Drug Information

Drug ID:  NPD7083
Drug Name:  
Molecular Formula:  C28H35NO3
Canonical SMILES:  O=C(Oc1ccc(cc1)N=C(O)C)/C=C(C=CC=C(/C=C/C1=C(C)CCCC1(C)C)C)/C
Standard InCHI:  InChI=1S/C28H35NO3/c1-20(12-17-26-22(3)11-8-18-28(26,5)6)9-7-10-21(2)19-27(31)32-25-15-13-24(14-16-25)29-23(4)30/h7,9-10,12-17,19H,8,11,18H2,1-6H3,(H,29,30)/b10-7+,17-12+,20-9-,21-19-
Standard InCHIKey:  LQBHPDDJEMOJQA-GLKGMVBCSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7083

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 0.7879 NPC264782
Intermediate Similarity 0.7625 NPC314861
Intermediate Similarity 0.7534 NPC297584
Intermediate Similarity 0.7267 NPC231862
Intermediate Similarity 0.7234 NPC471308
Intermediate Similarity 0.7234 NPC160120
Intermediate Similarity 0.7234 NPC17388
Intermediate Similarity 0.7234 NPC289330
Intermediate Similarity 0.7234 NPC53596
Intermediate Similarity 0.723 NPC208022
Intermediate Similarity 0.7203 NPC471314
Intermediate Similarity 0.7203 NPC471315
Intermediate Similarity 0.7164 NPC76327
Intermediate Similarity 0.7153 NPC315632
Intermediate Similarity 0.7117 NPC57105
Intermediate Similarity 0.7114 NPC470392
Intermediate Similarity 0.7113 NPC263835
Intermediate Similarity 0.7101 NPC315631
Intermediate Similarity 0.7052 NPC313886
Intermediate Similarity 0.7035 NPC469831
Intermediate Similarity 0.7015 NPC473393
Intermediate Similarity 0.7013 NPC314113
Remote Similarity 0.6993 NPC471316
Remote Similarity 0.6987 NPC323798
Remote Similarity 0.6986 NPC325013
Remote Similarity 0.698 NPC473987
Remote Similarity 0.6951 NPC19023
Remote Similarity 0.6951 NPC306366
Remote Similarity 0.6933 NPC313466
Remote Similarity 0.6928 NPC70172
Remote Similarity 0.6928 NPC204179
Remote Similarity 0.6923 NPC256369
Remote Similarity 0.6909 NPC315498
Remote Similarity 0.6909 NPC230942
Remote Similarity 0.6899 NPC473769
Remote Similarity 0.6886 NPC127362
Remote Similarity 0.6871 NPC10875
Remote Similarity 0.6871 NPC10730
Remote Similarity 0.6854 NPC475411
Remote Similarity 0.6842 NPC105541
Remote Similarity 0.6842 NPC169766
Remote Similarity 0.6831 NPC33717
Remote Similarity 0.6831 NPC258992
Remote Similarity 0.68 NPC469829
Remote Similarity 0.6791 NPC307425
Remote Similarity 0.6788 NPC157473
Remote Similarity 0.6788 NPC151530
Remote Similarity 0.6783 NPC323948
Remote Similarity 0.6783 NPC183154
Remote Similarity 0.6783 NPC263754
Remote Similarity 0.6765 NPC85482
Remote Similarity 0.6761 NPC303370
Remote Similarity 0.6759 NPC474874
Remote Similarity 0.6759 NPC31314
Remote Similarity 0.6716 NPC107101
Remote Similarity 0.6715 NPC176971
Remote Similarity 0.6714 NPC166837
Remote Similarity 0.6691 NPC255721
Remote Similarity 0.669 NPC43275
Remote Similarity 0.669 NPC264976
Remote Similarity 0.6689 NPC176590
Remote Similarity 0.6688 NPC212850
Remote Similarity 0.6688 NPC83289
Remote Similarity 0.6688 NPC189724
Remote Similarity 0.6687 NPC313414
Remote Similarity 0.6687 NPC219383
Remote Similarity 0.6686 NPC288305
Remote Similarity 0.6685 NPC203972
Remote Similarity 0.6685 NPC469830
Remote Similarity 0.6667 NPC112766
Remote Similarity 0.6667 NPC310894
Remote Similarity 0.6667 NPC292143
Remote Similarity 0.6667 NPC471953
Remote Similarity 0.6667 NPC314948
Remote Similarity 0.6667 NPC139506
Remote Similarity 0.6647 NPC8467
Remote Similarity 0.6647 NPC93653
Remote Similarity 0.6644 NPC89630
Remote Similarity 0.6644 NPC41801
Remote Similarity 0.6644 NPC193193
Remote Similarity 0.6643 NPC222982
Remote Similarity 0.6643 NPC141068
Remote Similarity 0.6643 NPC9336
Remote Similarity 0.6642 NPC139891
Remote Similarity 0.6642 NPC128730
Remote Similarity 0.6642 NPC473855
Remote Similarity 0.6627 NPC71205
Remote Similarity 0.6625 NPC161155
Remote Similarity 0.6625 NPC97004
Remote Similarity 0.6625 NPC136951
Remote Similarity 0.6623 NPC6854
Remote Similarity 0.6623 NPC285078
Remote Similarity 0.6623 NPC313737
Remote Similarity 0.6622 NPC473464
Remote Similarity 0.6622 NPC476332
