similarity 0.617 NPC48317
Remote Similarity 0.617 NPC168209
Remote Similarity 0.617 NPC288987
Remote Similarity 0.6164 NPC74562
Remote Similarity 0.6164 NPC316181
Remote Similarity 0.6164 NPC151781
Remote Similarity 0.6144 NPC128115
Remote Similarity 0.6135 NPC26543
Remote Similarity 0.6133 NPC41982
Remote Similarity 0.6121 NPC264176
Remote Similarity 0.6116 NPC260434
Remote Similarity 0.6114 NPC135549
Remote Similarity 0.6111 NPC62995
Remote Similarity 0.6111 NPC322064
Remote Similarity 0.61 NPC194740
Remote Similarity 0.6098 NPC101350
Remote Similarity 0.6094 NPC149471
Remote Similarity 0.6094 NPC74619
Remote Similarity 0.6094 NPC271215
Remote Similarity 0.6092 NPC210434
Remote Similarity 0.6092 NPC243633
Remote Similarity 0.6092 NPC175150
Remote Similarity 0.6074 NPC24019
Remote Similarity 0.6071 NPC470707
Remote Similarity 0.6066 NPC22481
Remote Similarity 0.6065 NPC144114
Remote Similarity 0.6062 NPC234197
Remote Similarity 0.6057 NPC235685
Remote Similarity 0.6055 NPC63109
Remote Similarity 0.6052 NPC96405
Remote Similarity 0.6052 NPC202605
Remote Similarity 0.6052 NPC112206
Remote Similarity 0.6052 NPC171409
Remote Similarity 0.6052 NPC472098
Remote Similarity 0.6051 NPC73883
Remote Similarity 0.6051 NPC251454
Remote Similarity 0.6051 NPC277042
Remote Similarity 0.6051 NPC230698
Remote Similarity 0.6051 NPC136330
Remote Similarity 0.6051 NPC205178
Remote Similarity 0.6051 NPC255817
Remote Similarity 0.6051 NPC196609
Remote Similarity 0.6048 NPC148889
Remote Similarity 0.6045 NPC230805
Remote Similarity 0.6032 NPC474183
Remote Similarity 0.6029 NPC13397
Remote Similarity 0.6026 NPC266931
Remote Similarity 0.6025 NPC280272
Remote Similarity 0.6024 NPC295452
Remote Similarity 0.6024 NPC171393
Remote Similarity 0.602 NPC99078
Remote Similarity 0.6016 NPC295228
Remote Similarity 0.6016 NPC108342
Remote Similarity 0.6009 NPC198673
Remote Similarity 0.6008 NPC278525
Remote Similarity 0.6 NPC472287
Remote Similarity 0.6 NPC472286
Remote Similarity 0.6 NPC167096
Remote Similarity 0.6 NPC472111
Remote Similarity 0.5992 NPC184680
Remote Similarity 0.5992 NPC23614
Remote Similarity 0.5992 NPC100079
Remote Similarity 0.5992 NPC303658
Remote Similarity 0.5992 NPC478078
Remote Similarity 0.5992 NPC182907
Remote Similarity 0.5992 NPC189903
Remote Similarity 0.5991 NPC469589
Remote Similarity 0.5991 NPC176538
Remote Similarity 0.599 NPC220923
Remote Similarity 0.599 NPC252107
Remote Similarity 0.5984 NPC99891
Remote Similarity 0.5984 NPC476999
Remote Similarity 0.5983 NPC251160
Remote Similarity 0.5983 NPC223427
Remote Similarity 0.5981 NPC164608
Remote Similarity 0.5976 NPC223223
Remote Similarity 0.5973 NPC168911
Remote Similarity 0.5969 NPC180647
Remote Similarity 0.5969 NPC138365
Remote Similarity 0.5968 NPC166722
Remote Similarity 0.5968 NPC470785
Remote Similarity 0.5967 NPC246381
Remote Similarity 0.5966 NPC471304
Remote Similarity 0.5966 NPC188420
Remote Similarity 0.5966 NPC17565
Remote Similarity 0.5965 NPC232727
Remote Similarity 0.5964 NPC79213
Remote Similarity 0.5962 NPC105758
Remote Similarity 0.5962 NPC476688
Remote Similarity 0.5962 NPC476686
Remote Similarity 0.5958 NPC220851
Remote Similarity 0.5951 NPC272549
Remote Similarity 0.5943 NPC278874
Remote Similarity 0.5941 NPC472099
Remote Similarity 0.5935 NPC329631
Remote Similarity 0.5929 NPC267928
Remote Similarity 0.5918 NPC94280
Remote Similarity 0.5918 NPC45783
Remote Similarity 0.5918 NPC328419
Remote Similarity 0.5918 NPC103947
Remote Similarity 0.5918 NPC29650
Remote Similarity 0.5918 NPC159150
Remote Similarity 0.5918 NPC193673
Remote Similarity 0.5915 NPC26679
Remote Similarity 0.5913 NPC245816
Remote Similarity 0.5913 NPC476138
Remote Similarity 0.5911 NPC90875
Remote Similarity 0.5911 NPC93390
Remote Similarity 0.5909 NPC102760
Remote Similarity 0.5909 NPC113236
Remote Similarity 0.5909 NPC225745
Remote Similarity 0.5909 NPC214036
Remote Similarity 0.5905 NPC177404
Remote Similarity 0.5904 NPC470784

Drug Structure

External Identifiers

TTD   DNC005809; DCL000312
DrugBank  
ChEMBL  
IUPHAR/BPS   5608
PharmaGKB  
KEGG Drug  
PubChem CID   5311037
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  384.18
ALogP  0.4339
MLogP  2.78
XLogP  2.329
HDA  6
HBD  0
Rotatable Bonds  11
TPSA  76.9
RO5 Violation  0