Drug Information

Drug ID:  NPD5982
Drug Name:  melphalan flufenamide
Molecular Formula:  C24H30Cl2FN3O3
Canonical SMILES:  ClCCN(c1ccc(cc1)C[C@@H](C(=N[C@H](C(=O)OCC)Cc1ccc(cc1)F)O)N)CCCl
Standard InCHI:  InChI=1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/t21-,22-/m0/s1
Standard InCHIKey:  YQZNKYXGZSVEHI-VXKWHMMOSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5982

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 0.7987 NPC287358
Intermediate Similarity 0.7286 NPC319579
Intermediate Similarity 0.7037 NPC478039
Intermediate Similarity 0.7034 NPC197470
Intermediate Similarity 0.7 NPC35996
Intermediate Similarity 0.7 NPC189116
Remote Similarity 0.6948 NPC314431
Remote Similarity 0.6944 NPC474584
Remote Similarity 0.6914 NPC314186
Remote Similarity 0.6908 NPC474926
Remote Similarity 0.6894 NPC472241
Remote Similarity 0.6879 NPC327481
Remote Similarity 0.6875 NPC472243
Remote Similarity 0.6867 NPC314223
Remote Similarity 0.6863 NPC477937
Remote Similarity 0.6824 NPC169328
Remote Similarity 0.6813 NPC319645
Remote Similarity 0.6797 NPC4974
Remote Similarity 0.6786 NPC164859
Remote Similarity 0.6779 NPC310467
Remote Similarity 0.6768 NPC472242
Remote Similarity 0.6759 NPC329011
Remote Similarity 0.6755 NPC71684
Remote Similarity 0.6731 NPC472245
Remote Similarity 0.6706 NPC63370
Remote Similarity 0.6706 NPC36836
Remote Similarity 0.6689 NPC316582
Remote Similarity 0.6686 NPC68650
Remote Similarity 0.6667 NPC150863
Remote Similarity 0.6667 NPC314992
Remote Similarity 0.6667 NPC469427
Remote Similarity 0.6667 NPC469896
Remote Similarity 0.6667 NPC285622
Remote Similarity 0.6667 NPC469426
Remote Similarity 0.6647 NPC473297
Remote Similarity 0.6646 NPC132636
Remote Similarity 0.6645 NPC322433
Remote Similarity 0.6628 NPC36495
Remote Similarity 0.6626 NPC43477
Remote Similarity 0.6626 NPC161069
Remote Similarity 0.6623 NPC226143
Remote Similarity 0.6615 NPC476874
Remote Similarity 0.6611 NPC219336
Remote Similarity 0.6603 NPC72473
Remote Similarity 0.6603 NPC58827
Remote Similarity 0.6603 NPC307437
Remote Similarity 0.6595 NPC175474
Remote Similarity 0.6592 NPC267885
Remote Similarity 0.659 NPC474058
Remote Similarity 0.6587 NPC254798
Remote Similarity 0.6582 NPC314098
Remote Similarity 0.6581 NPC470343
Remote Similarity 0.6581 NPC472244
Remote Similarity 0.6579 NPC477061
Remote Similarity 0.6579 NPC45777
Remote Similarity 0.6576 NPC235684
Remote Similarity 0.6573 NPC67043
Remote Similarity 0.6571 NPC12730
Remote Similarity 0.657 NPC153694
Remote Similarity 0.657 NPC61013
Remote Similarity 0.657 NPC123241
Remote Similarity 0.657 NPC104345
Remote Similarity 0.657 NPC211525
Remote Similarity 0.6562 NPC253476
Remote Similarity 0.6556 NPC15573
Remote Similarity 0.6556 NPC217372
Remote Similarity 0.6556 NPC183662
Remote Similarity 0.6556 NPC228515
Remote Similarity 0.6556 NPC237420
Remote Similarity 0.6556 NPC14849
Remote Similarity 0.6552 NPC99632
Remote Similarity 0.6552 NPC282339
Remote Similarity 0.6552 NPC476231
Remote Similarity 0.6548 NPC300596
Remote Similarity 0.6548 NPC237649
Remote Similarity 0.6545 NPC209509
Remote Similarity 0.6536 NPC248862
Remote Similarity 0.6536 NPC149155
Remote Similarity 0.6536 NPC469938
Remote Similarity 0.6536 NPC110500
Remote Similarity 0.6536 NPC203468
Remote Similarity 0.6534 NPC472115
Remote Similarity 0.6534 NPC472114
Remote Similarity 0.6533 NPC2265
Remote Similarity 0.6532 NPC97380
Remote Similarity 0.6532 NPC310403
Remote Similarity 0.6532 NPC263709
Remote Similarity 0.6532 NPC193410
Remote Similarity 0.6532 NPC243673
Remote Similarity 0.6532 NPC148468
Remote Similarity 0.6532 NPC63210
Remote Similarity 0.6524 NPC316202
Remote Similarity 0.6519 NPC147298
Remote Similarity 0.6519 NPC213468
Remote Similarity 0.6519 NPC182057
Remote Similarity 0.6519 NPC131450
Remote Similarity 0.6519 NPC126709
