Drug Information

Drug ID:  NPD6393
Drug Name:  
Molecular Formula:  C25H36N4O2
Canonical SMILES:  CC(Oc1ccccc1N1CCN(CC1)Cc1ccc(n1C)CN1CCCCC1=O)C
Standard InCHI:  InChI=1S/C25H36N4O2/c1-20(2)31-24-9-5-4-8-23(24)28-16-14-27(15-17-28)18-21-11-12-22(26(21)3)19-29-13-7-6-10-25(29)30/h4-5,8-9,11-12,20H,6-7,10,13-19H2,1-3H3
Standard InCHIKey:  BLFPEKXTSDYQOQ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6393

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 0.7676 NPC118776
Intermediate Similarity 0.7438 NPC264176
Intermediate Similarity 0.7438 NPC472098
Intermediate Similarity 0.7435 NPC110741
Intermediate Similarity 0.7377 NPC1527
Intermediate Similarity 0.7327 NPC287208
Intermediate Similarity 0.7295 NPC305984
Intermediate Similarity 0.7291 NPC469589
Intermediate Similarity 0.7277 NPC316403
Intermediate Similarity 0.7248 NPC474183
Intermediate Similarity 0.7243 NPC476518
Intermediate Similarity 0.723 NPC186351
Intermediate Similarity 0.7228 NPC472111
Intermediate Similarity 0.7222 NPC329631
Intermediate Similarity 0.7211 NPC219963
Intermediate Similarity 0.7204 NPC121658
Intermediate Similarity 0.7204 NPC14651
Intermediate Similarity 0.719 NPC472099
Intermediate Similarity 0.7188 NPC20249
Intermediate Similarity 0.7143 NPC313804
Intermediate Similarity 0.7143 NPC315804
Intermediate Similarity 0.7123 NPC184680
Intermediate Similarity 0.712 NPC266551
Intermediate Similarity 0.712 NPC161887
Intermediate Similarity 0.712 NPC118511
Intermediate Similarity 0.7115 NPC50562
Intermediate Similarity 0.7091 NPC470785
Intermediate Similarity 0.7081 NPC152768
Intermediate Similarity 0.7081 NPC67658
Intermediate Similarity 0.7081 NPC148183
Intermediate Similarity 0.7079 NPC295898
Intermediate Similarity 0.7074 NPC111624
Intermediate Similarity 0.707 NPC257851
Intermediate Similarity 0.7062 NPC168209
Intermediate Similarity 0.7059 NPC471736
Intermediate Similarity 0.703 NPC470586
Intermediate Similarity 0.7028 NPC128115
Intermediate Similarity 0.702 NPC226202
Intermediate Similarity 0.7014 NPC470784
Intermediate Similarity 0.7014 NPC303658
Intermediate Similarity 0.7011 NPC285635
Intermediate Similarity 0.7 NPC286195
Intermediate Similarity 0.7 NPC267928
Remote Similarity 0.699 NPC308392
Remote Similarity 0.699 NPC82548
Remote Similarity 0.6986 NPC476287
Remote Similarity 0.6973 NPC177404
Remote Similarity 0.6963 NPC175150
Remote Similarity 0.6963 NPC243633
Remote Similarity 0.6961 NPC475774
Remote Similarity 0.6957 NPC174672
Remote Similarity 0.6957 NPC174758
Remote Similarity 0.6948 NPC323969
Remote Similarity 0.6935 NPC198673
Remote Similarity 0.6934 NPC197141
Remote Similarity 0.6923 NPC26872
Remote Similarity 0.6913 NPC472435
Remote Similarity 0.6909 NPC141053
Remote Similarity 0.6905 NPC469592
Remote Similarity 0.6905 NPC471080
Remote Similarity 0.6902 NPC26850
Remote Similarity 0.6898 NPC21638
Remote Similarity 0.6897 NPC472436
Remote Similarity 0.6881 NPC168911
Remote Similarity 0.6878 NPC476138
Remote Similarity 0.6878 NPC245816
Remote Similarity 0.6869 NPC134079
Remote Similarity 0.6868 NPC284348
Remote Similarity 0.6858 NPC472434
Remote Similarity 0.6845 NPC118832
Remote Similarity 0.6845 NPC47059
Remote Similarity 0.6845 NPC264166
Remote Similarity 0.6845 NPC329708
Remote Similarity 0.6845 NPC274291
Remote Similarity 0.6845 NPC165349
Remote Similarity 0.6842 NPC258773
Remote Similarity 0.683 NPC477586
Remote Similarity 0.683 NPC477585
Remote Similarity 0.683 NPC477588
Remote Similarity 0.683 NPC477590
Remote Similarity 0.6825 NPC74562
Remote Similarity 0.6825 NPC316181
Remote Similarity 0.6825 NPC151781
Remote Similarity 0.6822 NPC17565
Remote Similarity 0.6814 NPC19872
Remote Similarity 0.681 NPC146418
Remote Similarity 0.6804 NPC311906
Remote Similarity 0.6798 NPC239954
Remote Similarity 0.6798 NPC127085
Remote Similarity 0.6796 NPC257142
Remote Similarity 0.6788 NPC14325
Remote Similarity 0.6788 NPC283152
Remote Similarity 0.6788 NPC28848
Remote Similarity 0.6788 NPC211997
