Drug Information

Drug ID:  NPD1059
Drug Name:  UR-63325
Molecular Formula:  C13H17N5O
Canonical SMILES:  CNC1CN(C1)c1nc(=N)[nH]c2c1oc1c2CCC1
Standard InCHI:  InChI=1S/C13H17N5O/c1-15-7-5-18(6-7)12-11-10(16-13(14)17-12)8-3-2-4-9(8)19-11/h7,15H,2-6H2,1H3,(H2,14,16,17)
Standard InCHIKey:  WUSKTVHULHXVSO-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1059

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
Remote Similarity 0.6884 NPC471197
Remote Similarity 0.6852 NPC471198
Remote Similarity 0.6825 NPC285192
Remote Similarity 0.6774 NPC248601
Remote Similarity 0.662 NPC471155
Remote Similarity 0.662 NPC470786
Remote Similarity 0.6589 NPC270241
Remote Similarity 0.6573 NPC225400
Remote Similarity 0.6542 NPC472538
Remote Similarity 0.6517 NPC197335
Remote Similarity 0.65 NPC15384
Remote Similarity 0.65 NPC244425
Remote Similarity 0.6485 NPC314659
Remote Similarity 0.6471 NPC87391
Remote Similarity 0.6411 NPC198401
Remote Similarity 0.6288 NPC471762
Remote Similarity 0.6277 NPC102593
Remote Similarity 0.6277 NPC196718
Remote Similarity 0.625 NPC295548
Remote Similarity 0.6217 NPC66777
Remote Similarity 0.6217 NPC194740
Remote Similarity 0.6195 NPC270301
Remote Similarity 0.6174 NPC257851
Remote Similarity 0.6174 NPC157931
Remote Similarity 0.615 NPC472539
Remote Similarity 0.615 NPC472540
Remote Similarity 0.615 NPC470787
Remote Similarity 0.6136 NPC329567
Remote Similarity 0.6136 NPC330683
Remote Similarity 0.6121 NPC472542
Remote Similarity 0.6121 NPC472541
Remote Similarity 0.6116 NPC50511
Remote Similarity 0.6114 NPC22476
Remote Similarity 0.6106 NPC235194
Remote Similarity 0.6078 NPC8467
Remote Similarity 0.6077 NPC150308
Remote Similarity 0.6065 NPC106118
Remote Similarity 0.605 NPC299582
Remote Similarity 0.6039 NPC28368
Remote Similarity 0.6034 NPC187145
Remote Similarity 0.603 NPC257763
Remote Similarity 0.6019 NPC100863
Remote Similarity 0.6019 NPC475761
Remote Similarity 0.6019 NPC112937
Remote Similarity 0.6018 NPC478075
Remote Similarity 0.6017 NPC122886
Remote Similarity 0.6009 NPC214368
Remote Similarity 0.6 NPC475607
Remote Similarity 0.599 NPC475685
Remote Similarity 0.599 NPC129486
Remote Similarity 0.5982 NPC146418
Remote Similarity 0.5975 NPC329631
Remote Similarity 0.5973 NPC313280
Remote Similarity 0.5971 NPC474081
Remote Similarity 0.5965 NPC303658
Remote Similarity 0.5962 NPC92803
Remote Similarity 0.5962 NPC472163
Remote Similarity 0.5957 NPC260434
Remote Similarity 0.5951 NPC475594
Remote Similarity 0.5948 NPC115588
Remote Similarity 0.5939 NPC219397
Remote Similarity 0.5939 NPC288987
Remote Similarity 0.5921 NPC223189
Remote Similarity 0.5915 NPC45389
Remote Similarity 0.5911 NPC244543
Remote Similarity 0.5905 NPC122436
Remote Similarity 0.5904 NPC258048
Remote Similarity 0.5903 NPC314817
Remote Similarity 0.5903 NPC316297
Remote Similarity 0.5903 NPC66191
Remote Similarity 0.5902 NPC475532
Remote Similarity 0.59 NPC93653
Remote Similarity 0.5897 NPC478078
Remote Similarity 0.5893 NPC475133
Remote Similarity 0.5891 NPC471130
Remote Similarity 0.5882 NPC41216
Remote Similarity 0.5874 NPC165285
Remote Similarity 0.5869 NPC18890
Remote Similarity 0.5865 NPC474041
Remote Similarity 0.5862 NPC471652
Remote Similarity 0.5859 NPC320751
Remote Similarity 0.5856 NPC473422
Remote Similarity 0.5854 NPC165964
Remote Similarity 0.5854 NPC471648
Remote Similarity 0.5844 NPC323969
Remote Similarity 0.5833 NPC50562
Remote Similarity 0.5826 NPC148889
Remote Similarity 0.5826 NPC471199
Remote Similarity 0.5825 NPC73280
Remote Similarity 0.5823 NPC303374
Remote Similarity 0.5822 NPC473815
Remote Similarity 0.5809 NPC101350
Remote Similarity 0.5808 NPC470002
Remote Similarity 0.5808 NPC67658
