Drug Information

Drug ID:  NPD6018
Drug Name:  Carphenazine Maleate
Molecular Formula:  C24H31N3O2S.2C4H4O4
Canonical SMILES:  OC(=O)/C=CC(=O)O.OC(=O)/C=CC(=O)O.OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(=O)CC
Standard InCHI:  InChI=1S/C24H31N3O2S.2C4H4O4/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28;2*5-3(6)1-2-4(7)8/h3-4,6-9,18,28H,2,5,10-17H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
Standard InCHIKey:  TVPJGGZLZLUPOB-SPIKMXEPSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6018

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 0.7852 NPC473417
Intermediate Similarity 0.7067 NPC226143
Intermediate Similarity 0.7041 NPC471741
Remote Similarity 0.6974 NPC257490
Remote Similarity 0.6933 NPC470301
Remote Similarity 0.6845 NPC321617
Remote Similarity 0.6842 NPC291962
Remote Similarity 0.6842 NPC177684
Remote Similarity 0.6836 NPC472118
Remote Similarity 0.6797 NPC161956
Remote Similarity 0.6797 NPC112373
Remote Similarity 0.6797 NPC258531
Remote Similarity 0.671 NPC268534
Remote Similarity 0.6688 NPC470343
Remote Similarity 0.6688 NPC472244
Remote Similarity 0.6667 NPC150863
Remote Similarity 0.6625 NPC280807
Remote Similarity 0.6625 NPC314431
Remote Similarity 0.6625 NPC472245
Remote Similarity 0.6611 NPC318183
Remote Similarity 0.6607 NPC470822
Remote Similarity 0.6603 NPC39818
Remote Similarity 0.6593 NPC471743
Remote Similarity 0.6556 NPC57051
Remote Similarity 0.6548 NPC478040
Remote Similarity 0.6519 NPC192533
Remote Similarity 0.6509 NPC314186
Remote Similarity 0.6508 NPC255909
Remote Similarity 0.6505 NPC470317
Remote Similarity 0.6474 NPC179605
Remote Similarity 0.6474 NPC279385
Remote Similarity 0.6444 NPC182131
Remote Similarity 0.6433 NPC103292
Remote Similarity 0.6425 NPC328270
Remote Similarity 0.6424 NPC300299
Remote Similarity 0.637 NPC291610
Remote Similarity 0.6358 NPC209389
Remote Similarity 0.6351 NPC167336
Remote Similarity 0.6344 NPC475094
Remote Similarity 0.6337 NPC478039
Remote Similarity 0.6333 NPC113056
Remote Similarity 0.6333 NPC138293
Remote Similarity 0.6331 NPC471574
Remote Similarity 0.6313 NPC27904
Remote Similarity 0.631 NPC469560
Remote Similarity 0.6302 NPC313293
Remote Similarity 0.6298 NPC472106
Remote Similarity 0.6278 NPC472120
Remote Similarity 0.6278 NPC472101
Remote Similarity 0.6272 NPC472243
Remote Similarity 0.6266 NPC302169
Remote Similarity 0.6265 NPC162417
Remote Similarity 0.6265 NPC316104
Remote Similarity 0.625 NPC117032
Remote Similarity 0.6242 NPC53044
Remote Similarity 0.6235 NPC22082
Remote Similarity 0.6235 NPC186284
Remote Similarity 0.6235 NPC471164
Remote Similarity 0.6229 NPC144691
Remote Similarity 0.6223 NPC286994
Remote Similarity 0.6221 NPC136002
Remote Similarity 0.622 NPC187231
Remote Similarity 0.622 NPC194562
Remote Similarity 0.6205 NPC130655
Remote Similarity 0.6203 NPC157583
Remote Similarity 0.6201 NPC113946
Remote Similarity 0.6188 NPC469741
Remote Similarity 0.6183 NPC470548
Remote Similarity 0.6176 NPC207554
Remote Similarity 0.6176 NPC315051
Remote Similarity 0.6175 NPC472115
Remote Similarity 0.6175 NPC472114
Remote Similarity 0.6174 NPC328877
Remote Similarity 0.6166 NPC103119
Remote Similarity 0.6149 NPC324445
Remote Similarity 0.6135 NPC322433
Remote Similarity 0.6134 NPC128582
Remote Similarity 0.6133 NPC474058
Remote Similarity 0.6126 NPC471742
Remote Similarity 0.6118 NPC83214
Remote Similarity 0.6111 NPC285394
Remote Similarity 0.6105 NPC472241
Remote Similarity 0.6102 NPC314223
Remote Similarity 0.6099 NPC199737
Remote Similarity 0.6099 NPC35510
Remote Similarity 0.6099 NPC472117
Remote Similarity 0.6099 NPC253667
Remote Similarity 0.6095 NPC471123
Remote Similarity 0.6092 NPC313850
Remote Similarity 0.6077 NPC154478
Remote Similarity 0.6066 NPC204867
Remote Similarity 0.6062 NPC27833
Remote Similarity 0.6062 NPC90415
Remote Similarity 0.6061 NPC472116
