Drug Information

Drug ID:  NPD5755
Drug Name:  
Molecular Formula:  C23H34N2OS2
Canonical SMILES:  CN(CCCCCCCCSc1nc(ccc1C(=O)c1cccs1)C(C)C)C
Standard InCHI:  InChI=1S/C23H34N2OS2/c1-18(2)20-14-13-19(22(26)21-12-11-17-27-21)23(24-20)28-16-10-8-6-5-7-9-15-25(3)4/h11-14,17-18H,5-10,15-16H2,1-4H3
Standard InCHIKey:  HAGHKJDWBDSFKC-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5755

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 0.7151 NPC265100
Intermediate Similarity 0.7081 NPC83774
Intermediate Similarity 0.7033 NPC70949
Intermediate Similarity 0.7005 NPC73994
Intermediate Similarity 0.7005 NPC61011
Remote Similarity 0.6989 NPC70406
Remote Similarity 0.6985 NPC138562
Remote Similarity 0.6983 NPC80681
Remote Similarity 0.6979 NPC324091
Remote Similarity 0.6973 NPC469529
Remote Similarity 0.6961 NPC21174
Remote Similarity 0.6961 NPC271797
Remote Similarity 0.6949 NPC251391
Remote Similarity 0.6947 NPC133003
Remote Similarity 0.6935 NPC151635
Remote Similarity 0.6932 NPC313889
Remote Similarity 0.6927 NPC255909
Remote Similarity 0.6897 NPC467188
Remote Similarity 0.6895 NPC46895
Remote Similarity 0.6893 NPC217021
Remote Similarity 0.6893 NPC470679
Remote Similarity 0.6866 NPC88115
Remote Similarity 0.685 NPC106757
Remote Similarity 0.6839 NPC103119
Remote Similarity 0.6831 NPC115232
Remote Similarity 0.6828 NPC252572
Remote Similarity 0.6821 NPC58268
Remote Similarity 0.6821 NPC101130
Remote Similarity 0.6821 NPC114033
Remote Similarity 0.6821 NPC129412
Remote Similarity 0.6813 NPC242116
Remote Similarity 0.6813 NPC214106
Remote Similarity 0.6806 NPC477003
Remote Similarity 0.6802 NPC472116
Remote Similarity 0.6793 NPC114637
Remote Similarity 0.6789 NPC191415
Remote Similarity 0.678 NPC123906
Remote Similarity 0.6754 NPC159125
Remote Similarity 0.6742 NPC473878
Remote Similarity 0.6736 NPC135601
Remote Similarity 0.6736 NPC141612
Remote Similarity 0.6736 NPC17273
Remote Similarity 0.6723 NPC105811
Remote Similarity 0.6721 NPC194881
Remote Similarity 0.672 NPC234987
Remote Similarity 0.672 NPC284775
Remote Similarity 0.6717 NPC79356
Remote Similarity 0.6717 NPC102592
Remote Similarity 0.6701 NPC81802
Remote Similarity 0.6701 NPC472210
Remote Similarity 0.6701 NPC269886
Remote Similarity 0.6701 NPC247735
Remote Similarity 0.6701 NPC472295
Remote Similarity 0.6687 NPC476140
Remote Similarity 0.6684 NPC476460
Remote Similarity 0.6667 NPC161108
Remote Similarity 0.6667 NPC470680
Remote Similarity 0.6667 NPC100104
Remote Similarity 0.6648 NPC148592
Remote Similarity 0.6634 NPC98864
Remote Similarity 0.6633 NPC472293
Remote Similarity 0.6632 NPC258480
Remote Similarity 0.6632 NPC21429
Remote Similarity 0.6632 NPC285923
Remote Similarity 0.6631 NPC471943
Remote Similarity 0.6631 NPC91895
Remote Similarity 0.663 NPC209362
Remote Similarity 0.6629 NPC88121
Remote Similarity 0.6629 NPC478040
Remote Similarity 0.6618 NPC473239
Remote Similarity 0.6616 NPC304203
Remote Similarity 0.6615 NPC113626
Remote Similarity 0.6611 NPC472260
Remote Similarity 0.6609 NPC471574
Remote Similarity 0.6601 NPC143977
Remote Similarity 0.6591 NPC470822
Remote Similarity 0.659 NPC65408
Remote Similarity 0.6584 NPC121327
Remote Similarity 0.6569 NPC317701
Remote Similarity 0.6567 NPC248782
Remote Similarity 0.6566 NPC472292
Remote Similarity 0.6562 NPC164228
Remote Similarity 0.6562 NPC15840
Remote Similarity 0.6559 NPC42372
Remote Similarity 0.6548 NPC150863
Remote Similarity 0.6548 NPC268966
Remote Similarity 0.6545 NPC157583
Remote Similarity 0.6536 NPC100726
Remote Similarity 0.6535 NPC472297
Remote Similarity 0.6535 NPC472296
Remote Similarity 0.6533 NPC326422
Remote Similarity 0.6532 NPC200397
Remote Similarity 0.6532 NPC292434
Remote Similarity 0.6532 NPC14448
Remote Similarity 0.6532 NPC98156
Remote Similarity 0.6532 NPC138596
Remote Similarity 0.6532 NPC64661
Remote Similarity 0.6532 NPC167200
