Drug Information

Drug ID:  NPD6514
Drug Name:  
Molecular Formula:  C26H27ClN2O3S2
Canonical SMILES:  OC(=O)CCSC(c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)SCCC(=O)N(C)C
Standard InCHI:  InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+
Standard InCHIKey:  AXUZQJFHDNNPFG-UXBLZVDNSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6514

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 0.7198 NPC116961
Intermediate Similarity 0.7175 NPC476464
Intermediate Similarity 0.7118 NPC315348
Intermediate Similarity 0.7118 NPC32002
Intermediate Similarity 0.7099 NPC122718
Intermediate Similarity 0.7011 NPC91895
Remote Similarity 0.6977 NPC238499
Remote Similarity 0.6937 NPC162689
Remote Similarity 0.6937 NPC54102
Remote Similarity 0.6914 NPC470440
Remote Similarity 0.6911 NPC470003
Remote Similarity 0.6901 NPC314102
Remote Similarity 0.6901 NPC251722
Remote Similarity 0.6875 NPC81561
Remote Similarity 0.6856 NPC255909
Remote Similarity 0.6852 NPC215519
Remote Similarity 0.6851 NPC477887
Remote Similarity 0.6825 NPC28848
Remote Similarity 0.6825 NPC14325
Remote Similarity 0.6813 NPC148140
Remote Similarity 0.6807 NPC476140
Remote Similarity 0.678 NPC478186
Remote Similarity 0.6768 NPC294693
Remote Similarity 0.6739 NPC194881
Remote Similarity 0.6724 NPC104483
Remote Similarity 0.6721 NPC477591
Remote Similarity 0.672 NPC469938
Remote Similarity 0.6703 NPC478182
Remote Similarity 0.6701 NPC129909
Remote Similarity 0.6686 NPC325599
Remote Similarity 0.6685 NPC281094
Remote Similarity 0.6667 NPC161861
Remote Similarity 0.6649 NPC248454
Remote Similarity 0.6648 NPC277157
Remote Similarity 0.663 NPC216713
Remote Similarity 0.6618 NPC182507
Remote Similarity 0.6615 NPC248462
Remote Similarity 0.6611 NPC187951
Remote Similarity 0.6609 NPC471312
Remote Similarity 0.6608 NPC475450
Remote Similarity 0.6593 NPC200214
Remote Similarity 0.6582 NPC311858
Remote Similarity 0.6571 NPC110602
Remote Similarity 0.6571 NPC75726
Remote Similarity 0.6571 NPC169433
Remote Similarity 0.6571 NPC31385
Remote Similarity 0.6557 NPC38736
Remote Similarity 0.6553 NPC214827
Remote Similarity 0.6553 NPC314930
Remote Similarity 0.6548 NPC472323
Remote Similarity 0.6541 NPC293487
Remote Similarity 0.6538 NPC470823
Remote Similarity 0.6536 NPC285731
Remote Similarity 0.6535 NPC272483
Remote Similarity 0.6535 NPC134657
Remote Similarity 0.6531 NPC133003
Remote Similarity 0.6528 NPC213468
Remote Similarity 0.6524 NPC21174
Remote Similarity 0.6524 NPC271797
Remote Similarity 0.6524 NPC271734
Remote Similarity 0.6519 NPC124005
Remote Similarity 0.6519 NPC37548
Remote Similarity 0.6517 NPC20144
Remote Similarity 0.6515 NPC61435
Remote Similarity 0.6515 NPC175474
Remote Similarity 0.6515 NPC103119
Remote Similarity 0.6513 NPC470205
Remote Similarity 0.6513 NPC163055
Remote Similarity 0.651 NPC288785
Remote Similarity 0.6503 NPC200743
Remote Similarity 0.6497 NPC59084
Remote Similarity 0.6497 NPC478077
Remote Similarity 0.6497 NPC94752
Remote Similarity 0.6497 NPC2949
Remote Similarity 0.6495 NPC91179
Remote Similarity 0.6495 NPC24864
Remote Similarity 0.6495 NPC15840
Remote Similarity 0.6494 NPC198988
Remote Similarity 0.6491 NPC473587
Remote Similarity 0.6486 NPC299594
Remote Similarity 0.6486 NPC129721
Remote Similarity 0.6484 NPC148592
Remote Similarity 0.6484 NPC33421
Remote Similarity 0.648 NPC242556
Remote Similarity 0.6477 NPC157583
Remote Similarity 0.6474 NPC313352
Remote Similarity 0.6474 NPC473930
Remote Similarity 0.6471 NPC192674
Remote Similarity 0.6464 NPC471957
Remote Similarity 0.6464 NPC21605
Remote Similarity 0.6461 NPC63157
Remote Similarity 0.6461 NPC473868
Remote Similarity 0.6459 NPC475024
Remote Similarity 0.6458 NPC329688
Remote Similarity 0.6458 NPC189812
Remote Similarity 0.6455 NPC56233
Remote Similarity 0.6455 NPC478183
Remote Similarity 0.6453 NPC475428
