Drug Information

Drug ID:  NPD5577
Drug Name:  
Molecular Formula:  C23H26N2O2
Canonical SMILES:  OC1=NC(=O)C(CC1)(C1CCN(CC1)Cc1ccccc1)c1ccccc1
Standard InCHI:  InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)
Standard InCHIKey:  LQQIVYSCPWCSSD-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5577

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 0.784 NPC33742
Intermediate Similarity 0.7594 NPC474926
Intermediate Similarity 0.7521 NPC471317
Intermediate Similarity 0.7385 NPC470545
Intermediate Similarity 0.7344 NPC35850
Intermediate Similarity 0.7344 NPC276949
Intermediate Similarity 0.7328 NPC470546
Intermediate Similarity 0.7308 NPC315276
Intermediate Similarity 0.7308 NPC14672
Intermediate Similarity 0.7308 NPC285926
Intermediate Similarity 0.7308 NPC470544
Intermediate Similarity 0.7299 NPC111428
Intermediate Similarity 0.7299 NPC473322
Intermediate Similarity 0.725 NPC311242
Intermediate Similarity 0.72 NPC45033
Intermediate Similarity 0.7194 NPC255447
Intermediate Similarity 0.7164 NPC71684
Intermediate Similarity 0.7109 NPC319579
Intermediate Similarity 0.7097 NPC202613
Intermediate Similarity 0.7014 NPC316906
Remote Similarity 0.6986 NPC161069
Remote Similarity 0.6984 NPC473418
Remote Similarity 0.6972 NPC313663
Remote Similarity 0.6963 NPC200964
Remote Similarity 0.6957 NPC101719
Remote Similarity 0.6949 NPC470877
Remote Similarity 0.6942 NPC303045
Remote Similarity 0.6942 NPC161972
Remote Similarity 0.694 NPC220698
Remote Similarity 0.6934 NPC175726
Remote Similarity 0.6934 NPC474082
Remote Similarity 0.6929 NPC473498
Remote Similarity 0.6903 NPC104345
Remote Similarity 0.6899 NPC158854
Remote Similarity 0.6894 NPC471318
Remote Similarity 0.6891 NPC121872
Remote Similarity 0.6891 NPC74936
Remote Similarity 0.6891 NPC141139
Remote Similarity 0.6891 NPC471307
Remote Similarity 0.6891 NPC78041
Remote Similarity 0.6891 NPC159178
Remote Similarity 0.6891 NPC209764
Remote Similarity 0.6891 NPC172128
Remote Similarity 0.6884 NPC222466
Remote Similarity 0.6879 NPC200589
Remote Similarity 0.6842 NPC188010
Remote Similarity 0.6835 NPC79698
Remote Similarity 0.6833 NPC226438
Remote Similarity 0.6812 NPC6975
Remote Similarity 0.68 NPC138775
Remote Similarity 0.6774 NPC473297
Remote Similarity 0.6772 NPC472117
Remote Similarity 0.6772 NPC472121
Remote Similarity 0.6742 NPC474584
Remote Similarity 0.6735 NPC239762
Remote Similarity 0.6735 NPC163392
Remote Similarity 0.6721 NPC471309
Remote Similarity 0.672 NPC12730
Remote Similarity 0.6719 NPC167336
Remote Similarity 0.6715 NPC27833
Remote Similarity 0.6713 NPC316746
Remote Similarity 0.6693 NPC164859
Remote Similarity 0.6691 NPC35996
Remote Similarity 0.6689 NPC243162
Remote Similarity 0.6688 NPC211525
Remote Similarity 0.6688 NPC153694
Remote Similarity 0.6667 NPC239357
Remote Similarity 0.6667 NPC274089
Remote Similarity 0.6667 NPC325479
Remote Similarity 0.6667 NPC132636
Remote Similarity 0.6667 NPC202521
Remote Similarity 0.6667 NPC191215
Remote Similarity 0.6667 NPC477937
Remote Similarity 0.6667 NPC246913
Remote Similarity 0.6667 NPC256452
Remote Similarity 0.6667 NPC327481
Remote Similarity 0.6646 NPC148468
Remote Similarity 0.6646 NPC263709
Remote Similarity 0.6646 NPC278887
Remote Similarity 0.6646 NPC97380
Remote Similarity 0.6646 NPC63210
Remote Similarity 0.6646 NPC243673
Remote Similarity 0.6646 NPC310403
Remote Similarity 0.6644 NPC76785
Remote Similarity 0.6644 NPC260045
Remote Similarity 0.6644 NPC474855
Remote Similarity 0.6644 NPC79465
Remote Similarity 0.6644 NPC118099
Remote Similarity 0.6644 NPC273907
Remote Similarity 0.6644 NPC293377
Remote Similarity 0.6644 NPC90194
Remote Similarity 0.6644 NPC474787
Remote Similarity 0.6644 NPC9687
Remote Similarity 0.6644 NPC475598
Remote Similarity 0.6644 NPC476102
Remote Similarity 0.6644 NPC151706
Remote Similarity 0.6644 NPC475318
