Drug Information

Drug ID:  NPD1069
Drug Name:  Melphalan Hydrochloride
Molecular Formula:  C13H18Cl2N2O2.ClH
Canonical SMILES:  ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)CCCl.Cl
Standard InCHI:  InChI=1S/C13H18Cl2N2O2.ClH/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;/h1-4,12H,5-9,16H2,(H,18,19);1H/t12-;/m0./s1
Standard InCHIKey:  OUUYBRCCFUEMLH-YDALLXLXSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1069

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 0.7986 NPC287358
Intermediate Similarity 0.7518 NPC322433
Intermediate Similarity 0.7464 NPC58827
Intermediate Similarity 0.7464 NPC307437
Intermediate Similarity 0.7464 NPC72473
Intermediate Similarity 0.7448 NPC43477
Intermediate Similarity 0.7381 NPC67043
Intermediate Similarity 0.7377 NPC293628
Intermediate Similarity 0.7377 NPC10781
Intermediate Similarity 0.7377 NPC122493
Intermediate Similarity 0.7305 NPC314098
Intermediate Similarity 0.7273 NPC253476
Intermediate Similarity 0.7236 NPC324569
Intermediate Similarity 0.7222 NPC164859
Intermediate Similarity 0.72 NPC478039
Intermediate Similarity 0.7194 NPC470343
Intermediate Similarity 0.7194 NPC472244
Intermediate Similarity 0.7162 NPC472241
Intermediate Similarity 0.7143 NPC472243
Intermediate Similarity 0.7113 NPC314431
Intermediate Similarity 0.7109 NPC476198
Intermediate Similarity 0.7099 NPC319579
Intermediate Similarity 0.707 NPC36495
Intermediate Similarity 0.7054 NPC327481
Intermediate Similarity 0.7045 NPC329011
Intermediate Similarity 0.704 NPC322598
Intermediate Similarity 0.7027 NPC242933
Intermediate Similarity 0.702 NPC472242
Intermediate Similarity 0.7013 NPC314223
Remote Similarity 0.6993 NPC472245
Remote Similarity 0.6992 NPC474584
Remote Similarity 0.6959 NPC319645
Remote Similarity 0.6957 NPC316582
Remote Similarity 0.695 NPC474926
Remote Similarity 0.6884 NPC226143
Remote Similarity 0.6875 NPC194562
Remote Similarity 0.6871 NPC173295
Remote Similarity 0.685 NPC12730
Remote Similarity 0.6842 NPC314186
Remote Similarity 0.6838 NPC197470
Remote Similarity 0.6835 NPC150323
Remote Similarity 0.6815 NPC57051
Remote Similarity 0.6812 NPC228515
Remote Similarity 0.6806 NPC150863
Remote Similarity 0.6792 NPC61013
Remote Similarity 0.6792 NPC123241
Remote Similarity 0.6759 NPC280807
Remote Similarity 0.675 NPC193410
Remote Similarity 0.6728 NPC189116
Remote Similarity 0.6727 NPC292265
Remote Similarity 0.6708 NPC472102
Remote Similarity 0.6708 NPC248117
Remote Similarity 0.6708 NPC309531
Remote Similarity 0.6691 NPC229353
Remote Similarity 0.6689 NPC315051
Remote Similarity 0.6689 NPC316104
Remote Similarity 0.6689 NPC162417
Remote Similarity 0.6667 NPC282339
Remote Similarity 0.6667 NPC293458
Remote Similarity 0.6667 NPC14849
Remote Similarity 0.6667 NPC99632
Remote Similarity 0.6647 NPC248862
Remote Similarity 0.6647 NPC149155
Remote Similarity 0.6647 NPC203468
Remote Similarity 0.6647 NPC110500
Remote Similarity 0.6647 NPC328611
Remote Similarity 0.6646 NPC472114
Remote Similarity 0.6646 NPC472115
Remote Similarity 0.6643 NPC177684
Remote Similarity 0.6643 NPC291962
Remote Similarity 0.6627 NPC131450
Remote Similarity 0.6627 NPC147298
Remote Similarity 0.6627 NPC182057
Remote Similarity 0.6607 NPC267885
Remote Similarity 0.6605 NPC68650
Remote Similarity 0.6605 NPC474058
Remote Similarity 0.6597 NPC205946
Remote Similarity 0.6596 NPC112373
Remote Similarity 0.6596 NPC258531
Remote Similarity 0.6596 NPC130931
Remote Similarity 0.6596 NPC161956
Remote Similarity 0.6596 NPC179605
Remote Similarity 0.6596 NPC279385
Remote Similarity 0.6593 NPC313981
Remote Similarity 0.6587 NPC285622
Remote Similarity 0.6568 NPC217372
Remote Similarity 0.6568 NPC15573
Remote Similarity 0.6568 NPC183662
Remote Similarity 0.6554 NPC476685
Remote Similarity 0.6554 NPC476687
Remote Similarity 0.6554 NPC476689
Remote Similarity 0.6552 NPC477937
Remote Similarity 0.6549 NPC103292
