Drug Information

Drug ID:  NPD7738
Drug Name:  Nelfinavir
Molecular Formula:  C32H45N3O4S
Canonical SMILES:  O[C@@H]([C@@H](N=C(c1cccc(c1C)O)O)CSc1ccccc1)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=NC(C)(C)C)O
Standard InCHI:  InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Standard InCHIKey:  QAGYKUNXZHXKMR-HKWSIXNMSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7738

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 0.7226 NPC477839
Intermediate Similarity 0.7219 NPC86966
Intermediate Similarity 0.719 NPC307020
Intermediate Similarity 0.7152 NPC112823
Intermediate Similarity 0.7025 NPC89769
Intermediate Similarity 0.7025 NPC126859
Intermediate Similarity 0.7025 NPC259665
Remote Similarity 0.6993 NPC324702
Remote Similarity 0.6988 NPC83790
Remote Similarity 0.6988 NPC128237
Remote Similarity 0.6905 NPC245974
Remote Similarity 0.6894 NPC132847
Remote Similarity 0.6855 NPC124802
Remote Similarity 0.6848 NPC477837
Remote Similarity 0.6848 NPC477838
Remote Similarity 0.6842 NPC38458
Remote Similarity 0.6842 NPC311737
Remote Similarity 0.6833 NPC158277
Remote Similarity 0.6821 NPC317254
Remote Similarity 0.6792 NPC8305
Remote Similarity 0.6792 NPC66177
Remote Similarity 0.6792 NPC268763
Remote Similarity 0.6788 NPC476989
Remote Similarity 0.6786 NPC247298
Remote Similarity 0.6776 NPC82963
Remote Similarity 0.6765 NPC473491
Remote Similarity 0.6747 NPC168861
Remote Similarity 0.6728 NPC244866
Remote Similarity 0.6722 NPC230611
Remote Similarity 0.6685 NPC66573
Remote Similarity 0.6667 NPC40234
Remote Similarity 0.6648 NPC107938
Remote Similarity 0.6648 NPC155506
Remote Similarity 0.6648 NPC473354
Remote Similarity 0.6648 NPC473402
Remote Similarity 0.6648 NPC294516
Remote Similarity 0.6648 NPC159767
Remote Similarity 0.6647 NPC5462
Remote Similarity 0.6647 NPC189724
Remote Similarity 0.6647 NPC83289
Remote Similarity 0.6647 NPC212850
Remote Similarity 0.6646 NPC271808
Remote Similarity 0.6645 NPC283760
Remote Similarity 0.6645 NPC118202
Remote Similarity 0.6644 NPC292758
Remote Similarity 0.6644 NPC65855
Remote Similarity 0.6628 NPC233702
Remote Similarity 0.6626 NPC149379
Remote Similarity 0.6624 NPC474862
Remote Similarity 0.6613 NPC471526
Remote Similarity 0.6608 NPC476444
Remote Similarity 0.6588 NPC16188
Remote Similarity 0.6578 NPC294951
Remote Similarity 0.6568 NPC266741
Remote Similarity 0.6568 NPC106183
Remote Similarity 0.6559 NPC476321
Remote Similarity 0.6557 NPC476751
Remote Similarity 0.6557 NPC476227
Remote Similarity 0.6557 NPC279871
Remote Similarity 0.6552 NPC275839
Remote Similarity 0.6545 NPC477526
Remote Similarity 0.6541 NPC45037
Remote Similarity 0.6538 NPC268572
Remote Similarity 0.6538 NPC478008
Remote Similarity 0.6538 NPC323074
Remote Similarity 0.6534 NPC323336
Remote Similarity 0.6534 NPC326349
Remote Similarity 0.6533 NPC258056
Remote Similarity 0.6529 NPC81026
Remote Similarity 0.6527 NPC214988
Remote Similarity 0.6524 NPC469973
Remote Similarity 0.6522 NPC50016
Remote Similarity 0.6519 NPC134858
Remote Similarity 0.6517 NPC195766
Remote Similarity 0.6517 NPC206736
Remote Similarity 0.6516 NPC137096
Remote Similarity 0.6514 NPC476268
Remote Similarity 0.6506 NPC64205
Remote Similarity 0.6503 NPC306804
Remote Similarity 0.6503 NPC137627
Remote Similarity 0.6503 NPC273755
Remote Similarity 0.6497 NPC244336
Remote Similarity 0.6492 NPC473305
Remote Similarity 0.6492 NPC163961
Remote Similarity 0.649 NPC474149
Remote Similarity 0.6486 NPC211551
Remote Similarity 0.6484 NPC90984
Remote Similarity 0.648 NPC191863
Remote Similarity 0.648 NPC133470
Remote Similarity 0.648 NPC289776
Remote Similarity 0.648 NPC216816
Remote Similarity 0.6474 NPC476151
Remote Similarity 0.6474 NPC122009
Remote Similarity 0.6471 NPC473922
Remote Similarity 0.6471 NPC100478
Remote Similarity 0.6471 NPC222039
Remote Similarity 0.6467 NPC96224
