Drug Information

Drug ID:  NPD3017
Drug Name:  
Molecular Formula:  C18H22N6O
Canonical SMILES:  CC[C@H](CN=c1ccnc([nH]1)c1cc(ccc1O)c1cnn(c1)C)N
Standard InCHI:  InChI=1S/C18H22N6O/c1-3-14(19)10-21-17-6-7-20-18(23-17)15-8-12(4-5-16(15)25)13-9-22-24(2)11-13/h4-9,11,14,25H,3,10,19H2,1-2H3,(H,20,21,23)/t14-/m1/s1
Standard InCHIKey:  SCJXQZZYGYLKJG-CQSZACIVSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3017

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 0.7513 NPC242209
Intermediate Similarity 0.7424 NPC472193
Intermediate Similarity 0.7391 NPC59779
Intermediate Similarity 0.7391 NPC471177
Intermediate Similarity 0.7391 NPC124542
Intermediate Similarity 0.7273 NPC99666
Intermediate Similarity 0.7245 NPC46580
Intermediate Similarity 0.7219 NPC471178
Intermediate Similarity 0.7194 NPC171171
Intermediate Similarity 0.7186 NPC324149
Intermediate Similarity 0.7179 NPC204717
Intermediate Similarity 0.7143 NPC314002
Intermediate Similarity 0.7128 NPC220765
Intermediate Similarity 0.7062 NPC72980
Intermediate Similarity 0.7044 NPC78767
Intermediate Similarity 0.7044 NPC473814
Intermediate Similarity 0.701 NPC96890
Remote Similarity 0.6995 NPC194967
Remote Similarity 0.6984 NPC97367
Remote Similarity 0.6981 NPC128084
Remote Similarity 0.6971 NPC475070
Remote Similarity 0.697 NPC94943
Remote Similarity 0.6967 NPC11464
Remote Similarity 0.6961 NPC77555
Remote Similarity 0.6961 NPC74153
Remote Similarity 0.6959 NPC473317
Remote Similarity 0.6946 NPC93390
Remote Similarity 0.6923 NPC184964
Remote Similarity 0.6919 NPC80596
Remote Similarity 0.6919 NPC190007
Remote Similarity 0.6895 NPC130570
Remote Similarity 0.6895 NPC473057
Remote Similarity 0.689 NPC470500
Remote Similarity 0.6878 NPC131718
Remote Similarity 0.6872 NPC476465
Remote Similarity 0.6869 NPC212535
Remote Similarity 0.6864 NPC125597
Remote Similarity 0.6814 NPC473821
Remote Similarity 0.6814 NPC106937
Remote Similarity 0.6806 NPC194640
Remote Similarity 0.6806 NPC183407
Remote Similarity 0.6796 NPC156704
Remote Similarity 0.6794 NPC470678
Remote Similarity 0.6792 NPC477111
Remote Similarity 0.6777 NPC175602
Remote Similarity 0.6777 NPC477113
Remote Similarity 0.6768 NPC271792
Remote Similarity 0.6761 NPC61038
Remote Similarity 0.6759 NPC470549
Remote Similarity 0.6744 NPC471603
Remote Similarity 0.6736 NPC474561
Remote Similarity 0.6736 NPC49954
Remote Similarity 0.6732 NPC307963
Remote Similarity 0.6732 NPC329541
Remote Similarity 0.6731 NPC476167
Remote Similarity 0.673 NPC285558
Remote Similarity 0.6728 NPC170114
Remote Similarity 0.6726 NPC180504
Remote Similarity 0.6719 NPC102423
Remote Similarity 0.6714 NPC18348
Remote Similarity 0.6713 NPC266931
Remote Similarity 0.67 NPC472289
Remote Similarity 0.6699 NPC45459
Remote Similarity 0.6699 NPC315491
Remote Similarity 0.6699 NPC326634
Remote Similarity 0.6697 NPC162748
Remote Similarity 0.6684 NPC313791
Remote Similarity 0.6683 NPC192315
Remote Similarity 0.6682 NPC319232
Remote Similarity 0.6682 NPC24370
Remote Similarity 0.6682 NPC53144
Remote Similarity 0.6667 NPC282231
Remote Similarity 0.6667 NPC76748
Remote Similarity 0.6667 NPC110182
Remote Similarity 0.6652 NPC477861
Remote Similarity 0.6651 NPC62995
Remote Similarity 0.6651 NPC5145
Remote Similarity 0.6649 NPC108469
Remote Similarity 0.6636 NPC207866
Remote Similarity 0.6636 NPC477610
Remote Similarity 0.6635 NPC243834
Remote Similarity 0.6635 NPC70956
Remote Similarity 0.6635 NPC153042
Remote Similarity 0.6634 NPC92111
Remote Similarity 0.6621 NPC469727
Remote Similarity 0.6621 NPC304926
Remote Similarity 0.6621 NPC476041
Remote Similarity 0.6619 NPC121772
Remote Similarity 0.6618 NPC246700
Remote Similarity 0.6618 NPC296527
Remote Similarity 0.6618 NPC128751
Remote Similarity 0.6618 NPC32771
Remote Similarity 0.6615 NPC63751
Remote Similarity 0.6615 NPC279918
Remote Similarity 0.6614 NPC73952
