Drug Information

Drug ID:  NPD6891
Drug Name:  aganepag isopropyl
Molecular Formula:  C27H37NO4S
Canonical SMILES:  CCCCC[C@@H](c1ccc(cc1)N1[C@@H](CCCc2ccc(s2)C(=O)OC(C)C)CCC1=O)O
Standard InCHI:  InChI=1S/C27H37NO4S/c1-4-5-6-10-24(29)20-11-13-22(14-12-20)28-21(15-18-26(28)30)8-7-9-23-16-17-25(33-23)27(31)32-19(2)3/h11-14,16-17,19,21,24,29H,4-10,15,18H2,1-3H3/t21-,24-/m0/s1
Standard InCHIKey:  GKRBCKDGBDUAIQ-URXFXBBRSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6891

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 0.7143 NPC314098
Intermediate Similarity 0.701 NPC322621
Remote Similarity 0.6919 NPC474058
Remote Similarity 0.6915 NPC470971
Remote Similarity 0.6914 NPC242933
Remote Similarity 0.6911 NPC129624
Remote Similarity 0.6906 NPC314223
Remote Similarity 0.6857 NPC319645
Remote Similarity 0.6845 NPC313757
Remote Similarity 0.6822 NPC475609
Remote Similarity 0.6791 NPC472117
Remote Similarity 0.6753 NPC321211
Remote Similarity 0.672 NPC472106
Remote Similarity 0.6704 NPC308197
Remote Similarity 0.6702 NPC472120
Remote Similarity 0.6702 NPC472101
Remote Similarity 0.6701 NPC97584
Remote Similarity 0.6667 NPC99043
Remote Similarity 0.6667 NPC218594
Remote Similarity 0.6649 NPC315368
Remote Similarity 0.6649 NPC309531
Remote Similarity 0.6649 NPC472102
Remote Similarity 0.6647 NPC472244
Remote Similarity 0.6647 NPC470343
Remote Similarity 0.6629 NPC315051
Remote Similarity 0.6615 NPC186669
Remote Similarity 0.6612 NPC242000
Remote Similarity 0.661 NPC281104
Remote Similarity 0.66 NPC473815
Remote Similarity 0.6598 NPC470548
Remote Similarity 0.6593 NPC478039
Remote Similarity 0.6582 NPC475094
Remote Similarity 0.6555 NPC207971
Remote Similarity 0.6545 NPC470069
Remote Similarity 0.6545 NPC52059
Remote Similarity 0.6543 NPC123241
Remote Similarity 0.6543 NPC61013
Remote Similarity 0.6538 NPC232600
Remote Similarity 0.6536 NPC472243
Remote Similarity 0.6535 NPC5630
Remote Similarity 0.6526 NPC293458
Remote Similarity 0.651 NPC472115
Remote Similarity 0.651 NPC472114
Remote Similarity 0.6508 NPC63210
Remote Similarity 0.6508 NPC243673
Remote Similarity 0.6508 NPC310403
Remote Similarity 0.6508 NPC97380
Remote Similarity 0.6508 NPC148468
Remote Similarity 0.6508 NPC193410
Remote Similarity 0.6508 NPC36495
Remote Similarity 0.6508 NPC263709
Remote Similarity 0.6502 NPC203628
Remote Similarity 0.6498 NPC15384
Remote Similarity 0.6498 NPC244425
Remote Similarity 0.6497 NPC173295
Remote Similarity 0.6492 NPC189116
Remote Similarity 0.6489 NPC29285
Remote Similarity 0.6484 NPC314186
Remote Similarity 0.6474 NPC248117
Remote Similarity 0.6471 NPC26285
Remote Similarity 0.6456 NPC303214
Remote Similarity 0.6455 NPC153694
Remote Similarity 0.6455 NPC113946
Remote Similarity 0.6455 NPC211525
Remote Similarity 0.6453 NPC205946
Remote Similarity 0.6453 NPC45389
Remote Similarity 0.6445 NPC268077
Remote Similarity 0.6445 NPC87714
Remote Similarity 0.6443 NPC469915
Remote Similarity 0.6443 NPC472118
Remote Similarity 0.6441 NPC253476
Remote Similarity 0.644 NPC253667
Remote Similarity 0.644 NPC35510
Remote Similarity 0.644 NPC286871
Remote Similarity 0.6435 NPC471741
Remote Similarity 0.6432 NPC285192
Remote Similarity 0.6425 NPC287358
Remote Similarity 0.6422 NPC471197
Remote Similarity 0.6416 NPC473486
Remote Similarity 0.6416 NPC475316
Remote Similarity 0.6414 NPC6974
Remote Similarity 0.6411 NPC475489
Remote Similarity 0.6409 NPC43477
Remote Similarity 0.6396 NPC264482
Remote Similarity 0.6396 NPC203202
Remote Similarity 0.6394 NPC100863
Remote Similarity 0.6393 NPC471198
Remote Similarity 0.6392 NPC223595
Remote Similarity 0.6392 NPC167724
Remote Similarity 0.6392 NPC224970
Remote Similarity 0.639 NPC473004
Remote Similarity 0.6378 NPC214626
Remote Similarity 0.6378 NPC210415
Remote Similarity 0.6378 NPC298851
Remote Similarity 0.6378 NPC276993
Remote Similarity 0.6378 NPC139085
