Drug Information

Drug ID:  NPD6038
Drug Name:  
Molecular Formula:  C24H32N2O
Canonical SMILES:  CC1CCCC(N1CCCN=C(C(c1ccccc1)c1ccccc1)O)C
Standard InCHI:  InChI=1S/C24H32N2O/c1-19-11-9-12-20(2)26(19)18-10-17-25-24(27)23(21-13-5-3-6-14-21)22-15-7-4-8-16-22/h3-8,13-16,19-20,23H,9-12,17-18H2,1-2H3,(H,25,27)
Standard InCHIKey:  BPZBEIHSHWNWTE-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6038

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 0.83 NPC172128
Intermediate Similarity 0.8173 NPC311242
Intermediate Similarity 0.8077 NPC25565
Intermediate Similarity 0.8018 NPC292758
Intermediate Similarity 0.8018 NPC65855
Intermediate Similarity 0.8 NPC473501
Intermediate Similarity 0.8 NPC475439
Intermediate Similarity 0.7981 NPC161972
Intermediate Similarity 0.7981 NPC303045
Intermediate Similarity 0.7845 NPC470544
Intermediate Similarity 0.7778 NPC470545
Intermediate Similarity 0.7767 NPC209764
Intermediate Similarity 0.7767 NPC74936
Intermediate Similarity 0.7767 NPC159178
Intermediate Similarity 0.7767 NPC141139
Intermediate Similarity 0.7767 NPC121872
Intermediate Similarity 0.7767 NPC471307
Intermediate Similarity 0.7767 NPC78041
Intermediate Similarity 0.775 NPC109151
Intermediate Similarity 0.7712 NPC470546
Intermediate Similarity 0.7692 NPC226438
Intermediate Similarity 0.767 NPC470877
Intermediate Similarity 0.7664 NPC33168
Intermediate Similarity 0.7642 NPC58674
Intermediate Similarity 0.7596 NPC316108
Intermediate Similarity 0.7568 NPC224610
Intermediate Similarity 0.7568 NPC194390
Intermediate Similarity 0.7568 NPC113326
Intermediate Similarity 0.7568 NPC88267
Intermediate Similarity 0.7547 NPC471309
Intermediate Similarity 0.7521 NPC71684
Intermediate Similarity 0.7521 NPC33742
Intermediate Similarity 0.75 NPC211551
Intermediate Similarity 0.7436 NPC35850
Intermediate Similarity 0.7436 NPC276949
Intermediate Similarity 0.7358 NPC470926
Intermediate Similarity 0.7308 NPC471638
Intermediate Similarity 0.725 NPC82963
Intermediate Similarity 0.7244 NPC473322
Intermediate Similarity 0.7238 NPC12429
Intermediate Similarity 0.7212 NPC203076
Intermediate Similarity 0.72 NPC307020
Intermediate Similarity 0.719 NPC311737
Intermediate Similarity 0.719 NPC38458
Intermediate Similarity 0.7179 NPC319579
Intermediate Similarity 0.7179 NPC474149
Intermediate Similarity 0.7167 NPC317254
Intermediate Similarity 0.7154 NPC3202
Intermediate Similarity 0.7154 NPC476990
Intermediate Similarity 0.7143 NPC214200
Intermediate Similarity 0.7143 NPC469457
Intermediate Similarity 0.7143 NPC228400
Intermediate Similarity 0.7132 NPC255447
Intermediate Similarity 0.713 NPC327481
Intermediate Similarity 0.7129 NPC192623
Intermediate Similarity 0.7109 NPC111428
Intermediate Similarity 0.7103 NPC258627
Intermediate Similarity 0.7099 NPC132847
Intermediate Similarity 0.7097 NPC202521
Intermediate Similarity 0.7083 NPC118202
Intermediate Similarity 0.7077 NPC246913
Intermediate Similarity 0.7063 NPC285394
Intermediate Similarity 0.7059 NPC231986
Intermediate Similarity 0.7059 NPC474584
Intermediate Similarity 0.704 NPC291027
Intermediate Similarity 0.704 NPC169485
Intermediate Similarity 0.704 NPC317474
Intermediate Similarity 0.704 NPC213126
Intermediate Similarity 0.704 NPC84281
Intermediate Similarity 0.704 NPC252878
Intermediate Similarity 0.7037 NPC245259
Intermediate Similarity 0.7018 NPC471310
Intermediate Similarity 0.7018 NPC471317
Intermediate Similarity 0.7016 NPC45777
Intermediate Similarity 0.7016 NPC477061
Intermediate Similarity 0.7008 NPC101719
Intermediate Similarity 0.7008 NPC47667
Intermediate Similarity 0.7 NPC89769
Intermediate Similarity 0.7 NPC259665
Intermediate Similarity 0.7 NPC126859
Remote Similarity 0.6992 NPC127741
Remote Similarity 0.699 NPC14326
Remote Similarity 0.6984 NPC6975
Remote Similarity 0.6984 NPC46427
Remote Similarity 0.6983 NPC45033
Remote Similarity 0.6981 NPC198747
Remote Similarity 0.6977 NPC66177
Remote Similarity 0.6977 NPC268763
Remote Similarity 0.6977 NPC8305
Remote Similarity 0.6967 NPC239357
Remote Similarity 0.6963 NPC243162
