NPASS drugs

Drug Information

Drug ID:	NPD917
Drug Name:
Molecular Formula:	C12H8N4O6S
Canonical SMILES:	O=N(=O)c1cc2nc(O)c(nc2c2c1c(ccc2)S(=O)(=O)N)O
Standard InCHI:	InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22)
Standard InCHIKey:	UQNAFPHGVPVTAL-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD917

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	664
0.1-0.2	10785
0.2-0.3	13261
0.3-0.4	3407
0.4-0.5	1772
0.5-0.6	966
0.6-0.7	35
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	0.6682	NPC66699
Remote Similarity	0.6636	NPC175916
Remote Similarity	0.6591	NPC124636
Remote Similarity	0.6561	NPC193370
Remote Similarity	0.6444	NPC173344
Remote Similarity	0.6425	NPC288445
Remote Similarity	0.6416	NPC149014
Remote Similarity	0.6396	NPC469897
Remote Similarity	0.636	NPC77022
Remote Similarity	0.6332	NPC216221
Remote Similarity	0.6316	NPC284635
Remote Similarity	0.6293	NPC297034
Remote Similarity	0.6283	NPC88121
Remote Similarity	0.6256	NPC314573
Remote Similarity	0.625	NPC147810
Remote Similarity	0.6231	NPC316910
Remote Similarity	0.62	NPC474791
Remote Similarity	0.6176	NPC44161
Remote Similarity	0.6145	NPC162689
Remote Similarity	0.6145	NPC54102
Remote Similarity	0.6141	NPC476140
Remote Similarity	0.6126	NPC169433
Remote Similarity	0.6122	NPC470111
Remote Similarity	0.612	NPC122718
Remote Similarity	0.6111	NPC272458
Remote Similarity	0.6071	NPC478186
Remote Similarity	0.607	NPC236711
Remote Similarity	0.6068	NPC32534
Remote Similarity	0.6062	NPC115611
Remote Similarity	0.6059	NPC225018
Remote Similarity	0.6058	NPC95898
Remote Similarity	0.6022	NPC328590
Remote Similarity	0.602	NPC184476
Remote Similarity	0.6011	NPC143156
Remote Similarity	0.6	NPC138842
Remote Similarity	0.5991	NPC314394
Remote Similarity	0.5989	NPC215519
Remote Similarity	0.5961	NPC6436
Remote Similarity	0.5944	NPC148140
Remote Similarity	0.5929	NPC475288
Remote Similarity	0.5928	NPC474188
Remote Similarity	0.5912	NPC81561
Remote Similarity	0.5907	NPC314102
Remote Similarity	0.5907	NPC251722
Remote Similarity	0.5896	NPC256268
Remote Similarity	0.5874	NPC478184
Remote Similarity	0.5874	NPC317105
Remote Similarity	0.5869	NPC478032
Remote Similarity	0.5862	NPC51054
Remote Similarity	0.5854	NPC473320
Remote Similarity	0.585	NPC124005
Remote Similarity	0.5849	NPC219848
Remote Similarity	0.5846	NPC312092
Remote Similarity	0.5842	NPC325903
Remote Similarity	0.5842	NPC282398
Remote Similarity	0.5837	NPC195314
Remote Similarity	0.5837	NPC91895
Remote Similarity	0.5829	NPC63545
Remote Similarity	0.5825	NPC79911
Remote Similarity	0.5821	NPC33421
Remote Similarity	0.5814	NPC243058
Remote Similarity	0.5813	NPC476219
Remote Similarity	0.5813	NPC471458
Remote Similarity	0.5812	NPC179365
Remote Similarity	0.5808	NPC242556
Remote Similarity	0.5808	NPC477111
Remote Similarity	0.5805	NPC293487
Remote Similarity	0.5803	NPC198988
Remote Similarity	0.58	NPC201380
Remote Similarity	0.58	NPC469811
Remote Similarity	0.58	NPC179787
Remote Similarity	0.5798	NPC250361
Remote Similarity	0.5797	NPC472587
Remote Similarity	0.5797	NPC271734
Remote Similarity	0.5789	NPC477113
Remote Similarity	0.5787	NPC277157
Remote Similarity	0.5782	NPC252572
Remote Similarity	0.5779	NPC470440
