Drug Information

Drug ID:  NPD5152
Drug Name:  
Molecular Formula:  C22H27N5O6S
Canonical SMILES:  OC(=O)[C@@H](NS(=O)(=O)c1ccccc1)CNC(=O)c1ccc(cc1)OCCNC1=NCCCN1
Standard InCHI:  InChI=1S/C22H27N5O6S/c28-20(26-15-19(21(29)30)27-34(31,32)18-5-2-1-3-6-18)16-7-9-17(10-8-16)33-14-13-25-22-23-11-4-12-24-22/h1-3,5-10,19,27H,4,11-15H2,(H,26,28)(H,29,30)(H2,23,24,25)/t19-/m0/s1
Standard InCHIKey:  XAHWDFRDQNVXQX-IBGZPJMESA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5152

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 0.8105 NPC235194
Intermediate Similarity 0.7292 NPC66490
Remote Similarity 0.6976 NPC240130
Remote Similarity 0.6976 NPC61332
Remote Similarity 0.6885 NPC238412
Remote Similarity 0.6875 NPC302715
Remote Similarity 0.6863 NPC315542
Remote Similarity 0.6832 NPC153554
Remote Similarity 0.6818 NPC274198
Remote Similarity 0.6818 NPC198254
Remote Similarity 0.6809 NPC17760
Remote Similarity 0.6796 NPC94862
Remote Similarity 0.6766 NPC196243
Remote Similarity 0.6741 NPC478007
Remote Similarity 0.6734 NPC276506
Remote Similarity 0.6731 NPC283207
Remote Similarity 0.672 NPC9373
Remote Similarity 0.6718 NPC469243
Remote Similarity 0.6701 NPC223207
Remote Similarity 0.6697 NPC478005
Remote Similarity 0.6697 NPC285192
Remote Similarity 0.6681 NPC478008
Remote Similarity 0.6667 NPC266425
Remote Similarity 0.6667 NPC254700
Remote Similarity 0.6667 NPC304074
Remote Similarity 0.6667 NPC471771
Remote Similarity 0.6667 NPC290755
Remote Similarity 0.6667 NPC313375
Remote Similarity 0.6667 NPC314725
Remote Similarity 0.6651 NPC257266
Remote Similarity 0.6649 NPC203424
Remote Similarity 0.6649 NPC206372
Remote Similarity 0.6634 NPC17698
Remote Similarity 0.6634 NPC473404
Remote Similarity 0.6633 NPC475544
Remote Similarity 0.6633 NPC473502
Remote Similarity 0.6621 NPC257728
Remote Similarity 0.6618 NPC119652
Remote Similarity 0.6618 NPC97526
Remote Similarity 0.6607 NPC471197
Remote Similarity 0.6605 NPC477551
Remote Similarity 0.6603 NPC102959
Remote Similarity 0.66 NPC280022
Remote Similarity 0.6591 NPC153365
Remote Similarity 0.6589 NPC477552
Remote Similarity 0.6589 NPC477550
Remote Similarity 0.6584 NPC475532
Remote Similarity 0.6582 NPC319320
Remote Similarity 0.6582 NPC287757
Remote Similarity 0.6578 NPC471198
Remote Similarity 0.6571 NPC60516
Remote Similarity 0.6552 NPC164608
Remote Similarity 0.6552 NPC165285
Remote Similarity 0.6538 NPC138083
Remote Similarity 0.6532 NPC277306
Remote Similarity 0.6532 NPC469442
Remote Similarity 0.6528 NPC473450
Remote Similarity 0.6526 NPC477632
Remote Similarity 0.6526 NPC477638
Remote Similarity 0.6513 NPC473580
Remote Similarity 0.6502 NPC306804
Remote Similarity 0.6502 NPC73280
Remote Similarity 0.65 NPC219350
Remote Similarity 0.65 NPC194699
Remote Similarity 0.6493 NPC174122
Remote Similarity 0.6493 NPC64140
Remote Similarity 0.6477 NPC324081
Remote Similarity 0.6476 NPC329731
Remote Similarity 0.6473 NPC25539
Remote Similarity 0.6471 NPC307682
Remote Similarity 0.6462 NPC473407
Remote Similarity 0.6462 NPC473378
Remote Similarity 0.6459 NPC299806
Remote Similarity 0.6445 NPC234069
Remote Similarity 0.6443 NPC214239
Remote Similarity 0.6436 NPC129486
Remote Similarity 0.6435 NPC477527
Remote Similarity 0.6432 NPC248601
Remote Similarity 0.6432 NPC470392
Remote Similarity 0.6429 NPC276120
Remote Similarity 0.6425 NPC32064
Remote Similarity 0.6419 NPC477639
Remote Similarity 0.6419 NPC108847
Remote Similarity 0.6417 NPC138365
Remote Similarity 0.6413 NPC197125
Remote Similarity 0.6409 NPC473422
Remote Similarity 0.6404 NPC196091
Remote Similarity 0.6404 NPC40234
Remote Similarity 0.6398 NPC4910
Remote Similarity 0.639 NPC476227
Remote Similarity 0.6385 NPC248822
Remote Similarity 0.6377 NPC269750
Remote Similarity 0.6377 NPC194671
Remote Similarity 0.6373 NPC89831
Remote Similarity 0.6372 NPC198401
Remote Similarity 0.6368 NPC472923