Remote Similarity 0.6644 NPC49577
Remote Similarity 0.6644 NPC474811
Remote Similarity 0.6643 NPC285394
Remote Similarity 0.6643 NPC314431
Remote Similarity 0.6626 NPC355
Remote Similarity 0.6622 NPC153007
Remote Similarity 0.6619 NPC291027
Remote Similarity 0.6619 NPC213126
Remote Similarity 0.6619 NPC84281
Remote Similarity 0.6619 NPC317474
Remote Similarity 0.6619 NPC169485
Remote Similarity 0.6613 NPC25565
Remote Similarity 0.6604 NPC68650
Remote Similarity 0.6597 NPC183722
Remote Similarity 0.6597 NPC130309
Remote Similarity 0.6597 NPC126458
Remote Similarity 0.6594 NPC476990
Remote Similarity 0.6593 NPC473573
Remote Similarity 0.6589 NPC476198
Remote Similarity 0.6585 NPC293255
Remote Similarity 0.6585 NPC181138
Remote Similarity 0.6585 NPC21752
Remote Similarity 0.6585 NPC298851
Remote Similarity 0.6585 NPC276993
Remote Similarity 0.6585 NPC210415
Remote Similarity 0.6584 NPC472106
Remote Similarity 0.6582 NPC113946
Remote Similarity 0.6573 NPC469666
Remote Similarity 0.6569 NPC310467
Remote Similarity 0.6562 NPC476231
Remote Similarity 0.6562 NPC472101
Remote Similarity 0.6562 NPC472120
Remote Similarity 0.656 NPC475439
Remote Similarity 0.656 NPC473501
Remote Similarity 0.6557 NPC470926
Remote Similarity 0.6556 NPC471680
Remote Similarity 0.6556 NPC5620
Remote Similarity 0.6556 NPC209509
Remote Similarity 0.6554 NPC242159
Remote Similarity 0.6554 NPC313694
Remote Similarity 0.6552 NPC257390
Remote Similarity 0.6552 NPC473962
Remote Similarity 0.6541 NPC329011
Remote Similarity 0.6538 NPC474804
Remote Similarity 0.6538 NPC130898
Remote Similarity 0.6538 NPC474973
Remote Similarity 0.6525 NPC22746
Remote Similarity 0.6512 NPC275467
Remote Similarity 0.65 NPC252878
Remote Similarity 0.65 NPC472102
Remote Similarity 0.65 NPC73644
Remote Similarity 0.65 NPC309531
Remote Similarity 0.65 NPC471638
Remote Similarity 0.6496 NPC169328
Remote Similarity 0.6494 NPC254798
Remote Similarity 0.6481 NPC52059
Remote Similarity 0.6481 NPC470069
Remote Similarity 0.6479 NPC47667
Remote Similarity 0.6479 NPC4974
Remote Similarity 0.6475 NPC478016
Remote Similarity 0.6475 NPC478014
Remote Similarity 0.6475 NPC478015
Remote Similarity 0.6474 NPC122590
Remote Similarity 0.6471 NPC16188
Remote Similarity 0.6467 NPC269398
Remote Similarity 0.6467 NPC263493
Remote Similarity 0.6467 NPC315051
Remote Similarity 0.6463 NPC474473
Remote Similarity 0.6463 NPC248283
Remote Similarity 0.6462 NPC143516
Remote Similarity 0.646 NPC471051
Remote Similarity 0.646 NPC471052
Remote Similarity 0.646 NPC471053
Remote Similarity 0.6458 NPC81092
Remote Similarity 0.6458 NPC116057
Remote Similarity 0.6458 NPC472413
Remote Similarity 0.6458 NPC103605
Remote Similarity 0.6456 NPC161827
Remote Similarity 0.6454 NPC46427
Remote Similarity 0.6443 NPC77992
Remote Similarity 0.6442 NPC214960
Remote Similarity 0.6442 NPC279527
Remote Similarity 0.6438 NPC471527
Remote Similarity 0.6433 NPC307396
Remote Similarity 0.6429 NPC248462
Remote Similarity 0.6429 NPC314192
Remote Similarity 0.6429 NPC33168
Remote Similarity 0.6424 NPC22082
Remote Similarity 0.6424 NPC186284
Remote Similarity 0.6419 NPC300299
Remote Similarity 0.6415 NPC29285
Remote Similarity 0.6414 NPC300315
Remote Similarity 0.641 NPC233702
Remote Similarity 0.6408 NPC317758
Remote Similarity 0.6406 NPC136810
Remote Similarity 0.6406 NPC133809
Remote Similarity 0.6406 NPC128248
Remote Similarity 0.6405 NPC314114
Remote Similarity 0.6405 NPC262077
Remote Similarity 0.64 NPC58674
Remote Similarity 0.64 NPC471316
Remote Similarity 0.6398 NPC225319
Remote Similarity 0.6398 NPC143457

Drug Structure

External Identifiers

TTD   DIB004058
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   21846
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  362.20
ALogP  -1.958
MLogP  3.55
XLogP  6.523
HDA  4
HBD  1
Rotatable Bonds  5
TPSA  52.9
RO5 Violation  1