Drug Information

Drug ID:  NPD2938
Drug Name:  Clomacran Phosphate
Molecular Formula:  C18H21ClN2.H3O4P
Canonical SMILES:  OP(=O)(O)O.CN(CCCC1c2ccccc2Nc2c1cc(Cl)cc2)C
Standard InCHI:  InChI=1S/C18H21ClN2.H3O4P/c1-21(2)11-5-7-14-15-6-3-4-8-17(15)20-18-10-9-13(19)12-16(14)18;1-5(2,3)4/h3-4,6,8-10,12,14,20H,5,7,11H2,1-2H3;(H3,1,2,3,4)
Standard InCHIKey:  SKKDWRIEPIZVOR-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2938

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 0.7891 NPC475915
Intermediate Similarity 0.7797 NPC291610
Intermediate Similarity 0.7705 NPC302790
Intermediate Similarity 0.7609 NPC325599
Intermediate Similarity 0.7594 NPC252794
Intermediate Similarity 0.7591 NPC313352
Intermediate Similarity 0.748 NPC79618
Intermediate Similarity 0.7308 NPC313449
Intermediate Similarity 0.7252 NPC320656
Intermediate Similarity 0.7231 NPC125416
Intermediate Similarity 0.72 NPC434
Intermediate Similarity 0.7176 NPC192209
Intermediate Similarity 0.7153 NPC315348
Intermediate Similarity 0.7153 NPC469949
Intermediate Similarity 0.7153 NPC32002
Intermediate Similarity 0.7153 NPC145754
Intermediate Similarity 0.7143 NPC317564
Intermediate Similarity 0.7132 NPC187036
Intermediate Similarity 0.7 NPC329430
Remote Similarity 0.6993 NPC476464
Remote Similarity 0.6992 NPC264580
Remote Similarity 0.697 NPC313673
Remote Similarity 0.6903 NPC477591
Remote Similarity 0.6894 NPC288232
Remote Similarity 0.6891 NPC470926
Remote Similarity 0.6871 NPC59084
Remote Similarity 0.687 NPC296163
Remote Similarity 0.6829 NPC314919
Remote Similarity 0.6824 NPC473868
Remote Similarity 0.6824 NPC63157
Remote Similarity 0.681 NPC229477
Remote Similarity 0.6807 NPC191444
Remote Similarity 0.6788 NPC268534
Remote Similarity 0.6786 NPC478079
Remote Similarity 0.6759 NPC198988
Remote Similarity 0.6757 NPC2949
Remote Similarity 0.6744 NPC77294
Remote Similarity 0.6732 NPC33421
Remote Similarity 0.6723 NPC176858
Remote Similarity 0.6711 NPC21605
Remote Similarity 0.6711 NPC476454
Remote Similarity 0.6694 NPC108800
Remote Similarity 0.6689 NPC88097
Remote Similarity 0.6689 NPC264589
Remote Similarity 0.6667 NPC251722
Remote Similarity 0.6667 NPC314102
Remote Similarity 0.6622 NPC130251
Remote Similarity 0.6601 NPC109787
Remote Similarity 0.6599 NPC325252
Remote Similarity 0.6581 NPC169016
Remote Similarity 0.6535 NPC239854
Remote Similarity 0.6532 NPC315617
Remote Similarity 0.6532 NPC314058
Remote Similarity 0.6532 NPC316359
Remote Similarity 0.6532 NPC316018
Remote Similarity 0.6531 NPC471123
Remote Similarity 0.6516 NPC206592
Remote Similarity 0.65 NPC30445
Remote Similarity 0.65 NPC111233
Remote Similarity 0.6496 NPC228515
Remote Similarity 0.6496 NPC134825
Remote Similarity 0.6496 NPC81561
Remote Similarity 0.6493 NPC314141
Remote Similarity 0.6483 NPC22079
Remote Similarity 0.6478 NPC475990
Remote Similarity 0.6478 NPC221786
Remote Similarity 0.6478 NPC474880
Remote Similarity 0.6478 NPC56765
Remote Similarity 0.6475 NPC257490
Remote Similarity 0.6471 NPC258046
Remote Similarity 0.6458 NPC9856
Remote Similarity 0.6458 NPC473417
Remote Similarity 0.6449 NPC162689
Remote Similarity 0.6449 NPC226143
Remote Similarity 0.6449 NPC54102
Remote Similarity 0.6438 NPC475450
Remote Similarity 0.6438 NPC229173
Remote Similarity 0.6423 NPC148140
Remote Similarity 0.6417 NPC262295
Remote Similarity 0.6408 NPC122718
Remote Similarity 0.6403 NPC179605
Remote Similarity 0.6403 NPC279385
Remote Similarity 0.6403 NPC316582
Remote Similarity 0.6402 NPC116961
Remote Similarity 0.6392 NPC476219
Remote Similarity 0.6389 NPC328590
Remote Similarity 0.637 NPC475428
Remote Similarity 0.6369 NPC470233
Remote Similarity 0.6364 NPC470440
Remote Similarity 0.6364 NPC469735
Remote Similarity 0.6358 NPC186284
Remote Similarity 0.6358 NPC162799
Remote Similarity 0.6358 NPC301760
Remote Similarity 0.6358 NPC104483