Remote Similarity 0.6056 NPC84317
Remote Similarity 0.6054 NPC63047
Remote Similarity 0.6054 NPC475248
Remote Similarity 0.6053 NPC15840
Remote Similarity 0.6053 NPC73994
Remote Similarity 0.6049 NPC254698
Remote Similarity 0.6045 NPC473329
Remote Similarity 0.6044 NPC309531
Remote Similarity 0.6044 NPC472102
Remote Similarity 0.6034 NPC478076
Remote Similarity 0.6032 NPC237188
Remote Similarity 0.6025 NPC475915
Remote Similarity 0.6024 NPC477432
Remote Similarity 0.6022 NPC104345
Remote Similarity 0.6011 NPC66936
Remote Similarity 0.6 NPC279527
Remote Similarity 0.6 NPC478075
Remote Similarity 0.6 NPC214960
Remote Similarity 0.6 NPC477998
Remote Similarity 0.6 NPC472242
Remote Similarity 0.599 NPC272458
Remote Similarity 0.5989 NPC292265
Remote Similarity 0.5989 NPC471122
Remote Similarity 0.5989 NPC355
Remote Similarity 0.5988 NPC314098
Remote Similarity 0.5988 NPC130251
Remote Similarity 0.598 NPC472539
Remote Similarity 0.598 NPC470787
Remote Similarity 0.598 NPC472540
Remote Similarity 0.5979 NPC17273
Remote Similarity 0.5979 NPC476441
Remote Similarity 0.5979 NPC475607
Remote Similarity 0.5979 NPC135601
Remote Similarity 0.5979 NPC141612
Remote Similarity 0.5978 NPC21174
Remote Similarity 0.5978 NPC271797
Remote Similarity 0.5976 NPC313352
Remote Similarity 0.5971 NPC470491
Remote Similarity 0.5968 NPC473484
Remote Similarity 0.5967 NPC29285
Remote Similarity 0.5966 NPC470579
Remote Similarity 0.5965 NPC122553
Remote Similarity 0.5961 NPC328596
Remote Similarity 0.5961 NPC328318
Remote Similarity 0.5959 NPC258480
Remote Similarity 0.5954 NPC2823
Remote Similarity 0.595 NPC472541
Remote Similarity 0.595 NPC472542
Remote Similarity 0.5948 NPC172170
Remote Similarity 0.5947 NPC14849
Remote Similarity 0.5947 NPC474081
Remote Similarity 0.5946 NPC471130
Remote Similarity 0.5946 NPC471124
Remote Similarity 0.5944 NPC295021
Remote Similarity 0.5938 NPC220698
Remote Similarity 0.5926 NPC475594
Remote Similarity 0.5924 NPC88970
Remote Similarity 0.5924 NPC194881
Remote Similarity 0.5924 NPC476231
Remote Similarity 0.5921 NPC473418
Remote Similarity 0.5916 NPC474815
Remote Similarity 0.5916 NPC131450
Remote Similarity 0.5916 NPC474041
Remote Similarity 0.5916 NPC182057
Remote Similarity 0.5916 NPC147298
Remote Similarity 0.5909 NPC216550
Remote Similarity 0.5907 NPC243058
Remote Similarity 0.5904 NPC476950
Remote Similarity 0.5904 NPC474814
Remote Similarity 0.5904 NPC112336
Remote Similarity 0.5899 NPC237649
Remote Similarity 0.5899 NPC300596
Remote Similarity 0.5897 NPC478077
Remote Similarity 0.5894 NPC66699
Remote Similarity 0.5892 NPC189116
Remote Similarity 0.5886 NPC314287
Remote Similarity 0.5885 NPC475685
Remote Similarity 0.5885 NPC471997
Remote Similarity 0.5879 NPC63370
Remote Similarity 0.5879 NPC36836
Remote Similarity 0.5876 NPC203635
Remote Similarity 0.5873 NPC177261
Remote Similarity 0.587 NPC315368
Remote Similarity 0.587 NPC93653
Remote Similarity 0.5867 NPC472323
Remote Similarity 0.5864 NPC83774
Remote Similarity 0.5862 NPC43477
Remote Similarity 0.5855 NPC113626
Remote Similarity 0.5854 NPC477179
Remote Similarity 0.5847 NPC213914
Remote Similarity 0.5846 NPC133003
Remote Similarity 0.5842 NPC328611
Remote Similarity 0.5838 NPC319645
Remote Similarity 0.5833 NPC475761
Remote Similarity 0.5833 NPC154602
Remote Similarity 0.5825 NPC159125
Remote Similarity 0.5825 NPC470205
Remote Similarity 0.5825 NPC477180
Remote Similarity 0.5825 NPC327592
Remote Similarity 0.5825 NPC254850
Remote Similarity 0.5825 NPC477178
Remote Similarity 0.5825 NPC477181
Remote Similarity 0.5824 NPC209362
Remote Similarity 0.5821 NPC128244
Remote Similarity 0.582 NPC471648
Remote Similarity 0.5819 NPC470824

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  425.21
ALogP  -0.203
MLogP  3.44
XLogP  3.05
HDA  5
HBD  1
Rotatable Bonds  10
TPSA  72.32
RO5 Violation  0