Drug Information

Drug ID:  NPD5425
Drug Name:  NSD-721
Molecular Formula:  C23H19N3O
Canonical SMILES:  N#Cc1ccccc1c1cccc(c1)n1cnc2c1ccc(c2)C(O)(C)C
Standard InCHI:  InChI=1S/C23H19N3O/c1-23(2,27)18-10-11-22-21(13-18)25-15-26(22)19-8-5-7-16(12-19)20-9-4-3-6-17(20)14-24/h3-13,15,27H,1-2H3
Standard InCHIKey:  HLKYSQGBIIIQJN-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5425

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 0.7406 NPC471603
Intermediate Similarity 0.7389 NPC195314
Intermediate Similarity 0.7228 NPC472289
Intermediate Similarity 0.7211 NPC300238
Intermediate Similarity 0.7178 NPC254762
Intermediate Similarity 0.7149 NPC30540
Intermediate Similarity 0.7107 NPC317054
Intermediate Similarity 0.7075 NPC475070
Intermediate Similarity 0.7056 NPC39092
Intermediate Similarity 0.7051 NPC282247
Intermediate Similarity 0.704 NPC313884
Intermediate Similarity 0.704 NPC98371
Intermediate Similarity 0.7021 NPC288445
Intermediate Similarity 0.7009 NPC2497
Intermediate Similarity 0.7009 NPC227908
Remote Similarity 0.6959 NPC242923
Remote Similarity 0.6954 NPC164664
Remote Similarity 0.6933 NPC103687
Remote Similarity 0.6933 NPC132631
Remote Similarity 0.6931 NPC477891
Remote Similarity 0.6927 NPC294620
Remote Similarity 0.692 NPC130570
Remote Similarity 0.6884 NPC208060
Remote Similarity 0.6875 NPC324149
Remote Similarity 0.6872 NPC474916
Remote Similarity 0.687 NPC263937
Remote Similarity 0.687 NPC94428
Remote Similarity 0.686 NPC95783
Remote Similarity 0.6854 NPC54537
Remote Similarity 0.6834 NPC158129
Remote Similarity 0.6829 NPC476319
Remote Similarity 0.6822 NPC211813
Remote Similarity 0.6812 NPC246700
Remote Similarity 0.6804 NPC129721
Remote Similarity 0.6791 NPC200836
Remote Similarity 0.6791 NPC477135
Remote Similarity 0.6786 NPC86078
Remote Similarity 0.6766 NPC171393
Remote Similarity 0.6766 NPC295452
Remote Similarity 0.6765 NPC144114
Remote Similarity 0.6758 NPC5145
Remote Similarity 0.675 NPC105758
Remote Similarity 0.675 NPC476686
Remote Similarity 0.675 NPC476688
Remote Similarity 0.6748 NPC476341
Remote Similarity 0.6748 NPC15102
Remote Similarity 0.6742 NPC31700
Remote Similarity 0.6736 NPC472066
Remote Similarity 0.6736 NPC472067
Remote Similarity 0.6736 NPC472031
Remote Similarity 0.6735 NPC131718
Remote Similarity 0.6734 NPC278874
Remote Similarity 0.6732 NPC48938
Remote Similarity 0.6732 NPC19679
Remote Similarity 0.6726 NPC476041
Remote Similarity 0.6726 NPC304926
Remote Similarity 0.6716 NPC313791
Remote Similarity 0.6716 NPC471294
Remote Similarity 0.6714 NPC265576
Remote Similarity 0.6714 NPC212213
Remote Similarity 0.6714 NPC102008
Remote Similarity 0.6713 NPC53144
Remote Similarity 0.6702 NPC114209
Remote Similarity 0.67 NPC326575
Remote Similarity 0.6697 NPC473362
Remote Similarity 0.6697 NPC166492
Remote Similarity 0.6683 NPC98187
Remote Similarity 0.6683 NPC314394
Remote Similarity 0.6681 NPC187145
Remote Similarity 0.6667 NPC474188
Remote Similarity 0.6667 NPC57398
Remote Similarity 0.6667 NPC308906
Remote Similarity 0.6653 NPC472068
Remote Similarity 0.6652 NPC158055
Remote Similarity 0.6652 NPC156003
Remote Similarity 0.6651 NPC128751
Remote Similarity 0.6651 NPC476121
Remote Similarity 0.6651 NPC476124
Remote Similarity 0.665 NPC81229
Remote Similarity 0.665 NPC317430
Remote Similarity 0.665 NPC56618
Remote Similarity 0.665 NPC150048
Remote Similarity 0.665 NPC255229
Remote Similarity 0.665 NPC203754
Remote Similarity 0.665 NPC134586
Remote Similarity 0.6635 NPC314573
Remote Similarity 0.6635 NPC99666
Remote Similarity 0.6635 NPC171171
Remote Similarity 0.6623 NPC116622
Remote Similarity 0.662 NPC242209
Remote Similarity 0.6619 NPC106833
Remote Similarity 0.6619 NPC469497
Remote Similarity 0.6618 NPC211997
Remote Similarity 0.6618 NPC203635
Remote Similarity 0.6617 NPC194411
Remote Similarity 0.6616 NPC224632