Remote Similarity 0.6452 NPC6436
Remote Similarity 0.6452 NPC474791
Remote Similarity 0.6444 NPC314372
Remote Similarity 0.6443 NPC219336
Remote Similarity 0.6443 NPC11126
Remote Similarity 0.6441 NPC88097
Remote Similarity 0.644 NPC6982
Remote Similarity 0.6436 NPC478184
Remote Similarity 0.6436 NPC8104
Remote Similarity 0.6433 NPC473762
Remote Similarity 0.6429 NPC243058
Remote Similarity 0.6429 NPC46358
Remote Similarity 0.6429 NPC143533
Remote Similarity 0.6416 NPC179365
Remote Similarity 0.6414 NPC141612
Remote Similarity 0.6414 NPC135601
Remote Similarity 0.6414 NPC17273
Remote Similarity 0.6413 NPC161108
Remote Similarity 0.6411 NPC323927
Remote Similarity 0.6409 NPC129042
Remote Similarity 0.64 NPC329858
Remote Similarity 0.6396 NPC228835
Remote Similarity 0.6396 NPC472119
Remote Similarity 0.6393 NPC40070
Remote Similarity 0.6392 NPC293472
Remote Similarity 0.6392 NPC15573
Remote Similarity 0.6392 NPC217372
Remote Similarity 0.6392 NPC64436
Remote Similarity 0.6392 NPC183662
Remote Similarity 0.6387 NPC32534
Remote Similarity 0.6387 NPC65080
Remote Similarity 0.6387 NPC194411
Remote Similarity 0.6383 NPC16667
Remote Similarity 0.6383 NPC478185
Remote Similarity 0.6381 NPC66699
Remote Similarity 0.6378 NPC192270
Remote Similarity 0.6378 NPC207726
Remote Similarity 0.6378 NPC470507
Remote Similarity 0.6378 NPC113626
Remote Similarity 0.6376 NPC253987
Remote Similarity 0.6376 NPC478141
Remote Similarity 0.6374 NPC470111
Remote Similarity 0.6374 NPC477974
Remote Similarity 0.6369 NPC88121
Remote Similarity 0.6368 NPC117244
Remote Similarity 0.6368 NPC473763
Remote Similarity 0.6368 NPC204303
Remote Similarity 0.6364 NPC325252
Remote Similarity 0.6359 NPC49196
Remote Similarity 0.6359 NPC81654
Remote Similarity 0.6359 NPC195461
Remote Similarity 0.6359 NPC79129
Remote Similarity 0.6359 NPC313985
Remote Similarity 0.6359 NPC249150
Remote Similarity 0.6355 NPC57994
Remote Similarity 0.6355 NPC289299
Remote Similarity 0.6354 NPC126492
Remote Similarity 0.6345 NPC472104
Remote Similarity 0.6344 NPC184476
Remote Similarity 0.6344 NPC285469
Remote Similarity 0.6344 NPC51054
Remote Similarity 0.6341 NPC50503
Remote Similarity 0.634 NPC84347
Remote Similarity 0.634 NPC24594
Remote Similarity 0.634 NPC472122
Remote Similarity 0.6338 NPC193370
Remote Similarity 0.6335 NPC63751
Remote Similarity 0.6335 NPC317430
Remote Similarity 0.6333 NPC477890
Remote Similarity 0.6333 NPC190296
Remote Similarity 0.6332 NPC90415
Remote Similarity 0.633 NPC322644
Remote Similarity 0.633 NPC81229
Remote Similarity 0.633 NPC255229
Remote Similarity 0.633 NPC473320
Remote Similarity 0.6328 NPC150259
Remote Similarity 0.6327 NPC314919
Remote Similarity 0.6324 NPC259644
Remote Similarity 0.6324 NPC469786
Remote Similarity 0.6324 NPC469763
Remote Similarity 0.6324 NPC469760
Remote Similarity 0.6324 NPC469765
Remote Similarity 0.6324 NPC73952
Remote Similarity 0.6324 NPC25008
Remote Similarity 0.6322 NPC256893
Remote Similarity 0.6321 NPC472123
Remote Similarity 0.6321 NPC477976
Remote Similarity 0.6318 NPC314333
Remote Similarity 0.6318 NPC324091
Remote Similarity 0.6318 NPC19170
Remote Similarity 0.6316 NPC250361
Remote Similarity 0.6313 NPC203635
Remote Similarity 0.6313 NPC21429
Remote Similarity 0.6313 NPC165495
Remote Similarity 0.6311 NPC313421
Remote Similarity 0.6308 NPC68354
Remote Similarity 0.6308 NPC326575
Remote Similarity 0.6304 NPC105818
Remote Similarity 0.6304 NPC24678
Remote Similarity 0.6291 NPC124636
Remote Similarity 0.629 NPC471458
Remote Similarity 0.629 NPC70922

Drug Structure

External Identifiers

TTD   DNC008918
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5281888
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  514.12
ALogP  1.9483
MLogP  3.44
XLogP  6.989
HDA  5
HBD  1
Rotatable Bonds  16
TPSA  121.1
RO5 Violation  2