Drug Information

Drug ID:  NPD3716
Drug Name:  SDZ-280-636
Molecular Formula:  C19H32N4O11
Canonical SMILES:  OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=N[C@H](C(=N[C@@H](C(=N)O)CCC(=O)O)O)C)O)C)N=C(O)C
Standard InCHI:  InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8+,10+,11+,13+,14+,15+,19?/m0/s1
Standard InCHIKey:  BSOQXXWZTUDTEL-QAQREVAFSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3716

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 0.8261 NPC208537
Intermediate Similarity 0.8261 NPC270005
Intermediate Similarity 0.7816 NPC316807
Intermediate Similarity 0.7711 NPC223174
Intermediate Similarity 0.7711 NPC327753
Intermediate Similarity 0.7711 NPC327486
Intermediate Similarity 0.7553 NPC292345
Intermediate Similarity 0.7449 NPC330590
Intermediate Similarity 0.7426 NPC188453
Intermediate Similarity 0.7426 NPC42320
Intermediate Similarity 0.7419 NPC83839
Intermediate Similarity 0.7347 NPC470283
Intermediate Similarity 0.7308 NPC475918
Intermediate Similarity 0.7143 NPC318258
Intermediate Similarity 0.7143 NPC328646
Intermediate Similarity 0.7128 NPC476523
Intermediate Similarity 0.7128 NPC192025
Intermediate Similarity 0.7128 NPC253975
Intermediate Similarity 0.7128 NPC125253
Intermediate Similarity 0.7113 NPC477729
Intermediate Similarity 0.7021 NPC155670
Intermediate Similarity 0.7021 NPC95478
Intermediate Similarity 0.7021 NPC145748
Intermediate Similarity 0.701 NPC470284
Remote Similarity 0.6947 NPC227051
Remote Similarity 0.6941 NPC322801
Remote Similarity 0.6941 NPC291650
Remote Similarity 0.6941 NPC129100
Remote Similarity 0.6923 NPC314968
Remote Similarity 0.6923 NPC314772
Remote Similarity 0.6786 NPC259586
Remote Similarity 0.6735 NPC477060
Remote Similarity 0.6735 NPC123746
Remote Similarity 0.6735 NPC214376
Remote Similarity 0.6735 NPC314408
Remote Similarity 0.6735 NPC43850
Remote Similarity 0.6735 NPC314007
Remote Similarity 0.6726 NPC470621
Remote Similarity 0.6726 NPC222481
Remote Similarity 0.6702 NPC314466
Remote Similarity 0.6634 NPC475603
Remote Similarity 0.6634 NPC61894
Remote Similarity 0.6633 NPC313552
Remote Similarity 0.66 NPC195969
Remote Similarity 0.66 NPC176381
Remote Similarity 0.6566 NPC470282
Remote Similarity 0.6562 NPC263058
Remote Similarity 0.6556 NPC141325
Remote Similarity 0.6552 NPC477237
Remote Similarity 0.6526 NPC471420
Remote Similarity 0.6522 NPC476324
Remote Similarity 0.6522 NPC476130
Remote Similarity 0.6517 NPC476285
Remote Similarity 0.6517 NPC476291
Remote Similarity 0.6517 NPC478256
Remote Similarity 0.6496 NPC305261
Remote Similarity 0.6489 NPC473984
Remote Similarity 0.6484 NPC138435
Remote Similarity 0.6484 NPC476248
Remote Similarity 0.6465 NPC306838
Remote Similarity 0.6465 NPC477728
Remote Similarity 0.6458 NPC315969
Remote Similarity 0.6441 NPC477238
Remote Similarity 0.6421 NPC100204
Remote Similarity 0.6421 NPC70574
Remote Similarity 0.6421 NPC83248
Remote Similarity 0.6408 NPC315334
Remote Similarity 0.6404 NPC474299
Remote Similarity 0.6404 NPC473985
Remote Similarity 0.6404 NPC28348
Remote Similarity 0.6404 NPC193280
Remote Similarity 0.6404 NPC314273
Remote Similarity 0.6404 NPC474298
Remote Similarity 0.6404 NPC475808
Remote Similarity 0.6392 NPC165119
Remote Similarity 0.6383 NPC316242
Remote Similarity 0.6355 NPC315036
Remote Similarity 0.6333 NPC325750
Remote Similarity 0.6316 NPC315131
Remote Similarity 0.6316 NPC150557
Remote Similarity 0.6316 NPC478017
Remote Similarity 0.6316 NPC98750
Remote Similarity 0.6316 NPC315535
Remote Similarity 0.6306 NPC59589
Remote Similarity 0.6289 NPC271772
Remote Similarity 0.6289 NPC36927
Remote Similarity 0.6275 NPC159369
Remote Similarity 0.6275 NPC39290
Remote Similarity 0.6273 NPC92874
Remote Similarity 0.6273 NPC74035
Remote Similarity 0.6273 NPC62845
Remote Similarity 0.6273 NPC189854
Remote Similarity 0.6273 NPC322449
Remote Similarity 0.6273 NPC166242