Remote Similarity 0.6532 NPC195704
Remote Similarity 0.6531 NPC23476
Remote Similarity 0.6531 NPC477415
Remote Similarity 0.6531 NPC474259
Remote Similarity 0.6527 NPC273714
Remote Similarity 0.6526 NPC293216
Remote Similarity 0.6522 NPC474492
Remote Similarity 0.6517 NPC272483
Remote Similarity 0.6513 NPC49051
Remote Similarity 0.6509 NPC471589
Remote Similarity 0.6497 NPC136002
Remote Similarity 0.6495 NPC470205
Remote Similarity 0.6495 NPC102755
Remote Similarity 0.6491 NPC130655
Remote Similarity 0.6488 NPC143325
Remote Similarity 0.6484 NPC200743
Remote Similarity 0.6484 NPC281094
Remote Similarity 0.6481 NPC476566
Remote Similarity 0.648 NPC66210
Remote Similarity 0.648 NPC469359
Remote Similarity 0.6477 NPC477042
Remote Similarity 0.6474 NPC161861
Remote Similarity 0.6471 NPC71132
Remote Similarity 0.6468 NPC128244
Remote Similarity 0.6467 NPC76982
Remote Similarity 0.6465 NPC472112
Remote Similarity 0.6458 NPC237188
Remote Similarity 0.6453 NPC81535
Remote Similarity 0.6453 NPC237414
Remote Similarity 0.6448 NPC229055
Remote Similarity 0.6436 NPC56233
Remote Similarity 0.6429 NPC476341
Remote Similarity 0.642 NPC104483
Remote Similarity 0.6418 NPC294693
Remote Similarity 0.6417 NPC478182
Remote Similarity 0.6414 NPC473666
Remote Similarity 0.6413 NPC74357
Remote Similarity 0.6412 NPC472245
Remote Similarity 0.6412 NPC314431
Remote Similarity 0.6412 NPC280807
Remote Similarity 0.641 NPC117027
Remote Similarity 0.6402 NPC470894
Remote Similarity 0.6402 NPC226143
Remote Similarity 0.64 NPC272458
Remote Similarity 0.6389 NPC478186
Remote Similarity 0.6384 NPC244087
Remote Similarity 0.6384 NPC74928
Remote Similarity 0.6384 NPC48171
Remote Similarity 0.6384 NPC12831
Remote Similarity 0.6384 NPC205604
Remote Similarity 0.6384 NPC59839
Remote Similarity 0.6384 NPC209281
Remote Similarity 0.6384 NPC169308
Remote Similarity 0.6384 NPC238499
Remote Similarity 0.6384 NPC97230
Remote Similarity 0.6384 NPC77582
Remote Similarity 0.6384 NPC286529
Remote Similarity 0.6384 NPC302717
Remote Similarity 0.6384 NPC3698
Remote Similarity 0.6384 NPC129753
Remote Similarity 0.6378 NPC213914
Remote Similarity 0.6373 NPC477004
Remote Similarity 0.6364 NPC238242
Remote Similarity 0.6364 NPC112373
Remote Similarity 0.6364 NPC161956
Remote Similarity 0.6364 NPC258531
Remote Similarity 0.6364 NPC472323
Remote Similarity 0.6359 NPC470677
Remote Similarity 0.6355 NPC167710
Remote Similarity 0.6345 NPC79062
Remote Similarity 0.6345 NPC472107
Remote Similarity 0.634 NPC248462
Remote Similarity 0.6339 NPC470823
Remote Similarity 0.6339 NPC216713
Remote Similarity 0.6337 NPC220151
Remote Similarity 0.6337 NPC19692
Remote Similarity 0.6335 NPC6982
Remote Similarity 0.6333 NPC470440
Remote Similarity 0.6333 NPC285731
Remote Similarity 0.6332 NPC63199
Remote Similarity 0.6332 NPC196251
Remote Similarity 0.6332 NPC102338
Remote Similarity 0.6332 NPC111602
Remote Similarity 0.6327 NPC143533
Remote Similarity 0.6324 NPC474916
Remote Similarity 0.6318 NPC216550
Remote Similarity 0.6318 NPC165538
Remote Similarity 0.6318 NPC472113
Remote Similarity 0.6316 NPC287895
Remote Similarity 0.6313 NPC320863
Remote Similarity 0.6313 NPC478077
Remote Similarity 0.6304 NPC200214
Remote Similarity 0.6303 NPC177684
Remote Similarity 0.6303 NPC291962
Remote Similarity 0.6302 NPC191310
Remote Similarity 0.6296 NPC233380
Remote Similarity 0.6294 NPC472119
Remote Similarity 0.6294 NPC151779
Remote Similarity 0.6292 NPC59084
Remote Similarity 0.6287 NPC267343
Remote Similarity 0.6287 NPC225622
Remote Similarity 0.6287 NPC221726

Drug Structure

External Identifiers

TTD   DNC014320
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   195609
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  418.21
ALogP  0.0033
MLogP  3.44
XLogP  6.6
HDA  3
HBD  0
Rotatable Bonds  17
TPSA  86.74
RO5 Violation  2