Remote Similarity 0.6467 NPC24101
Remote Similarity 0.6467 NPC153690
Remote Similarity 0.6464 NPC233650
Remote Similarity 0.6463 NPC326966
Remote Similarity 0.646 NPC29477
Remote Similarity 0.6457 NPC68967
Remote Similarity 0.6456 NPC284078
Remote Similarity 0.6452 NPC92
Remote Similarity 0.6452 NPC308828
Remote Similarity 0.6452 NPC469663
Remote Similarity 0.6452 NPC269750
Remote Similarity 0.6452 NPC194671
Remote Similarity 0.6448 NPC210140
Remote Similarity 0.6444 NPC63931
Remote Similarity 0.6442 NPC478007
Remote Similarity 0.6437 NPC470935
Remote Similarity 0.6437 NPC471032
Remote Similarity 0.6433 NPC151197
Remote Similarity 0.6429 NPC14600
Remote Similarity 0.6429 NPC231163
Remote Similarity 0.6429 NPC41473
Remote Similarity 0.6429 NPC169743
Remote Similarity 0.6429 NPC312770
Remote Similarity 0.6429 NPC160607
Remote Similarity 0.6429 NPC318591
Remote Similarity 0.6429 NPC204848
Remote Similarity 0.6425 NPC41122
Remote Similarity 0.6425 NPC318805
Remote Similarity 0.6424 NPC471953
Remote Similarity 0.6424 NPC3202
Remote Similarity 0.642 NPC322366
Remote Similarity 0.642 NPC127402
Remote Similarity 0.6419 NPC323810
Remote Similarity 0.6415 NPC109151
Remote Similarity 0.6413 NPC248670
Remote Similarity 0.641 NPC283468
Remote Similarity 0.6409 NPC80759
Remote Similarity 0.6409 NPC79402
Remote Similarity 0.6404 NPC469817
Remote Similarity 0.6404 NPC204828
Remote Similarity 0.6404 NPC184026
Remote Similarity 0.6404 NPC54379
Remote Similarity 0.6404 NPC295691
Remote Similarity 0.6404 NPC107602
Remote Similarity 0.6404 NPC2413
Remote Similarity 0.6404 NPC189266
Remote Similarity 0.6404 NPC278799
Remote Similarity 0.6404 NPC5238
Remote Similarity 0.6404 NPC193949
Remote Similarity 0.6404 NPC172765
Remote Similarity 0.6404 NPC207757
Remote Similarity 0.6404 NPC127674
Remote Similarity 0.6404 NPC276588
Remote Similarity 0.6404 NPC249797
Remote Similarity 0.6404 NPC39701
Remote Similarity 0.6404 NPC110416
Remote Similarity 0.64 NPC103379
Remote Similarity 0.64 NPC477565
Remote Similarity 0.64 NPC142297
Remote Similarity 0.64 NPC262166
Remote Similarity 0.64 NPC202198
Remote Similarity 0.6398 NPC62101
Remote Similarity 0.6398 NPC2314
Remote Similarity 0.6398 NPC95733
Remote Similarity 0.6393 NPC195392
Remote Similarity 0.6392 NPC318581
Remote Similarity 0.6392 NPC476565
Remote Similarity 0.6392 NPC325544
Remote Similarity 0.6392 NPC477037
Remote Similarity 0.6391 NPC197921
Remote Similarity 0.6389 NPC221864
Remote Similarity 0.6387 NPC295531
Remote Similarity 0.6387 NPC147179
Remote Similarity 0.6386 NPC325568
Remote Similarity 0.6386 NPC267237
Remote Similarity 0.6382 NPC132720
Remote Similarity 0.6378 NPC234318
Remote Similarity 0.6378 NPC136797
Remote Similarity 0.6375 NPC71094
Remote Similarity 0.6374 NPC302597
Remote Similarity 0.6374 NPC328649
Remote Similarity 0.6373 NPC473407
Remote Similarity 0.6373 NPC473378
Remote Similarity 0.6369 NPC48781
Remote Similarity 0.6369 NPC469609
Remote Similarity 0.6369 NPC29647
Remote Similarity 0.6369 NPC9592
Remote Similarity 0.6364 NPC257390
Remote Similarity 0.6359 NPC89831
Remote Similarity 0.6359 NPC85381
Remote Similarity 0.6359 NPC150879
Remote Similarity 0.6358 NPC185838
Remote Similarity 0.6354 NPC205255
Remote Similarity 0.6354 NPC230956
Remote Similarity 0.6354 NPC119649
Remote Similarity 0.6354 NPC271388
Remote Similarity 0.6354 NPC235143
Remote Similarity 0.6353 NPC469360
Remote Similarity 0.6353 NPC323123
Remote Similarity 0.6353 NPC91953
Remote Similarity 0.6348 NPC217801
Remote Similarity 0.6346 NPC38893
Remote Similarity 0.6346 NPC308311

Drug Structure

External Identifiers

TTD   DCL001054; DIB006635
DrugBank   DB05251
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   64143
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  567.31
ALogP  0.439
MLogP  4.1
XLogP  6.992
HDA  6
HBD  4
Rotatable Bonds  18
TPSA  134.18
RO5 Violation  1