Remote Similarity 0.6536 NPC316202
Remote Similarity 0.6532 NPC316141
Remote Similarity 0.6531 NPC477432
Remote Similarity 0.6529 NPC99043
Remote Similarity 0.6529 NPC218594
Remote Similarity 0.6529 NPC126709
Remote Similarity 0.6529 NPC283219
Remote Similarity 0.6529 NPC219336
Remote Similarity 0.6529 NPC248041
Remote Similarity 0.6528 NPC317758
Remote Similarity 0.6528 NPC192533
Remote Similarity 0.6519 NPC473329
Remote Similarity 0.6506 NPC224970
Remote Similarity 0.6506 NPC223595
Remote Similarity 0.6506 NPC167724
Remote Similarity 0.65 NPC478076
Remote Similarity 0.6489 NPC291610
Remote Similarity 0.6471 NPC84827
Remote Similarity 0.6471 NPC145885
Remote Similarity 0.6471 NPC14113
Remote Similarity 0.6467 NPC472118
Remote Similarity 0.6463 NPC209389
Remote Similarity 0.6458 NPC35996
Remote Similarity 0.6458 NPC254698
Remote Similarity 0.6456 NPC237649
Remote Similarity 0.6456 NPC300596
Remote Similarity 0.6454 NPC314992
Remote Similarity 0.6449 NPC276949
Remote Similarity 0.6449 NPC35850
Remote Similarity 0.6447 NPC122553
Remote Similarity 0.6434 NPC71684
Remote Similarity 0.6434 NPC257490
Remote Similarity 0.6433 NPC259678
Remote Similarity 0.6433 NPC264589
Remote Similarity 0.6429 NPC2265
Remote Similarity 0.6429 NPC318183
Remote Similarity 0.6429 NPC471164
Remote Similarity 0.6429 NPC188867
Remote Similarity 0.6429 NPC470301
Remote Similarity 0.6429 NPC106551
Remote Similarity 0.6429 NPC281686
Remote Similarity 0.642 NPC36836
Remote Similarity 0.642 NPC63370
Remote Similarity 0.6416 NPC470317
Remote Similarity 0.6407 NPC78020
Remote Similarity 0.6407 NPC470971
Remote Similarity 0.6403 NPC33742
Remote Similarity 0.6402 NPC225319
Remote Similarity 0.64 NPC235684
Remote Similarity 0.6389 NPC39818
Remote Similarity 0.6389 NPC268534
Remote Similarity 0.6382 NPC159589
Remote Similarity 0.6379 NPC97584
Remote Similarity 0.6357 NPC101139
Remote Similarity 0.6346 NPC314287
Remote Similarity 0.6346 NPC478040
Remote Similarity 0.6343 NPC52262
Remote Similarity 0.6341 NPC471122
Remote Similarity 0.634 NPC132636
Remote Similarity 0.6328 NPC321708
Remote Similarity 0.6328 NPC316405
Remote Similarity 0.6325 NPC138293
Remote Similarity 0.6325 NPC113056
Remote Similarity 0.6316 NPC471317
Remote Similarity 0.6316 NPC264482
Remote Similarity 0.6316 NPC203202
Remote Similarity 0.6312 NPC241392
Remote Similarity 0.6306 NPC130797
Remote Similarity 0.6303 NPC27904
Remote Similarity 0.6303 NPC201424
Remote Similarity 0.6301 NPC226794
Remote Similarity 0.6301 NPC469896
Remote Similarity 0.6301 NPC222466
Remote Similarity 0.6294 NPC239697
Remote Similarity 0.6289 NPC254798
Remote Similarity 0.628 NPC104345
Remote Similarity 0.628 NPC153694
Remote Similarity 0.628 NPC211525
Remote Similarity 0.6279 NPC186669
Remote Similarity 0.6276 NPC27581
Remote Similarity 0.6273 NPC475763
Remote Similarity 0.6272 NPC471778
Remote Similarity 0.6269 NPC38262
Remote Similarity 0.6268 NPC169328
Remote Similarity 0.6265 NPC176983
Remote Similarity 0.6265 NPC286871
Remote Similarity 0.6265 NPC472120
Remote Similarity 0.6265 NPC476231
Remote Similarity 0.6265 NPC472117
Remote Similarity 0.6265 NPC199737
Remote Similarity 0.6265 NPC472101
Remote Similarity 0.6259 NPC101719
Remote Similarity 0.6257 NPC469938
Remote Similarity 0.625 NPC172170
Remote Similarity 0.625 NPC214960
Remote Similarity 0.625 NPC182131
Remote Similarity 0.625 NPC474473
Remote Similarity 0.625 NPC279527
Remote Similarity 0.6243 NPC6974
Remote Similarity 0.6243 NPC213468
Remote Similarity 0.6242 NPC243673
Remote Similarity 0.6242 NPC97380
Remote Similarity 0.6242 NPC148468
Remote Similarity 0.6242 NPC122235
Remote Similarity 0.6242 NPC63210
Remote Similarity 0.6242 NPC308197
Remote Similarity 0.6242 NPC310403

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  304.07
ALogP  0.4638
MLogP  2.23
XLogP  0.515
HDA  4
HBD  2
Rotatable Bonds  12
TPSA  66.56
RO5 Violation  0