Remote Similarity 0.6519 NPC280807
Remote Similarity 0.6519 NPC248041
Remote Similarity 0.6517 NPC318183
Remote Similarity 0.6517 NPC292265
Remote Similarity 0.651 NPC33742
Remote Similarity 0.6505 NPC321708
Remote Similarity 0.6497 NPC210950
Remote Similarity 0.6497 NPC478158
Remote Similarity 0.6497 NPC199738
Remote Similarity 0.6494 NPC309531
Remote Similarity 0.6494 NPC248117
Remote Similarity 0.6494 NPC472102
Remote Similarity 0.6491 NPC469903
Remote Similarity 0.649 NPC470545
Remote Similarity 0.6481 NPC127741
Remote Similarity 0.6478 NPC157311
Remote Similarity 0.6474 NPC47667
Remote Similarity 0.6471 NPC190663
Remote Similarity 0.6471 NPC80150
Remote Similarity 0.6467 NPC138775
Remote Similarity 0.6464 NPC14113
Remote Similarity 0.6464 NPC84827
Remote Similarity 0.6464 NPC145885
Remote Similarity 0.6457 NPC253667
Remote Similarity 0.6457 NPC472121
Remote Similarity 0.6457 NPC293458
Remote Similarity 0.6457 NPC35510
Remote Similarity 0.6456 NPC111428
Remote Similarity 0.645 NPC475168
Remote Similarity 0.645 NPC7817
Remote Similarity 0.6447 NPC470546
Remote Similarity 0.6446 NPC314287
Remote Similarity 0.6444 NPC328611
Remote Similarity 0.6443 NPC276949
Remote Similarity 0.6443 NPC35850
Remote Similarity 0.6441 NPC278887
Remote Similarity 0.6438 NPC8761
Remote Similarity 0.6438 NPC476685
Remote Similarity 0.6438 NPC476689
Remote Similarity 0.6438 NPC44805
Remote Similarity 0.6438 NPC476687
Remote Similarity 0.6438 NPC246913
Remote Similarity 0.6432 NPC52262
Remote Similarity 0.6429 NPC283219
Remote Similarity 0.6429 NPC122493
Remote Similarity 0.6429 NPC10781
Remote Similarity 0.6429 NPC99043
Remote Similarity 0.6429 NPC218594
Remote Similarity 0.6429 NPC293628
Remote Similarity 0.6429 NPC105717
Remote Similarity 0.6425 NPC355
Remote Similarity 0.6424 NPC470544
Remote Similarity 0.642 NPC173295
Remote Similarity 0.642 NPC314835
Remote Similarity 0.6415 NPC325651
Remote Similarity 0.6413 NPC143533
Remote Similarity 0.6407 NPC314114
Remote Similarity 0.6387 NPC160493
Remote Similarity 0.6384 NPC52059
Remote Similarity 0.6384 NPC470069
Remote Similarity 0.6383 NPC329858
Remote Similarity 0.6378 NPC471742
Remote Similarity 0.6374 NPC122590
Remote Similarity 0.6369 NPC205946
Remote Similarity 0.6364 NPC242933
Remote Similarity 0.6364 NPC263493
Remote Similarity 0.6364 NPC269398
Remote Similarity 0.6358 NPC161827
Remote Similarity 0.6345 NPC476198
Remote Similarity 0.6344 NPC316141
Remote Similarity 0.6344 NPC307396
Remote Similarity 0.6343 NPC469902
Remote Similarity 0.634 NPC49196
Remote Similarity 0.634 NPC195461
Remote Similarity 0.634 NPC81654
Remote Similarity 0.634 NPC79129
Remote Similarity 0.634 NPC313985
Remote Similarity 0.634 NPC249150
Remote Similarity 0.6337 NPC478157
Remote Similarity 0.6337 NPC470902
Remote Similarity 0.6335 NPC289299
Remote Similarity 0.6335 NPC57994
Remote Similarity 0.6333 NPC57051
Remote Similarity 0.6331 NPC264589
Remote Similarity 0.6331 NPC259678
Remote Similarity 0.633 NPC316405
Remote Similarity 0.633 NPC196251
Remote Similarity 0.633 NPC63199
Remote Similarity 0.633 NPC102338
Remote Similarity 0.633 NPC111602
Remote Similarity 0.6329 NPC136453
Remote Similarity 0.6325 NPC139326
Remote Similarity 0.6325 NPC2823
Remote Similarity 0.6324 NPC159963
Remote Similarity 0.6321 NPC52557
Remote Similarity 0.6319 NPC471317
Remote Similarity 0.6319 NPC288785
Remote Similarity 0.6319 NPC300299
Remote Similarity 0.6316 NPC473329
Remote Similarity 0.6313 NPC167724
Remote Similarity 0.6313 NPC223595
Remote Similarity 0.6313 NPC224970
Remote Similarity 0.6313 NPC470971

Drug Structure

External Identifiers

TTD   DIB001541
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  497.16
ALogP  1.2686
MLogP  3.11
XLogP  5.472
HDA  6
HBD  2
Rotatable Bonds  20
TPSA  88.15
RO5 Violation  2