Drug Information

Drug ID:  NPD2887
Drug Name:  
Molecular Formula:  C18H19N3O5
Canonical SMILES:  OC(=O)[C@H](Cc1ccc(cc1)N(=O)=O)NCN=C(Cc1ccccc1)O
Standard InCHI:  InChI=1S/C18H19N3O5/c22-17(11-13-4-2-1-3-5-13)20-12-19-16(18(23)24)10-14-6-8-15(9-7-14)21(25)26/h1-9,16,19H,10-12H2,(H,20,22)(H,23,24)/t16-/m0/s1
Standard InCHIKey:  MALANEHOOMRDSZ-INIZCTEOSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2887

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 0.777 NPC287358
Intermediate Similarity 0.7569 NPC477937
Intermediate Similarity 0.7556 NPC319579
Intermediate Similarity 0.7317 NPC189116
Intermediate Similarity 0.7194 NPC474584
Intermediate Similarity 0.7122 NPC329011
Intermediate Similarity 0.7117 NPC63370
Intermediate Similarity 0.7117 NPC36836
Intermediate Similarity 0.7089 NPC472242
Intermediate Similarity 0.7078 NPC132636
Intermediate Similarity 0.7059 NPC67043
Intermediate Similarity 0.7059 NPC314835
Intermediate Similarity 0.7037 NPC164859
Intermediate Similarity 0.7027 NPC474926
Intermediate Similarity 0.7007 NPC35996
Intermediate Similarity 0.7007 NPC327481
Remote Similarity 0.6986 NPC71684
Remote Similarity 0.698 NPC322433
Remote Similarity 0.6954 NPC325651
Remote Similarity 0.6943 NPC43477
Remote Similarity 0.6923 NPC197470
Remote Similarity 0.6919 NPC248862
Remote Similarity 0.6918 NPC314114
Remote Similarity 0.6899 NPC472241
Remote Similarity 0.6894 NPC254798
Remote Similarity 0.6883 NPC474473
Remote Similarity 0.6867 NPC314278
Remote Similarity 0.6821 NPC72473
Remote Similarity 0.6821 NPC58827
Remote Similarity 0.6821 NPC328611
Remote Similarity 0.6821 NPC307437
Remote Similarity 0.6795 NPC159589
Remote Similarity 0.6788 NPC469903
Remote Similarity 0.6743 NPC14849
Remote Similarity 0.6733 NPC317758
Remote Similarity 0.6732 NPC314431
Remote Similarity 0.673 NPC316202
Remote Similarity 0.6728 NPC259678
Remote Similarity 0.6728 NPC478039
Remote Similarity 0.6708 NPC190945
Remote Similarity 0.6705 NPC182057
Remote Similarity 0.6705 NPC147298
Remote Similarity 0.6705 NPC131450
Remote Similarity 0.6691 NPC12730
Remote Similarity 0.6691 NPC476198
Remote Similarity 0.6689 NPC4974
Remote Similarity 0.6689 NPC205946
Remote Similarity 0.6689 NPC47667
Remote Similarity 0.6686 NPC68650
Remote Similarity 0.6667 NPC10781
Remote Similarity 0.6667 NPC293628
Remote Similarity 0.6667 NPC314992
Remote Similarity 0.6667 NPC472243
Remote Similarity 0.6667 NPC122493
Remote Similarity 0.6646 NPC300596
Remote Similarity 0.6646 NPC237649
Remote Similarity 0.6646 NPC159722
Remote Similarity 0.6645 NPC476687
Remote Similarity 0.6645 NPC476689
Remote Similarity 0.6645 NPC476685
Remote Similarity 0.6645 NPC326966
Remote Similarity 0.6627 NPC469902
Remote Similarity 0.6604 NPC48202
Remote Similarity 0.6599 NPC470545
Remote Similarity 0.6564 NPC311658
Remote Similarity 0.6561 NPC253476
Remote Similarity 0.6558 NPC111428
Remote Similarity 0.6554 NPC15573
Remote Similarity 0.6554 NPC217372
Remote Similarity 0.6554 NPC470546
Remote Similarity 0.6554 NPC183662
Remote Similarity 0.6544 NPC324569
Remote Similarity 0.6543 NPC314287
Remote Similarity 0.6531 NPC470544
Remote Similarity 0.6531 NPC2265
Remote Similarity 0.6529 NPC469243
Remote Similarity 0.6522 NPC468984
Remote Similarity 0.6517 NPC219336
Remote Similarity 0.6517 NPC283219
Remote Similarity 0.6507 NPC205652
Remote Similarity 0.6507 NPC33742
Remote Similarity 0.6506 NPC300443
Remote Similarity 0.65 NPC319645
Remote Similarity 0.6496 NPC322598
Remote Similarity 0.6494 NPC210950
Remote Similarity 0.6494 NPC199738
Remote Similarity 0.649 NPC27581
Remote Similarity 0.6486 NPC169328
Remote Similarity 0.6485 NPC13470
Remote Similarity 0.6471 NPC153694
Remote Similarity 0.6471 NPC24617
Remote Similarity 0.6471 NPC211525
Remote Similarity 0.6471 NPC101719
Remote Similarity 0.6467 NPC150323
Remote Similarity 0.6457 NPC198254
Remote Similarity 0.6457 NPC274198