Remote Similarity 0.6378 NPC177261
Remote Similarity 0.6378 NPC293255
Remote Similarity 0.6378 NPC181138
Remote Similarity 0.6378 NPC21752
Remote Similarity 0.6378 NPC251212
Remote Similarity 0.6374 NPC472241
Remote Similarity 0.6373 NPC471124
Remote Similarity 0.6373 NPC22689
Remote Similarity 0.6373 NPC105055
Remote Similarity 0.6372 NPC470631
Remote Similarity 0.6372 NPC35390
Remote Similarity 0.6372 NPC473781
Remote Similarity 0.6368 NPC329833
Remote Similarity 0.6368 NPC302235
Remote Similarity 0.6359 NPC472242
Remote Similarity 0.6355 NPC207873
Remote Similarity 0.6355 NPC329731
Remote Similarity 0.6355 NPC100573
Remote Similarity 0.6354 NPC199737
Remote Similarity 0.6351 NPC1464
Remote Similarity 0.6349 NPC161827
Remote Similarity 0.6345 NPC13367
Remote Similarity 0.6343 NPC213969
Remote Similarity 0.6343 NPC165726
Remote Similarity 0.634 NPC279527
Remote Similarity 0.634 NPC214960
Remote Similarity 0.6335 NPC471122
Remote Similarity 0.6329 NPC243626
Remote Similarity 0.6328 NPC23908
Remote Similarity 0.6327 NPC355
Remote Similarity 0.6324 NPC316405
Remote Similarity 0.6322 NPC250476
Remote Similarity 0.6321 NPC41216
Remote Similarity 0.6318 NPC159963
Remote Similarity 0.6313 NPC293377
Remote Similarity 0.6313 NPC118099
Remote Similarity 0.6313 NPC79465
Remote Similarity 0.6313 NPC476102
Remote Similarity 0.6313 NPC475598
Remote Similarity 0.6313 NPC474787
Remote Similarity 0.6313 NPC273907
Remote Similarity 0.6313 NPC474811
Remote Similarity 0.6313 NPC84347
Remote Similarity 0.6313 NPC90194
Remote Similarity 0.6313 NPC49577
Remote Similarity 0.6313 NPC9687
Remote Similarity 0.6313 NPC474855
Remote Similarity 0.6313 NPC151706
Remote Similarity 0.6313 NPC76785
Remote Similarity 0.6313 NPC260045
Remote Similarity 0.6313 NPC475318
Remote Similarity 0.631 NPC144691
Remote Similarity 0.6308 NPC478075
Remote Similarity 0.6305 NPC282092
Remote Similarity 0.6302 NPC320064
Remote Similarity 0.6298 NPC472540
Remote Similarity 0.6298 NPC470787
Remote Similarity 0.6298 NPC472539
Remote Similarity 0.6295 NPC122886
Remote Similarity 0.6294 NPC96901
Remote Similarity 0.6293 NPC474059
Remote Similarity 0.6278 NPC148124
Remote Similarity 0.6275 NPC14994
Remote Similarity 0.6273 NPC126556
Remote Similarity 0.6271 NPC231382
Remote Similarity 0.6269 NPC176983
Remote Similarity 0.6269 NPC288305
Remote Similarity 0.6268 NPC302548
Remote Similarity 0.6268 NPC472542
Remote Similarity 0.6268 NPC472541
Remote Similarity 0.6262 NPC246140
Remote Similarity 0.6262 NPC22476
Remote Similarity 0.6262 NPC472287
Remote Similarity 0.6262 NPC472286
Remote Similarity 0.6262 NPC195787
Remote Similarity 0.6257 NPC150323
Remote Similarity 0.6256 NPC471652
Remote Similarity 0.6256 NPC182131
Remote Similarity 0.625 NPC478040
Remote Similarity 0.625 NPC59827
Remote Similarity 0.625 NPC150863
Remote Similarity 0.625 NPC122235
Remote Similarity 0.625 NPC471680
Remote Similarity 0.625 NPC184933
Remote Similarity 0.6244 NPC471648
Remote Similarity 0.6244 NPC295548
Remote Similarity 0.6244 NPC75498
Remote Similarity 0.6239 NPC248903
Remote Similarity 0.6238 NPC218733
Remote Similarity 0.6238 NPC477159
Remote Similarity 0.6238 NPC265642
Remote Similarity 0.6238 NPC132874
Remote Similarity 0.6238 NPC470317
Remote Similarity 0.6238 NPC71124
Remote Similarity 0.6238 NPC138615
Remote Similarity 0.6238 NPC311054
Remote Similarity 0.6238 NPC112752
Remote Similarity 0.6237 NPC139506
Remote Similarity 0.6237 NPC292143
Remote Similarity 0.6233 NPC99724
Remote Similarity 0.6232 NPC165538
Remote Similarity 0.6231 NPC475607
Remote Similarity 0.6231 NPC476441
Remote Similarity 0.6229 NPC65310

Drug Structure

External Identifiers

TTD   DIB012723
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  471.24
ALogP  -2.3185
MLogP  3.77
XLogP  6.817
HDA  5
HBD  1
Rotatable Bonds  17
TPSA  95.08
RO5 Violation  2