Drug Information

Drug ID:  NPD5840
Drug Name:  DW-2282
Molecular Formula:  C24H22N4O4S
Canonical SMILES:  Nc1ccc(cc1)C(=O)N1CCc2c1ccc(c2)S(=O)(=O)N1C[C@@H](N=C1O)c1ccccc1
Standard InCHI:  InChI=1S/C24H22N4O4S/c25-19-8-6-17(7-9-19)23(29)27-13-12-18-14-20(10-11-22(18)27)33(31,32)28-15-21(26-24(28)30)16-4-2-1-3-5-16/h1-11,14,21H,12-13,15,25H2,(H,26,30)/t21-/m1/s1
Standard InCHIKey:  YZBUIQWOLSBWEX-OAQYLSRUSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5840

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 0.7305 NPC471164
Intermediate Similarity 0.7134 NPC194857
Intermediate Similarity 0.7134 NPC32858
Intermediate Similarity 0.7045 NPC295021
Remote Similarity 0.6845 NPC162417
Remote Similarity 0.6845 NPC316104
Remote Similarity 0.6842 NPC207554
Remote Similarity 0.6821 NPC478040
Remote Similarity 0.6805 NPC300299
Remote Similarity 0.6802 NPC2823
Remote Similarity 0.6796 NPC154478
Remote Similarity 0.6784 NPC469560
Remote Similarity 0.6784 NPC83214
Remote Similarity 0.6778 NPC84317
Remote Similarity 0.6726 NPC207428
Remote Similarity 0.672 NPC14849
Remote Similarity 0.6702 NPC328611
Remote Similarity 0.6686 NPC136002
Remote Similarity 0.6684 NPC182057
Remote Similarity 0.6684 NPC131450
Remote Similarity 0.6684 NPC147298
Remote Similarity 0.6633 NPC470787
Remote Similarity 0.6633 NPC472539
Remote Similarity 0.6633 NPC472540
Remote Similarity 0.6611 NPC117032
Remote Similarity 0.6609 NPC471574
Remote Similarity 0.6605 NPC226143
Remote Similarity 0.66 NPC472542
Remote Similarity 0.66 NPC472541
Remote Similarity 0.6548 NPC209389
Remote Similarity 0.6546 NPC21429
Remote Similarity 0.6535 NPC106118
Remote Similarity 0.6527 NPC322433
Remote Similarity 0.6526 NPC248862
Remote Similarity 0.6522 NPC276085
Remote Similarity 0.6517 NPC471199
Remote Similarity 0.6517 NPC324445
Remote Similarity 0.6514 NPC470301
Remote Similarity 0.651 NPC474041
Remote Similarity 0.6509 NPC472245
Remote Similarity 0.6505 NPC113056
Remote Similarity 0.6505 NPC138293
Remote Similarity 0.6505 NPC225400
Remote Similarity 0.6495 NPC470205
Remote Similarity 0.6474 NPC242269
Remote Similarity 0.6473 NPC472538
Remote Similarity 0.6473 NPC470786
Remote Similarity 0.6473 NPC471155
Remote Similarity 0.6471 NPC471130
Remote Similarity 0.6467 NPC104345
Remote Similarity 0.6467 NPC222029
Remote Similarity 0.6452 NPC88970
Remote Similarity 0.645 NPC150863
Remote Similarity 0.6444 NPC300596
Remote Similarity 0.6444 NPC237649
Remote Similarity 0.6442 NPC270241
Remote Similarity 0.6429 NPC133003
Remote Similarity 0.6425 NPC475761
Remote Similarity 0.6421 NPC355
Remote Similarity 0.6417 NPC189116
Remote Similarity 0.6406 NPC475607
Remote Similarity 0.6404 NPC470822
Remote Similarity 0.6382 NPC471196
Remote Similarity 0.6382 NPC471195
Remote Similarity 0.6374 NPC66936
Remote Similarity 0.6373 NPC474081
Remote Similarity 0.6364 NPC285192
Remote Similarity 0.6354 NPC475594
Remote Similarity 0.6347 NPC254698
Remote Similarity 0.6346 NPC471191
Remote Similarity 0.6343 NPC122553
Remote Similarity 0.634 NPC475094
Remote Similarity 0.6329 NPC295548
Remote Similarity 0.6325 NPC257490
Remote Similarity 0.6319 NPC473329
Remote Similarity 0.6316 NPC280807
Remote Similarity 0.6316 NPC187231
Remote Similarity 0.6316 NPC314431
Remote Similarity 0.6286 NPC471123
Remote Similarity 0.6274 NPC72956
Remote Similarity 0.6272 NPC472244
Remote Similarity 0.6272 NPC470343
Remote Similarity 0.6271 NPC130251
Remote Similarity 0.6271 NPC315051
Remote Similarity 0.6269 NPC470548
Remote Similarity 0.6269 NPC469529
Remote Similarity 0.6269 NPC276430
Remote Similarity 0.6244 NPC6865
Remote Similarity 0.6244 NPC153980
Remote Similarity 0.6236 NPC301760
Remote Similarity 0.6231 NPC17273
Remote Similarity 0.6231 NPC135601
Remote Similarity 0.6231 NPC141612
Remote Similarity 0.6224 NPC88110
Remote Similarity 0.6219 NPC324091