Remote Similarity 0.6453 NPC191863
Remote Similarity 0.6453 NPC133470
Remote Similarity 0.6453 NPC289776
Remote Similarity 0.6453 NPC472121
Remote Similarity 0.6452 NPC473322
Remote Similarity 0.6452 NPC311753
Remote Similarity 0.6444 NPC476483
Remote Similarity 0.6443 NPC310467
Remote Similarity 0.6438 NPC35850
Remote Similarity 0.6438 NPC276949
Remote Similarity 0.6433 NPC63210
Remote Similarity 0.6433 NPC310403
Remote Similarity 0.6433 NPC263709
Remote Similarity 0.6433 NPC475544
Remote Similarity 0.6433 NPC114806
Remote Similarity 0.6433 NPC243673
Remote Similarity 0.6433 NPC148468
Remote Similarity 0.6433 NPC97380
Remote Similarity 0.6433 NPC246913
Remote Similarity 0.6432 NPC276430
Remote Similarity 0.6429 NPC307396
Remote Similarity 0.6429 NPC471317
Remote Similarity 0.6425 NPC126709
Remote Similarity 0.6425 NPC248041
Remote Similarity 0.6419 NPC147957
Remote Similarity 0.6416 NPC223207
Remote Similarity 0.6412 NPC324850
Remote Similarity 0.6405 NPC222466
Remote Similarity 0.6402 NPC314186
Remote Similarity 0.64 NPC469904
Remote Similarity 0.6395 NPC470550
Remote Similarity 0.6392 NPC244866
Remote Similarity 0.6379 NPC304074
Remote Similarity 0.6379 NPC471771
Remote Similarity 0.6379 NPC290755
Remote Similarity 0.6375 NPC127741
Remote Similarity 0.6369 NPC314098
Remote Similarity 0.6364 NPC276506
Remote Similarity 0.6358 NPC242933
Remote Similarity 0.6358 NPC476231
Remote Similarity 0.6353 NPC473297
Remote Similarity 0.6348 NPC149155
Remote Similarity 0.6348 NPC203468
Remote Similarity 0.6348 NPC110500
Remote Similarity 0.6343 NPC278887
Remote Similarity 0.6337 NPC473003
Remote Similarity 0.6333 NPC229353
Remote Similarity 0.6331 NPC473002
Remote Similarity 0.6328 NPC355
Remote Similarity 0.6324 NPC321708
Remote Similarity 0.6322 NPC138293
Remote Similarity 0.6322 NPC113056
Remote Similarity 0.6319 NPC161069
Remote Similarity 0.6313 NPC196243
Remote Similarity 0.6313 NPC267885
Remote Similarity 0.6312 NPC178681
Remote Similarity 0.6306 NPC280807
Remote Similarity 0.6306 NPC472245
Remote Similarity 0.6304 NPC235684
Remote Similarity 0.6304 NPC311242
Remote Similarity 0.6303 NPC472103
Remote Similarity 0.6302 NPC472329
Remote Similarity 0.6302 NPC472330
Remote Similarity 0.6298 NPC469896
Remote Similarity 0.6296 NPC181527
Remote Similarity 0.6294 NPC473580
Remote Similarity 0.6292 NPC285622
Remote Similarity 0.6286 NPC52059
Remote Similarity 0.6286 NPC470069
Remote Similarity 0.6278 NPC84827
Remote Similarity 0.6278 NPC145885
Remote Similarity 0.6278 NPC14113
Remote Similarity 0.6273 NPC43755
Remote Similarity 0.6272 NPC314223
Remote Similarity 0.6266 NPC255447
Remote Similarity 0.6257 NPC469938
Remote Similarity 0.6257 NPC161827
Remote Similarity 0.6256 NPC225400
Remote Similarity 0.625 NPC478016
Remote Similarity 0.625 NPC267237
Remote Similarity 0.625 NPC478015
Remote Similarity 0.625 NPC45777
Remote Similarity 0.625 NPC190663
Remote Similarity 0.625 NPC477061
Remote Similarity 0.625 NPC478014
Remote Similarity 0.625 NPC130931
Remote Similarity 0.6243 NPC36495
Remote Similarity 0.6243 NPC154478
Remote Similarity 0.6243 NPC213468
Remote Similarity 0.6242 NPC150863
Remote Similarity 0.6242 NPC209509
Remote Similarity 0.6235 NPC122553
Remote Similarity 0.6225 NPC237420
Remote Similarity 0.6225 NPC220698
Remote Similarity 0.6224 NPC470786
Remote Similarity 0.6224 NPC471155
Remote Similarity 0.6224 NPC472538
Remote Similarity 0.6222 NPC172128
Remote Similarity 0.6222 NPC258627
Remote Similarity 0.6221 NPC84317
Remote Similarity 0.6211 NPC173295
Remote Similarity 0.6209 NPC153554
Remote Similarity 0.6203 NPC194562
Remote Similarity 0.62 NPC315276

Drug Structure

External Identifiers

TTD   DIB003746
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   188218
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  357.13
ALogP  -1.2463
MLogP  2.56
XLogP  5.044
HDA  5
HBD  3
Rotatable Bonds  12
TPSA  125.06
RO5 Violation  1