Remote Similarity 0.6615 NPC476219
Remote Similarity 0.6605 NPC476167
Remote Similarity 0.6604 NPC473178
Remote Similarity 0.6604 NPC329541
Remote Similarity 0.6591 NPC71238
Remote Similarity 0.6589 NPC153042
Remote Similarity 0.6587 NPC62510
Remote Similarity 0.6585 NPC133261
Remote Similarity 0.6585 NPC88363
Remote Similarity 0.6585 NPC176199
Remote Similarity 0.6585 NPC215795
Remote Similarity 0.6583 NPC102423
Remote Similarity 0.6582 NPC141353
Remote Similarity 0.6578 NPC150259
Remote Similarity 0.6577 NPC208284
Remote Similarity 0.6573 NPC280638
Remote Similarity 0.657 NPC243058
Remote Similarity 0.6569 NPC472122
Remote Similarity 0.6569 NPC24594
Remote Similarity 0.6567 NPC63751
Remote Similarity 0.656 NPC223427
Remote Similarity 0.6558 NPC239954
Remote Similarity 0.6558 NPC192315
Remote Similarity 0.6542 NPC205403
Remote Similarity 0.6538 NPC204717
Remote Similarity 0.6538 NPC190007
Remote Similarity 0.6535 NPC280548
Remote Similarity 0.6532 NPC85273
Remote Similarity 0.6531 NPC476297
Remote Similarity 0.653 NPC470505
Remote Similarity 0.653 NPC470500
Remote Similarity 0.6526 NPC198673
Remote Similarity 0.652 NPC193267
Remote Similarity 0.652 NPC213530
Remote Similarity 0.652 NPC250178
Remote Similarity 0.652 NPC275305
Remote Similarity 0.652 NPC37423
Remote Similarity 0.6517 NPC49217
Remote Similarity 0.6515 NPC230869
Remote Similarity 0.6507 NPC94943
Remote Similarity 0.6507 NPC314002
Remote Similarity 0.6502 NPC54981
Remote Similarity 0.65 NPC476118
Remote Similarity 0.65 NPC478182
Remote Similarity 0.65 NPC475288
Remote Similarity 0.6497 NPC51054
Remote Similarity 0.6494 NPC214980
Remote Similarity 0.649 NPC220765
Remote Similarity 0.6489 NPC250835
Remote Similarity 0.6484 NPC475774
Remote Similarity 0.6481 NPC168911
Remote Similarity 0.6481 NPC69843
Remote Similarity 0.648 NPC73952
Remote Similarity 0.648 NPC25008
Remote Similarity 0.648 NPC469763
Remote Similarity 0.648 NPC259644
Remote Similarity 0.648 NPC469786
Remote Similarity 0.648 NPC469765
Remote Similarity 0.648 NPC469760
Remote Similarity 0.6476 NPC90415
Remote Similarity 0.6473 NPC15840
Remote Similarity 0.6473 NPC187827
Remote Similarity 0.6473 NPC472105
Remote Similarity 0.6471 NPC474409
Remote Similarity 0.6468 NPC469308
Remote Similarity 0.6466 NPC107160
Remote Similarity 0.6466 NPC6215
Remote Similarity 0.646 NPC62995
Remote Similarity 0.6459 NPC284678
Remote Similarity 0.6456 NPC68354
Remote Similarity 0.6456 NPC59269
Remote Similarity 0.6455 NPC314648
Remote Similarity 0.6455 NPC472259
Remote Similarity 0.6453 NPC21461
Remote Similarity 0.6452 NPC32200
Remote Similarity 0.6452 NPC476175
Remote Similarity 0.645 NPC470203
Remote Similarity 0.6447 NPC80597
Remote Similarity 0.6447 NPC212376
Remote Similarity 0.6447 NPC70922
Remote Similarity 0.6447 NPC75540
Remote Similarity 0.6447 NPC211572
Remote Similarity 0.6446 NPC107836
Remote Similarity 0.6445 NPC46580
Remote Similarity 0.6443 NPC470111
Remote Similarity 0.6441 NPC82548
Remote Similarity 0.6439 NPC189812
Remote Similarity 0.6439 NPC469938
Remote Similarity 0.6439 NPC329688
Remote Similarity 0.6437 NPC63109
Remote Similarity 0.6436 NPC474561
Remote Similarity 0.6436 NPC49954
Remote Similarity 0.6435 NPC77555
Remote Similarity 0.6432 NPC92796
Remote Similarity 0.6432 NPC135141
Remote Similarity 0.6429 NPC188387
Remote Similarity 0.6429 NPC473189
Remote Similarity 0.6429 NPC163421
Remote Similarity 0.6429 NPC469975
Remote Similarity 0.6425 NPC472443
Remote Similarity 0.6425 NPC475841
Remote Similarity 0.6425 NPC474145
Remote Similarity 0.6422 NPC176538
Remote Similarity 0.6422 NPC249040

Drug Structure

External Identifiers

TTD   DIB009953
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  353.15
ALogP  0.1817
MLogP  3.55
XLogP  6.277
HDA  4
HBD  1
Rotatable Bonds  6
TPSA  61.32
RO5 Violation  1