Remote Similarity 0.625 NPC76881
Remote Similarity 0.625 NPC12040
Remote Similarity 0.6226 NPC160066
Remote Similarity 0.6216 NPC10897
Remote Similarity 0.6216 NPC201128
Remote Similarity 0.6216 NPC325900
Remote Similarity 0.6204 NPC56298
Remote Similarity 0.6204 NPC471628
Remote Similarity 0.6182 NPC239705
Remote Similarity 0.6182 NPC314413
Remote Similarity 0.6182 NPC221148
Remote Similarity 0.6182 NPC314398
Remote Similarity 0.6162 NPC320936
Remote Similarity 0.6154 NPC111567
Remote Similarity 0.6154 NPC473581
Remote Similarity 0.6154 NPC309898
Remote Similarity 0.6154 NPC15851
Remote Similarity 0.6154 NPC182632
Remote Similarity 0.6154 NPC282705
Remote Similarity 0.6154 NPC186840
Remote Similarity 0.6154 NPC263545
Remote Similarity 0.6154 NPC473604
Remote Similarity 0.6154 NPC473950
Remote Similarity 0.6154 NPC475125
Remote Similarity 0.6129 NPC43219
Remote Similarity 0.6111 NPC206601
Remote Similarity 0.6105 NPC472594
Remote Similarity 0.6092 NPC145627
Remote Similarity 0.6092 NPC327252
Remote Similarity 0.6091 NPC477198
Remote Similarity 0.6091 NPC227622
Remote Similarity 0.6064 NPC86064
Remote Similarity 0.6061 NPC477730
Remote Similarity 0.6058 NPC74672
Remote Similarity 0.6058 NPC209047
Remote Similarity 0.6058 NPC242503
Remote Similarity 0.6058 NPC43074
Remote Similarity 0.6058 NPC139782
Remote Similarity 0.6044 NPC250619
Remote Similarity 0.6044 NPC97736
Remote Similarity 0.6044 NPC50228
Remote Similarity 0.6038 NPC256570
Remote Similarity 0.6038 NPC156782
Remote Similarity 0.6038 NPC54961
Remote Similarity 0.6038 NPC157353
Remote Similarity 0.6038 NPC35269
Remote Similarity 0.6038 NPC70323
Remote Similarity 0.6038 NPC282088
Remote Similarity 0.6038 NPC3568
Remote Similarity 0.6038 NPC192066
Remote Similarity 0.6038 NPC17290
Remote Similarity 0.6038 NPC262312
Remote Similarity 0.6038 NPC23454
Remote Similarity 0.6038 NPC158445
Remote Similarity 0.6022 NPC55274
Remote Similarity 0.6022 NPC474403
Remote Similarity 0.6017 NPC313813
Remote Similarity 0.6 NPC121479
Remote Similarity 0.6 NPC57436
Remote Similarity 0.5984 NPC94319
Remote Similarity 0.5983 NPC471202
Remote Similarity 0.5983 NPC63191
Remote Similarity 0.5978 NPC241265
Remote Similarity 0.5978 NPC211428
Remote Similarity 0.5978 NPC285003
Remote Similarity 0.593 NPC321536
Remote Similarity 0.5926 NPC189629
Remote Similarity 0.5926 NPC8098
Remote Similarity 0.5926 NPC313821
Remote Similarity 0.5926 NPC197294
Remote Similarity 0.5926 NPC183449
Remote Similarity 0.5926 NPC45313
Remote Similarity 0.5909 NPC271207
Remote Similarity 0.5909 NPC225978
Remote Similarity 0.5909 NPC206711
Remote Similarity 0.5909 NPC255175
Remote Similarity 0.5895 NPC472595
Remote Similarity 0.5891 NPC318142
Remote Similarity 0.5877 NPC137453
Remote Similarity 0.5876 NPC37681
Remote Similarity 0.587 NPC126779
Remote Similarity 0.5862 NPC143722
Remote Similarity 0.5859 NPC475472
Remote Similarity 0.5851 NPC184550
Remote Similarity 0.5851 NPC185419
Remote Similarity 0.5843 NPC325773
Remote Similarity 0.5833 NPC322573
Remote Similarity 0.5818 NPC474952
Remote Similarity 0.5818 NPC475440
Remote Similarity 0.5816 NPC474833
Remote Similarity 0.5814 NPC73829
Remote Similarity 0.5814 NPC119794
Remote Similarity 0.5789 NPC206823
Remote Similarity 0.5789 NPC308096
Remote Similarity 0.5789 NPC291228
Remote Similarity 0.5789 NPC163812
Remote Similarity 0.5789 NPC39266
Remote Similarity 0.5789 NPC225748
Remote Similarity 0.5789 NPC169085
Remote Similarity 0.5789 NPC9763
Remote Similarity 0.5781 NPC313657
Remote Similarity 0.5778 NPC41429
Remote Similarity 0.5769 NPC477072
Remote Similarity 0.5769 NPC76999
Remote Similarity 0.5761 NPC32148
Remote Similarity 0.5761 NPC195165

Drug Structure

External Identifiers

TTD   DIB005321
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  492.21
ALogP  -3.0372
MLogP  1.9
XLogP  -2.227
HDA  15
HBD  9
Rotatable Bonds  23
TPSA  258.3
RO5 Violation  3