Remote Similarity 0.6612 NPC108847
Remote Similarity 0.6609 NPC9475
Remote Similarity 0.6607 NPC67080
Remote Similarity 0.6596 NPC139946
Remote Similarity 0.6594 NPC326447
Remote Similarity 0.6584 NPC97282
Remote Similarity 0.6581 NPC218530
Remote Similarity 0.6579 NPC471321
Remote Similarity 0.6579 NPC471306
Remote Similarity 0.6577 NPC211218
Remote Similarity 0.6576 NPC478049
Remote Similarity 0.6575 NPC98748
Remote Similarity 0.6571 NPC149545
Remote Similarity 0.6569 NPC2518
Remote Similarity 0.6569 NPC109637
Remote Similarity 0.6569 NPC283546
Remote Similarity 0.6566 NPC315257
Remote Similarity 0.6562 NPC260601
Remote Similarity 0.6561 NPC476475
Remote Similarity 0.6558 NPC93882
Remote Similarity 0.6558 NPC130595
Remote Similarity 0.6558 NPC274732
Remote Similarity 0.6556 NPC128321
Remote Similarity 0.6556 NPC218323
Remote Similarity 0.6552 NPC471498
Remote Similarity 0.6552 NPC471503
Remote Similarity 0.6549 NPC199462
Remote Similarity 0.6549 NPC280760
Remote Similarity 0.6549 NPC266116
Remote Similarity 0.6548 NPC235628
Remote Similarity 0.6545 NPC26872
Remote Similarity 0.6543 NPC132771
Remote Similarity 0.6543 NPC315829
Remote Similarity 0.6538 NPC196708
Remote Similarity 0.6533 NPC205946
Remote Similarity 0.6533 NPC140521
Remote Similarity 0.6533 NPC95733
Remote Similarity 0.6533 NPC62101
Remote Similarity 0.6528 NPC51345
Remote Similarity 0.6528 NPC296526
Remote Similarity 0.6527 NPC70549
Remote Similarity 0.6525 NPC473809
Remote Similarity 0.6525 NPC226914
Remote Similarity 0.6522 NPC227255
Remote Similarity 0.6522 NPC247298
Remote Similarity 0.6522 NPC288760
Remote Similarity 0.6519 NPC174629
Remote Similarity 0.6514 NPC283152
Remote Similarity 0.6514 NPC474902
Remote Similarity 0.6513 NPC156298
Remote Similarity 0.6513 NPC122235
Remote Similarity 0.6513 NPC243688
Remote Similarity 0.65 NPC146530
Remote Similarity 0.65 NPC21425
Remote Similarity 0.65 NPC232872
Remote Similarity 0.6496 NPC179686
Remote Similarity 0.6494 NPC308885
Remote Similarity 0.6494 NPC255550
Remote Similarity 0.6494 NPC249425
Remote Similarity 0.649 NPC249836
Remote Similarity 0.6486 NPC322569
Remote Similarity 0.6484 NPC28510
Remote Similarity 0.6474 NPC469671
Remote Similarity 0.6474 NPC126676
Remote Similarity 0.6474 NPC470441
Remote Similarity 0.6467 NPC56635
Remote Similarity 0.6458 NPC87563
Remote Similarity 0.6458 NPC235250
Remote Similarity 0.6457 NPC168153
Remote Similarity 0.6454 NPC259554
Remote Similarity 0.6447 NPC301713
Remote Similarity 0.6443 NPC52247
Remote Similarity 0.6442 NPC245974
Remote Similarity 0.6438 NPC195814
Remote Similarity 0.6438 NPC476462
Remote Similarity 0.6429 NPC142297
Remote Similarity 0.6429 NPC26850
Remote Similarity 0.6424 NPC73413
Remote Similarity 0.6424 NPC182119
Remote Similarity 0.6424 NPC201667
Remote Similarity 0.6424 NPC78446
Remote Similarity 0.642 NPC473874
Remote Similarity 0.642 NPC127082
Remote Similarity 0.6419 NPC321133
Remote Similarity 0.6419 NPC473290
Remote Similarity 0.6419 NPC471504
Remote Similarity 0.6419 NPC14177
Remote Similarity 0.6415 NPC131198
Remote Similarity 0.6412 NPC177404
Remote Similarity 0.6412 NPC72291
Remote Similarity 0.641 NPC132308
Remote Similarity 0.6409 NPC66083
Remote Similarity 0.6408 NPC474149
Remote Similarity 0.6408 NPC25067
Remote Similarity 0.6408 NPC88868
Remote Similarity 0.6408 NPC231251
Remote Similarity 0.6405 NPC95034
Remote Similarity 0.6405 NPC251571
Remote Similarity 0.6405 NPC296712
Remote Similarity 0.6405 NPC142087
Remote Similarity 0.6403 NPC470393
Remote Similarity 0.6402 NPC474077
Remote Similarity 0.64 NPC96286
Remote Similarity 0.64 NPC248429
Remote Similarity 0.6397 NPC471576

Drug Structure

External Identifiers

TTD   DIB001773
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6438977
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  433.26
ALogP  3.9641
MLogP  4.1
XLogP  8.74
HDA  3
HBD  1
Rotatable Bonds  15
TPSA  58.89
RO5 Violation  1