Remote Similarity 0.6787 NPC473186
Remote Similarity 0.6787 NPC469554
Remote Similarity 0.6777 NPC94157
Remote Similarity 0.6777 NPC26679
Remote Similarity 0.6776 NPC469594
Remote Similarity 0.6774 NPC65277
Remote Similarity 0.6768 NPC206251
Remote Similarity 0.6768 NPC74382
Remote Similarity 0.6766 NPC84853
Remote Similarity 0.6765 NPC187558
Remote Similarity 0.6762 NPC471304
Remote Similarity 0.6761 NPC274982
Remote Similarity 0.676 NPC470394
Remote Similarity 0.676 NPC470403
Remote Similarity 0.676 NPC470404
Remote Similarity 0.6754 NPC471648
Remote Similarity 0.6741 NPC477587
Remote Similarity 0.6741 NPC477589
Remote Similarity 0.674 NPC75179
Remote Similarity 0.6736 NPC134586
Remote Similarity 0.6732 NPC329793
Remote Similarity 0.6731 NPC472286
Remote Similarity 0.6731 NPC472287
Remote Similarity 0.6727 NPC194740
Remote Similarity 0.6727 NPC314954
Remote Similarity 0.6726 NPC39370
Remote Similarity 0.6717 NPC66210
Remote Similarity 0.6701 NPC320394
Remote Similarity 0.6701 NPC258480
Remote Similarity 0.6699 NPC53344
Remote Similarity 0.6698 NPC131885
Remote Similarity 0.6685 NPC470395
Remote Similarity 0.6684 NPC312872
Remote Similarity 0.6683 NPC475190
Remote Similarity 0.6682 NPC157931
Remote Similarity 0.6682 NPC290689
Remote Similarity 0.6682 NPC269367
Remote Similarity 0.6667 NPC315257
Remote Similarity 0.6667 NPC288987
Remote Similarity 0.6667 NPC472107
Remote Similarity 0.6667 NPC26543
Remote Similarity 0.6667 NPC42591
Remote Similarity 0.6667 NPC475910
Remote Similarity 0.6667 NPC79062
Remote Similarity 0.6652 NPC471762
Remote Similarity 0.6652 NPC99891
Remote Similarity 0.6652 NPC66777
Remote Similarity 0.6651 NPC474145
Remote Similarity 0.6651 NPC475841
Remote Similarity 0.665 NPC143533
Remote Similarity 0.665 NPC224327
Remote Similarity 0.6649 NPC25899
Remote Similarity 0.6638 NPC133609
Remote Similarity 0.6637 NPC101543
Remote Similarity 0.6636 NPC319232
Remote Similarity 0.6636 NPC24370
Remote Similarity 0.6636 NPC132642
Remote Similarity 0.6635 NPC185782
Remote Similarity 0.6633 NPC311858
Remote Similarity 0.6631 NPC116573
Remote Similarity 0.6623 NPC72905
Remote Similarity 0.662 NPC96321
Remote Similarity 0.662 NPC473041
Remote Similarity 0.662 NPC314270
Remote Similarity 0.6614 NPC79911
Remote Similarity 0.6602 NPC4071
Remote Similarity 0.6602 NPC476578
Remote Similarity 0.6602 NPC220408
Remote Similarity 0.6602 NPC476582
Remote Similarity 0.6592 NPC476999
Remote Similarity 0.6592 NPC475253
Remote Similarity 0.6583 NPC241025
Remote Similarity 0.6575 NPC216612
Remote Similarity 0.6573 NPC187501
Remote Similarity 0.657 NPC329747
Remote Similarity 0.6567 NPC111602
Remote Similarity 0.6567 NPC63199
Remote Similarity 0.6567 NPC102338
Remote Similarity 0.6567 NPC196251
Remote Similarity 0.6567 NPC242928
Remote Similarity 0.6564 NPC288943
Remote Similarity 0.6562 NPC196718
Remote Similarity 0.6561 NPC120798
Remote Similarity 0.6558 NPC16066
Remote Similarity 0.6558 NPC477979
Remote Similarity 0.6553 NPC212213
Remote Similarity 0.6552 NPC469961
Remote Similarity 0.655 NPC478077
Remote Similarity 0.655 NPC204385
Remote Similarity 0.6548 NPC15840
Remote Similarity 0.6548 NPC168486
Remote Similarity 0.6548 NPC222592
Remote Similarity 0.6545 NPC254700
Remote Similarity 0.654 NPC313189
Remote Similarity 0.6538 NPC189079
Remote Similarity 0.6537 NPC245916
Remote Similarity 0.6535 NPC475816
Remote Similarity 0.6533 NPC220852
Remote Similarity 0.6533 NPC473105
Remote Similarity 0.6533 NPC472119
Remote Similarity 0.6533 NPC323752
Remote Similarity 0.6532 NPC478078
Remote Similarity 0.6532 NPC304307
Remote Similarity 0.6532 NPC118559
Remote Similarity 0.6532 NPC124920
Remote Similarity 0.6532 NPC34580

Drug Structure

External Identifiers

TTD   DNC011854
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9910257
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  424.28
ALogP  -1.0548
MLogP  3.55
XLogP  3.454
HDA  5
HBD  0
Rotatable Bonds  10
TPSA  40.95
RO5 Violation  0