Remote Similarity 0.6614 NPC259644
Remote Similarity 0.6614 NPC469763
Remote Similarity 0.6614 NPC469760
Remote Similarity 0.6614 NPC25008
Remote Similarity 0.6614 NPC469765
Remote Similarity 0.6614 NPC469786
Remote Similarity 0.6607 NPC2497
Remote Similarity 0.6605 NPC476116
Remote Similarity 0.6604 NPC200836
Remote Similarity 0.6603 NPC306376
Remote Similarity 0.6599 NPC259545
Remote Similarity 0.6599 NPC474409
Remote Similarity 0.6593 NPC326363
Remote Similarity 0.6591 NPC477609
Remote Similarity 0.659 NPC316981
Remote Similarity 0.6588 NPC232727
Remote Similarity 0.6587 NPC13880
Remote Similarity 0.6587 NPC251090
Remote Similarity 0.6585 NPC469497
Remote Similarity 0.6585 NPC106833
Remote Similarity 0.6579 NPC212376
Remote Similarity 0.6579 NPC70922
Remote Similarity 0.6579 NPC75540
Remote Similarity 0.6579 NPC80597
Remote Similarity 0.6579 NPC211572
Remote Similarity 0.6575 NPC477110
Remote Similarity 0.6564 NPC160105
Remote Similarity 0.6561 NPC213530
Remote Similarity 0.6561 NPC193267
Remote Similarity 0.6557 NPC475085
Remote Similarity 0.6557 NPC291535
Remote Similarity 0.6557 NPC475112
Remote Similarity 0.6555 NPC224928
Remote Similarity 0.6555 NPC314882
Remote Similarity 0.6552 NPC15102
Remote Similarity 0.655 NPC232340
Remote Similarity 0.655 NPC42979
Remote Similarity 0.655 NPC88363
Remote Similarity 0.6546 NPC311276
Remote Similarity 0.654 NPC249040
Remote Similarity 0.654 NPC213308
Remote Similarity 0.6535 NPC48938
Remote Similarity 0.6533 NPC132631
Remote Similarity 0.6533 NPC224764
Remote Similarity 0.6533 NPC103687
Remote Similarity 0.6516 NPC264285
Remote Similarity 0.6515 NPC34508
Remote Similarity 0.6515 NPC314603
Remote Similarity 0.6515 NPC471294
Remote Similarity 0.6508 NPC105818
Remote Similarity 0.6508 NPC24678
Remote Similarity 0.6507 NPC323752
Remote Similarity 0.6502 NPC84478
Remote Similarity 0.65 NPC59269
Remote Similarity 0.65 NPC151939
Remote Similarity 0.6498 NPC85273
Remote Similarity 0.6497 NPC314940
Remote Similarity 0.6497 NPC194411
Remote Similarity 0.6497 NPC164664
Remote Similarity 0.6497 NPC473764
Remote Similarity 0.6488 NPC254762
Remote Similarity 0.6485 NPC144114
Remote Similarity 0.648 NPC54988
Remote Similarity 0.648 NPC49217
Remote Similarity 0.6479 NPC211813
Remote Similarity 0.6478 NPC325976
Remote Similarity 0.6468 NPC215795
Remote Similarity 0.6468 NPC176199
Remote Similarity 0.6459 NPC133366
Remote Similarity 0.6458 NPC469785
Remote Similarity 0.6453 NPC295452
Remote Similarity 0.6453 NPC39092
Remote Similarity 0.6453 NPC171393
Remote Similarity 0.6447 NPC201700
Remote Similarity 0.6442 NPC304187
Remote Similarity 0.6442 NPC477167
Remote Similarity 0.6442 NPC473342
Remote Similarity 0.6442 NPC477166
Remote Similarity 0.6442 NPC471448
Remote Similarity 0.6436 NPC300688
Remote Similarity 0.6435 NPC183777
Remote Similarity 0.6432 NPC6215
Remote Similarity 0.6429 NPC310118
Remote Similarity 0.6429 NPC222018
Remote Similarity 0.6425 NPC95783
Remote Similarity 0.6425 NPC3715
Remote Similarity 0.6425 NPC469762
Remote Similarity 0.6422 NPC309845
Remote Similarity 0.6422 NPC123976
Remote Similarity 0.6422 NPC165495
Remote Similarity 0.6422 NPC184225
Remote Similarity 0.6422 NPC167860
Remote Similarity 0.6418 NPC248454
Remote Similarity 0.6413 NPC269270
Remote Similarity 0.6411 NPC474177
Remote Similarity 0.641 NPC47298
Remote Similarity 0.641 NPC315214
Remote Similarity 0.6408 NPC317030
Remote Similarity 0.6406 NPC475910
Remote Similarity 0.6405 NPC63109
Remote Similarity 0.6404 NPC477608
Remote Similarity 0.6404 NPC477607
Remote Similarity 0.6404 NPC233936
Remote Similarity 0.64 NPC220851
Remote Similarity 0.64 NPC275305

Drug Structure

External Identifiers

TTD   DNC002387
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  338.19
ALogP  -2.7513
MLogP  2.67
XLogP  0.672
HDA  6
HBD  3
Rotatable Bonds  9
TPSA  100.82
RO5 Violation  0