Drug Information

Drug ID:  NPD7048
Drug Name:  Nalfurafine
Molecular Formula:  C28H32N2O5
Canonical SMILES:  CN([C@@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O)C(=O)/C=C/c1ccoc1
Standard InCHI:  InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1
Standard InCHIKey:  XGZZHZMWIXFATA-UEZBDDGYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7048

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 0.8476 NPC97086
Intermediate Similarity 0.8389 NPC243483
Intermediate Similarity 0.8389 NPC67346
Intermediate Similarity 0.8389 NPC232533
Intermediate Similarity 0.8302 NPC140577
Intermediate Similarity 0.8302 NPC43069
Intermediate Similarity 0.8169 NPC64576
Intermediate Similarity 0.8169 NPC201055
Intermediate Similarity 0.8169 NPC151470
Intermediate Similarity 0.8169 NPC254045
Intermediate Similarity 0.8104 NPC174783
Intermediate Similarity 0.8102 NPC126211
Intermediate Similarity 0.8065 NPC157958
Intermediate Similarity 0.8 NPC311781
Intermediate Similarity 0.7981 NPC66909
Intermediate Similarity 0.7867 NPC82056
Intermediate Similarity 0.7778 NPC38964
Intermediate Similarity 0.7778 NPC293624
Intermediate Similarity 0.771 NPC196231
Intermediate Similarity 0.7689 NPC214629
Intermediate Similarity 0.766 NPC185031
Intermediate Similarity 0.766 NPC316292
Intermediate Similarity 0.7639 NPC315914
Intermediate Similarity 0.7636 NPC286135
Intermediate Similarity 0.763 NPC305847
Intermediate Similarity 0.7594 NPC302449
Intermediate Similarity 0.7574 NPC211215
Intermediate Similarity 0.7547 NPC298339
Intermediate Similarity 0.7512 NPC94499
Intermediate Similarity 0.7488 NPC162694
Intermediate Similarity 0.7477 NPC244191
Intermediate Similarity 0.7465 NPC115906
Intermediate Similarity 0.7455 NPC80472
Intermediate Similarity 0.7384 NPC477397
Intermediate Similarity 0.7376 NPC73020
Intermediate Similarity 0.7376 NPC14622
Intermediate Similarity 0.7376 NPC124302
Intermediate Similarity 0.7376 NPC70290
Intermediate Similarity 0.7376 NPC83019
Intermediate Similarity 0.7376 NPC215098
Intermediate Similarity 0.7376 NPC46744
Intermediate Similarity 0.7373 NPC470480
Intermediate Similarity 0.7366 NPC477395
Intermediate Similarity 0.733 NPC204580
Intermediate Similarity 0.733 NPC24228
Intermediate Similarity 0.733 NPC279665
Intermediate Similarity 0.7321 NPC202771
Intermediate Similarity 0.7321 NPC2173
Intermediate Similarity 0.7321 NPC328700
Intermediate Similarity 0.7321 NPC119818
Intermediate Similarity 0.7309 NPC120671
Intermediate Similarity 0.7309 NPC72788
Intermediate Similarity 0.7309 NPC314100
Intermediate Similarity 0.7309 NPC226652
Intermediate Similarity 0.7294 NPC208890
Intermediate Similarity 0.7285 NPC33256
Intermediate Similarity 0.7284 NPC304837
Intermediate Similarity 0.7284 NPC476258
Intermediate Similarity 0.7265 NPC267414
Intermediate Similarity 0.7265 NPC207239
Intermediate Similarity 0.7261 NPC160113
Intermediate Similarity 0.7261 NPC476220
Intermediate Similarity 0.7234 NPC44040
Intermediate Similarity 0.7205 NPC46990
Intermediate Similarity 0.7179 NPC316368
Intermediate Similarity 0.7179 NPC284236
Intermediate Similarity 0.7163 NPC35680
Intermediate Similarity 0.716 NPC154922
Intermediate Similarity 0.716 NPC291173
Intermediate Similarity 0.7156 NPC124657
Intermediate Similarity 0.7155 NPC471513
Intermediate Similarity 0.7154 NPC113455
Intermediate Similarity 0.7149 NPC476500
Intermediate Similarity 0.7149 NPC226708
Intermediate Similarity 0.7143 NPC477394
Intermediate Similarity 0.7137 NPC478047
Intermediate Similarity 0.7137 NPC321226
Intermediate Similarity 0.7137 NPC180210
Intermediate Similarity 0.7137 NPC328856
Intermediate Similarity 0.7137 NPC314914
Intermediate Similarity 0.7137 NPC478046
Intermediate Similarity 0.7137 NPC120239
Intermediate Similarity 0.7136 NPC141440
Intermediate Similarity 0.7108 NPC477396
Intermediate Similarity 0.7097 NPC477393
Intermediate Similarity 0.7097 NPC220961
Intermediate Similarity 0.7094 NPC478048
Intermediate Similarity 0.7093 NPC475747
Intermediate Similarity 0.7083 NPC222524
Intermediate Similarity 0.7083 NPC473458
Intermediate Similarity 0.708 NPC474427
Intermediate Similarity 0.7072 NPC63152