Remote Similarity 0.696 NPC273830
Remote Similarity 0.6953 NPC477937
Remote Similarity 0.6949 NPC258056
Remote Similarity 0.6935 NPC283760
Remote Similarity 0.6929 NPC222466
Remote Similarity 0.6916 NPC325441
Remote Similarity 0.6903 NPC12730
Remote Similarity 0.6897 NPC167336
Remote Similarity 0.6897 NPC473418
Remote Similarity 0.6889 NPC153007
Remote Similarity 0.688 NPC200964
Remote Similarity 0.6875 NPC4974
Remote Similarity 0.687 NPC202613
Remote Similarity 0.6864 NPC96224
Remote Similarity 0.6864 NPC24101
Remote Similarity 0.6855 NPC310467
Remote Similarity 0.6847 NPC329430
Remote Similarity 0.6846 NPC40488
Remote Similarity 0.6846 NPC469666
Remote Similarity 0.6842 NPC474582
Remote Similarity 0.6838 NPC474804
Remote Similarity 0.6838 NPC191215
Remote Similarity 0.6838 NPC231705
Remote Similarity 0.6838 NPC476989
Remote Similarity 0.6838 NPC274089
Remote Similarity 0.6838 NPC474973
Remote Similarity 0.6838 NPC130898
Remote Similarity 0.6822 NPC473031
Remote Similarity 0.6807 NPC158854
Remote Similarity 0.6797 NPC22746
Remote Similarity 0.6794 NPC124802
Remote Similarity 0.6794 NPC200589
Remote Similarity 0.6783 NPC239854
Remote Similarity 0.678 NPC142297
Remote Similarity 0.6774 NPC169328
Remote Similarity 0.6774 NPC254088
Remote Similarity 0.6769 NPC319766
Remote Similarity 0.6767 NPC313663
Remote Similarity 0.6765 NPC224544
Remote Similarity 0.6762 NPC477770
Remote Similarity 0.6752 NPC143516
Remote Similarity 0.6748 NPC188010
Remote Similarity 0.6746 NPC478016
Remote Similarity 0.6746 NPC478014
Remote Similarity 0.6746 NPC478015
Remote Similarity 0.6724 NPC164859
Remote Similarity 0.6723 NPC153690
Remote Similarity 0.6721 NPC474544
Remote Similarity 0.6721 NPC1986
Remote Similarity 0.672 NPC237420
Remote Similarity 0.6719 NPC35996
Remote Similarity 0.6696 NPC316797
Remote Similarity 0.6694 NPC315276
Remote Similarity 0.6694 NPC285926
Remote Similarity 0.6694 NPC14672
Remote Similarity 0.6692 NPC246079
Remote Similarity 0.6692 NPC257390
Remote Similarity 0.6692 NPC476249
Remote Similarity 0.6692 NPC325479
Remote Similarity 0.6692 NPC326966
Remote Similarity 0.6691 NPC132636
Remote Similarity 0.6691 NPC473922
Remote Similarity 0.6667 NPC212850
Remote Similarity 0.6667 NPC150254
Remote Similarity 0.6667 NPC271808
Remote Similarity 0.6667 NPC472100
Remote Similarity 0.6667 NPC161069
Remote Similarity 0.6667 NPC226778
Remote Similarity 0.6667 NPC147000
Remote Similarity 0.6667 NPC189724
Remote Similarity 0.6667 NPC265521
Remote Similarity 0.6667 NPC205652
Remote Similarity 0.6667 NPC69496
Remote Similarity 0.6667 NPC83289
Remote Similarity 0.6667 NPC300315
Remote Similarity 0.6667 NPC304761
Remote Similarity 0.6643 NPC314114
Remote Similarity 0.6642 NPC163392
Remote Similarity 0.6642 NPC239762
Remote Similarity 0.6642 NPC244866
Remote Similarity 0.6638 NPC291610
Remote Similarity 0.6638 NPC318154
Remote Similarity 0.6636 NPC3210
Remote Similarity 0.6635 NPC164449
Remote Similarity 0.6635 NPC184030
Remote Similarity 0.6634 NPC189371
Remote Similarity 0.662 NPC254798
Remote Similarity 0.6617 NPC130309
Remote Similarity 0.6615 NPC472414
Remote Similarity 0.6614 NPC321133
Remote Similarity 0.6614 NPC190663
Remote Similarity 0.661 NPC474695
Remote Similarity 0.6604 NPC104070
Remote Similarity 0.6596 NPC247298
Remote Similarity 0.6596 NPC475578
Remote Similarity 0.6596 NPC16188
Remote Similarity 0.6593 NPC267237
Remote Similarity 0.6591 NPC295478
Remote Similarity 0.6589 NPC471315
Remote Similarity 0.6589 NPC472415
Remote Similarity 0.6589 NPC471314
Remote Similarity 0.6587 NPC314992
Remote Similarity 0.6587 NPC264580
Remote Similarity 0.6587 NPC220698
Remote Similarity 0.6581 NPC178902
Remote Similarity 0.6579 NPC472258
Remote Similarity 0.6569 NPC316906
Remote Similarity 0.6565 NPC278097
Remote Similarity 0.656 NPC2265

Drug Structure

External Identifiers

TTD   DNC011835
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9950970
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  364.25
ALogP  -1.5643
MLogP  3.77
XLogP  8.483
HDA  3
HBD  1
Rotatable Bonds  10
TPSA  35.83
RO5 Violation  1