Remote Similarity 0.5808 NPC470001
Remote Similarity 0.58 NPC53534
Remote Similarity 0.5797 NPC17698
Remote Similarity 0.5792 NPC88970
Remote Similarity 0.5785 NPC87714
Remote Similarity 0.5785 NPC475147
Remote Similarity 0.5783 NPC305984
Remote Similarity 0.5777 NPC85482
Remote Similarity 0.5771 NPC301163
Remote Similarity 0.5768 NPC240384
Remote Similarity 0.5768 NPC235685
Remote Similarity 0.5767 NPC471196
Remote Similarity 0.5767 NPC471195
Remote Similarity 0.5767 NPC473569
Remote Similarity 0.5762 NPC283810
Remote Similarity 0.5762 NPC5167
Remote Similarity 0.5762 NPC85613
Remote Similarity 0.5759 NPC195787
Remote Similarity 0.5759 NPC246140
Remote Similarity 0.5756 NPC66490
Remote Similarity 0.575 NPC208898
Remote Similarity 0.5742 NPC14849
Remote Similarity 0.5741 NPC1820
Remote Similarity 0.5741 NPC203628
Remote Similarity 0.574 NPC473460
Remote Similarity 0.5733 NPC168209
Remote Similarity 0.5733 NPC16249
Remote Similarity 0.5733 NPC321428
Remote Similarity 0.5729 NPC295021
Remote Similarity 0.5726 NPC220851
Remote Similarity 0.5725 NPC152620
Remote Similarity 0.5714 NPC132539
Remote Similarity 0.5714 NPC173295
Remote Similarity 0.5714 NPC473239
Remote Similarity 0.5708 NPC472099
Remote Similarity 0.5708 NPC476069
Remote Similarity 0.5708 NPC205926
Remote Similarity 0.5701 NPC241263
Remote Similarity 0.5701 NPC103361
Remote Similarity 0.5697 NPC185172
Remote Similarity 0.5695 NPC295898
Remote Similarity 0.5693 NPC154478
Remote Similarity 0.5689 NPC477161
Remote Similarity 0.5686 NPC138293
Remote Similarity 0.5686 NPC189116
Remote Similarity 0.5686 NPC113056
Remote Similarity 0.5685 NPC237649
Remote Similarity 0.5685 NPC300596
Remote Similarity 0.5682 NPC316282
Remote Similarity 0.5679 NPC151171
Remote Similarity 0.5677 NPC38237
Remote Similarity 0.5677 NPC264176
Remote Similarity 0.5672 NPC84317
Remote Similarity 0.5671 NPC148183
Remote Similarity 0.5671 NPC152768
Remote Similarity 0.5662 NPC243626
Remote Similarity 0.5661 NPC17160
Remote Similarity 0.5661 NPC313720
Remote Similarity 0.566 NPC175150
Remote Similarity 0.566 NPC243633
Remote Similarity 0.5658 NPC476651
Remote Similarity 0.5656 NPC477586
Remote Similarity 0.5656 NPC477585
Remote Similarity 0.5656 NPC234933
Remote Similarity 0.5656 NPC477590
Remote Similarity 0.5656 NPC477588
Remote Similarity 0.5648 NPC2823
Remote Similarity 0.5648 NPC43477
Remote Similarity 0.5647 NPC195636
Remote Similarity 0.5646 NPC328611
Remote Similarity 0.5644 NPC163829
Remote Similarity 0.5642 NPC204970
Remote Similarity 0.564 NPC67401
Remote Similarity 0.564 NPC131450
Remote Similarity 0.564 NPC182057
Remote Similarity 0.564 NPC147298
Remote Similarity 0.5638 NPC472061
Remote Similarity 0.5637 NPC293458
Remote Similarity 0.5636 NPC303214
Remote Similarity 0.5631 NPC127362
Remote Similarity 0.563 NPC74619
Remote Similarity 0.5628 NPC477979
Remote Similarity 0.5625 NPC216149
Remote Similarity 0.5625 NPC319645
Remote Similarity 0.5625 NPC208170
Remote Similarity 0.5622 NPC5630
Remote Similarity 0.5622 NPC77777
Remote Similarity 0.5622 NPC473041
Remote Similarity 0.5622 NPC174629
Remote Similarity 0.562 NPC39370
Remote Similarity 0.5619 NPC472287
Remote Similarity 0.5619 NPC472286
Remote Similarity 0.5615 NPC131486
Remote Similarity 0.5612 NPC471615
Remote Similarity 0.5611 NPC473814
Remote Similarity 0.5611 NPC78767
Remote Similarity 0.5609 NPC119722
Remote Similarity 0.5606 NPC223873
Remote Similarity 0.5602 NPC473186
Remote Similarity 0.56 NPC51854

Drug Structure

External Identifiers

TTD   DIB012706
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  259.14
ALogP  -1.5504
MLogP  2.23
XLogP  0.932
HDA  5
HBD  3
Rotatable Bonds  3
TPSA  76.65
RO5 Violation  0