Remote Similarity 0.6364 NPC473460
Remote Similarity 0.6364 NPC29650
Remote Similarity 0.6364 NPC56635
Remote Similarity 0.6359 NPC50016
Remote Similarity 0.6355 NPC186617
Remote Similarity 0.6355 NPC315388
Remote Similarity 0.6349 NPC48202
Remote Similarity 0.6341 NPC248670
Remote Similarity 0.6341 NPC137627
Remote Similarity 0.6341 NPC273755
Remote Similarity 0.6338 NPC477636
Remote Similarity 0.6324 NPC473693
Remote Similarity 0.6324 NPC46009
Remote Similarity 0.6324 NPC471568
Remote Similarity 0.6323 NPC469444
Remote Similarity 0.6316 NPC244425
Remote Similarity 0.6316 NPC327005
Remote Similarity 0.6316 NPC15384
Remote Similarity 0.6311 NPC279871
Remote Similarity 0.6311 NPC159767
Remote Similarity 0.6311 NPC155506
Remote Similarity 0.6308 NPC477526
Remote Similarity 0.6306 NPC225400
Remote Similarity 0.6305 NPC107938
Remote Similarity 0.6305 NPC294516
Remote Similarity 0.6301 NPC242728
Remote Similarity 0.6296 NPC59827
Remote Similarity 0.6296 NPC184933
Remote Similarity 0.6289 NPC189908
Remote Similarity 0.6287 NPC158900
Remote Similarity 0.6286 NPC314659
Remote Similarity 0.628 NPC254053
Remote Similarity 0.6279 NPC477631
Remote Similarity 0.6278 NPC470786
Remote Similarity 0.6278 NPC16249
Remote Similarity 0.6278 NPC471155
Remote Similarity 0.6278 NPC472538
Remote Similarity 0.6275 NPC471651
Remote Similarity 0.6274 NPC149571
Remote Similarity 0.6256 NPC471050
Remote Similarity 0.6256 NPC61004
Remote Similarity 0.6256 NPC471048
Remote Similarity 0.6256 NPC471049
Remote Similarity 0.625 NPC314083
Remote Similarity 0.625 NPC270241
Remote Similarity 0.6244 NPC475204
Remote Similarity 0.6244 NPC475123
Remote Similarity 0.6239 NPC469445
Remote Similarity 0.6238 NPC197335
Remote Similarity 0.6238 NPC270301
Remote Similarity 0.6232 NPC328611
Remote Similarity 0.6232 NPC471165
Remote Similarity 0.623 NPC328137
Remote Similarity 0.623 NPC241086
Remote Similarity 0.623 NPC318028
Remote Similarity 0.623 NPC318984
Remote Similarity 0.623 NPC259800
Remote Similarity 0.623 NPC317741
Remote Similarity 0.623 NPC282087
Remote Similarity 0.6227 NPC476661
Remote Similarity 0.622 NPC182057
Remote Similarity 0.622 NPC475421
Remote Similarity 0.622 NPC131450
Remote Similarity 0.622 NPC147298
Remote Similarity 0.622 NPC45037
Remote Similarity 0.6216 NPC311753
Remote Similarity 0.6214 NPC230611
Remote Similarity 0.6212 NPC39431
Remote Similarity 0.6207 NPC189116
Remote Similarity 0.6207 NPC63931
Remote Similarity 0.6202 NPC8467
Remote Similarity 0.62 NPC471649
Remote Similarity 0.6199 NPC476662
Remote Similarity 0.6199 NPC214368
Remote Similarity 0.6195 NPC14390
Remote Similarity 0.6193 NPC149962
Remote Similarity 0.6193 NPC329295
Remote Similarity 0.6186 NPC314114
Remote Similarity 0.6186 NPC66777
Remote Similarity 0.6186 NPC469437
Remote Similarity 0.6186 NPC29531
Remote Similarity 0.6182 NPC123859
Remote Similarity 0.6179 NPC473562
Remote Similarity 0.6176 NPC299582
Remote Similarity 0.6175 NPC471825
Remote Similarity 0.6172 NPC315631
Remote Similarity 0.6172 NPC14849
Remote Similarity 0.6166 NPC204546
Remote Similarity 0.6166 NPC325857
Remote Similarity 0.6164 NPC144314
Remote Similarity 0.6162 NPC218323
Remote Similarity 0.6161 NPC121400
Remote Similarity 0.6161 NPC476321
Remote Similarity 0.6161 NPC246303
Remote Similarity 0.6161 NPC309692
Remote Similarity 0.6158 NPC196708
Remote Similarity 0.6154 NPC473402
Remote Similarity 0.6154 NPC311658
Remote Similarity 0.6154 NPC469443
Remote Similarity 0.6154 NPC16188
Remote Similarity 0.6154 NPC473354
Remote Similarity 0.6154 NPC26108
Remote Similarity 0.6147 NPC469815
Remote Similarity 0.6147 NPC469816

Drug Structure

External Identifiers

TTD   DIB015759
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9913429
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  489.17
ALogP  -3.046
MLogP  2.56
XLogP  2.155
HDA  10
HBD  5
Rotatable Bonds  14
TPSA  166.6
RO5 Violation  1