Remote Similarity 0.6358 NPC22082
Remote Similarity 0.6358 NPC73767
Remote Similarity 0.6357 NPC103292
Remote Similarity 0.6357 NPC474430
Remote Similarity 0.6356 NPC104070
Remote Similarity 0.634 NPC20144
Remote Similarity 0.634 NPC311330
Remote Similarity 0.6331 NPC177684
Remote Similarity 0.6331 NPC291962
Remote Similarity 0.6323 NPC469740
Remote Similarity 0.6319 NPC250361
Remote Similarity 0.6319 NPC476950
Remote Similarity 0.6316 NPC469767
Remote Similarity 0.6316 NPC469779
Remote Similarity 0.6316 NPC115611
Remote Similarity 0.6316 NPC469784
Remote Similarity 0.6316 NPC469780
Remote Similarity 0.6316 NPC469761
Remote Similarity 0.6316 NPC469768
Remote Similarity 0.6316 NPC469783
Remote Similarity 0.6312 NPC222029
Remote Similarity 0.6308 NPC328877
Remote Similarity 0.6306 NPC53947
Remote Similarity 0.6306 NPC475763
Remote Similarity 0.6301 NPC473587
Remote Similarity 0.6289 NPC476297
Remote Similarity 0.6286 NPC258531
Remote Similarity 0.6286 NPC161956
Remote Similarity 0.6286 NPC112373
Remote Similarity 0.6284 NPC473930
Remote Similarity 0.6275 NPC469537
Remote Similarity 0.6275 NPC469766
Remote Similarity 0.6273 NPC206819
Remote Similarity 0.6273 NPC276085
Remote Similarity 0.6273 NPC318065
Remote Similarity 0.6267 NPC218268
Remote Similarity 0.6259 NPC282398
Remote Similarity 0.6259 NPC476685
Remote Similarity 0.6259 NPC53044
Remote Similarity 0.6259 NPC476687
Remote Similarity 0.6259 NPC476689
Remote Similarity 0.6258 NPC271797
Remote Similarity 0.6258 NPC21174
Remote Similarity 0.6258 NPC204141
Remote Similarity 0.6257 NPC83381
Remote Similarity 0.625 NPC115049
Remote Similarity 0.625 NPC110126
Remote Similarity 0.6242 NPC473329
Remote Similarity 0.6242 NPC318086
Remote Similarity 0.6241 NPC164802
Remote Similarity 0.6241 NPC215519
Remote Similarity 0.6233 NPC473762
Remote Similarity 0.6226 NPC325903
Remote Similarity 0.6225 NPC469560
Remote Similarity 0.6225 NPC84911
Remote Similarity 0.6224 NPC192533
Remote Similarity 0.6218 NPC119677
Remote Similarity 0.6216 NPC179365
Remote Similarity 0.6211 NPC286427
Remote Similarity 0.6205 NPC474897
Remote Similarity 0.6196 NPC282339
Remote Similarity 0.6196 NPC469741
Remote Similarity 0.6196 NPC99632
Remote Similarity 0.6178 NPC477134
Remote Similarity 0.6178 NPC179787
Remote Similarity 0.6178 NPC201380
Remote Similarity 0.6173 NPC193410
Remote Similarity 0.6173 NPC36495
Remote Similarity 0.6173 NPC41257
Remote Similarity 0.6164 NPC209389
Remote Similarity 0.6159 NPC90723
Remote Similarity 0.6159 NPC261195
Remote Similarity 0.6159 NPC96102
Remote Similarity 0.6159 NPC29886
Remote Similarity 0.6154 NPC41174
Remote Similarity 0.6144 NPC316811
Remote Similarity 0.6139 NPC321911
Remote Similarity 0.6138 NPC245244
Remote Similarity 0.6138 NPC166424
Remote Similarity 0.6138 NPC146373
Remote Similarity 0.6136 NPC474695
Remote Similarity 0.6135 NPC248117
Remote Similarity 0.6135 NPC44773
Remote Similarity 0.6135 NPC215584
Remote Similarity 0.6118 NPC471312
Remote Similarity 0.6118 NPC150259
Remote Similarity 0.6118 NPC105127
Remote Similarity 0.6115 NPC63545
Remote Similarity 0.6115 NPC288838
Remote Similarity 0.6111 NPC477887
Remote Similarity 0.6111 NPC61013
Remote Similarity 0.6111 NPC46358
Remote Similarity 0.6111 NPC322040
Remote Similarity 0.6111 NPC216643
Remote Similarity 0.6107 NPC101165
Remote Similarity 0.6104 NPC284635
Remote Similarity 0.6101 NPC66936
Remote Similarity 0.6101 NPC40070
Remote Similarity 0.6099 NPC91958
Remote Similarity 0.6095 NPC329688
Remote Similarity 0.6095 NPC189812
Remote Similarity 0.6081 NPC329896
Remote Similarity 0.6081 NPC475105
Remote Similarity 0.6081 NPC475090
Remote Similarity 0.6078 NPC243162
Remote Similarity 0.6078 NPC169433

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  300.14
ALogP  0.39
MLogP  3.11
XLogP  4.764
HDA  2
HBD  1
Rotatable Bonds  7
TPSA  15.27
RO5 Violation  0