Intermediate Similarity 0.7059 NPC237579
Intermediate Similarity 0.7054 NPC477258
Intermediate Similarity 0.7048 NPC316164
Intermediate Similarity 0.7048 NPC135006
Intermediate Similarity 0.7046 NPC170101
Intermediate Similarity 0.7043 NPC314596
Intermediate Similarity 0.7043 NPC326895
Intermediate Similarity 0.7042 NPC284842
Intermediate Similarity 0.7028 NPC255607
Intermediate Similarity 0.7028 NPC3375
Intermediate Similarity 0.7027 NPC82763
Intermediate Similarity 0.7022 NPC475713
Intermediate Similarity 0.7022 NPC474432
Intermediate Similarity 0.7018 NPC27887
Intermediate Similarity 0.7018 NPC99723
Intermediate Similarity 0.7014 NPC477259
Intermediate Similarity 0.7014 NPC169387
Intermediate Similarity 0.7013 NPC476495
Intermediate Similarity 0.7013 NPC94687
Intermediate Similarity 0.7013 NPC106840
Intermediate Similarity 0.7 NPC314946
Intermediate Similarity 0.7 NPC156576
Remote Similarity 0.6996 NPC240808
Remote Similarity 0.6992 NPC475180
Remote Similarity 0.6987 NPC251071
Remote Similarity 0.6979 NPC298449
Remote Similarity 0.6975 NPC318525
Remote Similarity 0.6975 NPC10653
Remote Similarity 0.6972 NPC309692
Remote Similarity 0.6972 NPC327005
Remote Similarity 0.6972 NPC475080
Remote Similarity 0.697 NPC308943
Remote Similarity 0.697 NPC11708
Remote Similarity 0.6966 NPC470481
Remote Similarity 0.6966 NPC470482
Remote Similarity 0.6964 NPC478093
Remote Similarity 0.6963 NPC12053
Remote Similarity 0.6963 NPC145832
Remote Similarity 0.6963 NPC158376
Remote Similarity 0.6963 NPC117188
Remote Similarity 0.6963 NPC205421
Remote Similarity 0.6963 NPC474931
Remote Similarity 0.6963 NPC81218
Remote Similarity 0.6963 NPC306555
Remote Similarity 0.6955 NPC248642
Remote Similarity 0.6955 NPC116284
Remote Similarity 0.6944 NPC129578
Remote Similarity 0.6944 NPC239775
Remote Similarity 0.6942 NPC13249
Remote Similarity 0.6941 NPC99179
Remote Similarity 0.6941 NPC32154
Remote Similarity 0.694 NPC100573
Remote Similarity 0.694 NPC207873
Remote Similarity 0.6937 NPC230098
Remote Similarity 0.6937 NPC246153
Remote Similarity 0.6937 NPC214116
Remote Similarity 0.6937 NPC8927
Remote Similarity 0.6933 NPC478091
Remote Similarity 0.6933 NPC478092
Remote Similarity 0.6933 NPC469816
Remote Similarity 0.6933 NPC469815
Remote Similarity 0.6933 NPC473589
Remote Similarity 0.6933 NPC30182
Remote Similarity 0.693 NPC475654
Remote Similarity 0.6923 NPC475981
Remote Similarity 0.6923 NPC474746
Remote Similarity 0.6923 NPC104682
Remote Similarity 0.6912 NPC288813
Remote Similarity 0.691 NPC476496
Remote Similarity 0.6909 NPC478050
Remote Similarity 0.6907 NPC473746
Remote Similarity 0.6907 NPC55470
Remote Similarity 0.6906 NPC469437
Remote Similarity 0.6903 NPC125924
Remote Similarity 0.6901 NPC285254
Remote Similarity 0.6898 NPC118274
Remote Similarity 0.6898 NPC168753
Remote Similarity 0.6895 NPC320223
Remote Similarity 0.6895 NPC114364
Remote Similarity 0.6892 NPC295531
Remote Similarity 0.6887 NPC226428
Remote Similarity 0.6884 NPC476822
Remote Similarity 0.6883 NPC477666
Remote Similarity 0.6881 NPC131866
Remote Similarity 0.6878 NPC233718
Remote Similarity 0.6878 NPC221820
Remote Similarity 0.6878 NPC102760
Remote Similarity 0.6875 NPC76478
Remote Similarity 0.6872 NPC248903
Remote Similarity 0.6872 NPC36607
Remote Similarity 0.6869 NPC13504
Remote Similarity 0.6869 NPC96603
Remote Similarity 0.6869 NPC78222
Remote Similarity 0.6869 NPC196447
Remote Similarity 0.6869 NPC477563
Remote Similarity 0.6869 NPC253043
Remote Similarity 0.6869 NPC136508
Remote Similarity 0.6869 NPC212794
Remote Similarity 0.6869 NPC306843
Remote Similarity 0.6867 NPC257728
Remote Similarity 0.6866 NPC150131
Remote Similarity 0.6866 NPC193222
Remote Similarity 0.6864 NPC149285
Remote Similarity 0.6864 NPC315253
Remote Similarity 0.6864 NPC126284
Remote Similarity 0.6862 NPC288110
Remote Similarity 0.6861 NPC240508
Remote Similarity 0.6861 NPC228209

Drug Structure

External Identifiers

TTD   DNAP001291; DNC013951
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6918287
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  476.23
ALogP  -1.5184
MLogP  3.77
XLogP  1.139
HDA  7
HBD  2
Rotatable Bonds  9
TPSA  82.47
RO5 Violation  0