NPASS drugs

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.

Range	Similarity Score Range
0-0.1	353
0.1-0.2	3734
0.2-0.3	8995
0.3-0.4	10527
0.4-0.5	5958
0.5-0.6	1275
0.6-0.7	48
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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

NPD1059 OpenBabel08201723592D 22 25 0 0 0 0 0 0 0 0999 V2000 -1.6950 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3624 0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 1.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6924 0.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0131 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 1.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 2.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6448 1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 1.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 3.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 4.2934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 -0.7164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 3.0696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 2.6448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0131 1.0131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8852 0.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 4.5556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 -1.6950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7859 3.7859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M END $$$$

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