Remote Similarity 0.6219 NPC128582
Remote Similarity 0.6218 NPC161861
Remote Similarity 0.6213 NPC192533
Remote Similarity 0.6211 NPC181390
Remote Similarity 0.6205 NPC177684
Remote Similarity 0.6205 NPC291962
Remote Similarity 0.6198 NPC472118
Remote Similarity 0.619 NPC268534
Remote Similarity 0.6188 NPC313850
Remote Similarity 0.618 NPC472243
Remote Similarity 0.6178 NPC214960
Remote Similarity 0.6178 NPC279527
Remote Similarity 0.6175 NPC248601
Remote Similarity 0.617 NPC36495
Remote Similarity 0.6168 NPC258531
Remote Similarity 0.6168 NPC179605
Remote Similarity 0.6168 NPC279385
Remote Similarity 0.6168 NPC161956
Remote Similarity 0.6168 NPC471194
Remote Similarity 0.6168 NPC112373
Remote Similarity 0.6168 NPC471193
Remote Similarity 0.6163 NPC328590
Remote Similarity 0.6162 NPC470317
Remote Similarity 0.6158 NPC328270
Remote Similarity 0.6157 NPC471192
Remote Similarity 0.6154 NPC478039
Remote Similarity 0.6149 NPC40364
Remote Similarity 0.6146 NPC475248
Remote Similarity 0.6146 NPC63047
Remote Similarity 0.6142 NPC91179
Remote Similarity 0.614 NPC471741
Remote Similarity 0.6138 NPC68650
Remote Similarity 0.6135 NPC57051
Remote Similarity 0.6131 NPC103292
Remote Similarity 0.6129 NPC471197
Remote Similarity 0.612 NPC254798
Remote Similarity 0.6119 NPC473815
Remote Similarity 0.6114 NPC471943
Remote Similarity 0.6111 NPC472241
Remote Similarity 0.6105 NPC469741
Remote Similarity 0.6101 NPC471198
Remote Similarity 0.61 NPC307396
Remote Similarity 0.61 NPC99939
Remote Similarity 0.61 NPC308931
Remote Similarity 0.6099 NPC472242
Remote Similarity 0.6098 NPC198401
Remote Similarity 0.6089 NPC473666
Remote Similarity 0.6077 NPC471944
Remote Similarity 0.6061 NPC286994
Remote Similarity 0.6061 NPC288232
Remote Similarity 0.6059 NPC313293
Remote Similarity 0.6056 NPC22082
Remote Similarity 0.6056 NPC186284
Remote Similarity 0.6053 NPC474058
Remote Similarity 0.6053 NPC472102
Remote Similarity 0.6053 NPC309531
Remote Similarity 0.6044 NPC314186
Remote Similarity 0.6036 NPC476817
Remote Similarity 0.6032 NPC123241
Remote Similarity 0.6032 NPC61013
Remote Similarity 0.6029 NPC476460
Remote Similarity 0.6022 NPC314223
Remote Similarity 0.6021 NPC476231
Remote Similarity 0.6019 NPC317701
Remote Similarity 0.6 NPC242933
Remote Similarity 0.6 NPC39818
Remote Similarity 0.6 NPC109787
Remote Similarity 0.6 NPC193410
Remote Similarity 0.6 NPC473003
Remote Similarity 0.6 NPC318183
Remote Similarity 0.6 NPC292265
Remote Similarity 0.599 NPC471743
Remote Similarity 0.5989 NPC469537
Remote Similarity 0.5982 NPC244425
Remote Similarity 0.5982 NPC15384
Remote Similarity 0.5978 NPC287358
Remote Similarity 0.5977 NPC473322
Remote Similarity 0.597 NPC477003
Remote Similarity 0.5969 NPC248117
Remote Similarity 0.5969 NPC225319
Remote Similarity 0.5947 NPC113946
Remote Similarity 0.5947 NPC76982
Remote Similarity 0.5941 NPC475915
Remote Similarity 0.5938 NPC472121
Remote Similarity 0.5938 NPC194881
Remote Similarity 0.5938 NPC282339
Remote Similarity 0.5938 NPC293458
Remote Similarity 0.5938 NPC99632
Remote Similarity 0.5936 NPC154602
Remote Similarity 0.593 NPC11126
Remote Similarity 0.592 NPC476950
Remote Similarity 0.592 NPC117027
Remote Similarity 0.5916 NPC471122
Remote Similarity 0.5909 NPC126458
Remote Similarity 0.5907 NPC21174
Remote Similarity 0.5907 NPC271797
Remote Similarity 0.5904 NPC285381
Remote Similarity 0.5904 NPC473002
Remote Similarity 0.59 NPC475685
Remote Similarity 0.5891 NPC228835
Remote Similarity 0.5891 NPC471742
Remote Similarity 0.5888 NPC177261
Remote Similarity 0.5882 NPC27833
Remote Similarity 0.5882 NPC17059
Remote Similarity 0.5879 NPC316202

Drug Structure

External Identifiers

TTD   DIB008832
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  462.14
ALogP  -1.7681
MLogP  3.11
XLogP  6.126
HDA  8
HBD  2
Rotatable Bonds  7
TPSA  124.68
RO5 Violation  1