Remote Similarity	0.5777	NPC120798
Remote Similarity	0.5777	NPC44773
Remote Similarity	0.5777	NPC215584
Remote Similarity	0.5773	NPC325252
Remote Similarity	0.5771	NPC321911
Remote Similarity	0.5765	NPC88097
Remote Similarity	0.5762	NPC280548
Remote Similarity	0.5756	NPC299594
Remote Similarity	0.5752	NPC470586
Remote Similarity	0.5751	NPC250448
Remote Similarity	0.575	NPC129042
Remote Similarity	0.5741	NPC48938
Remote Similarity	0.5739	NPC18348
Remote Similarity	0.5737	NPC473762
Remote Similarity	0.5735	NPC38736
Remote Similarity	0.5735	NPC476297
Remote Similarity	0.5734	NPC90415
Remote Similarity	0.5726	NPC250835
Remote Similarity	0.5721	NPC159319
Remote Similarity	0.5721	NPC478182
Remote Similarity	0.5714	NPC203635
Remote Similarity	0.5714	NPC267928
Remote Similarity	0.5714	NPC467063
Remote Similarity	0.5707	NPC473587
Remote Similarity	0.5707	NPC60553
Remote Similarity	0.5701	NPC237188
Remote Similarity	0.5701	NPC68354
Remote Similarity	0.57	NPC285731
Remote Similarity	0.57	NPC122141
Remote Similarity	0.57	NPC86288
Remote Similarity	0.5699	NPC473930
Remote Similarity	0.5693	NPC37548
Remote Similarity	0.5689	NPC265576
Remote Similarity	0.5689	NPC192315
Remote Similarity	0.5687	NPC194411
Remote Similarity	0.5686	NPC161108
Remote Similarity	0.5681	NPC471579
Remote Similarity	0.5677	NPC475428
Remote Similarity	0.5674	NPC12649
Remote Similarity	0.5674	NPC133261
Remote Similarity	0.5674	NPC472168
Remote Similarity	0.5673	NPC478185
Remote Similarity	0.567	NPC128244
Remote Similarity	0.5667	NPC56233
Remote Similarity	0.5667	NPC478183
Remote Similarity	0.5664	NPC476167
Remote Similarity	0.5657	NPC473429
Remote Similarity	0.5652	NPC304183
Remote Similarity	0.5652	NPC56765
Remote Similarity	0.5648	NPC475450
Remote Similarity	0.5648	NPC24864
Remote Similarity	0.5646	NPC32028
Remote Similarity	0.5644	NPC477134
Remote Similarity	0.5644	NPC229332
Remote Similarity	0.5644	NPC134657
Remote Similarity	0.5644	NPC232130
Remote Similarity	0.5643	NPC98371
Remote Similarity	0.5643	NPC313884
Remote Similarity	0.5638	NPC46358
Remote Similarity	0.5636	NPC477110
Remote Similarity	0.5634	NPC208060
Remote Similarity	0.5631	NPC141353
Remote Similarity	0.5628	NPC157583
Remote Similarity	0.5625	NPC470204
Remote Similarity	0.5622	NPC469525
Remote Similarity	0.5622	NPC204141
Remote Similarity	0.5616	NPC187951
Remote Similarity	0.5613	NPC126481
Remote Similarity	0.5611	NPC255909
Remote Similarity	0.5607	NPC469938
Remote Similarity	0.5607	NPC275305
Remote Similarity	0.5607	NPC37423
Remote Similarity	0.5606	NPC104483
Remote Similarity	0.5605	NPC184225
Remote Similarity	0.56	NPC190296
Remote Similarity	0.56	NPC20144

Drug Structure

NPD917 OpenBabel08201723412D 27 29 0 0 0 0 0 0 0 0999 V2000 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.3301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 16 19 2 0 0 0 0 16 20 2 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 21 23 2 0 0 0 0 22 23 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003508
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3272524
ChEBI
CAS Number

Drug Properties

Molecular Weight	336.02
ALogP	-1.197
MLogP	1.57
XLogP	0.312
HDA	5
HBD	3
Rotatable Bonds	6
TPSA	177.92
RO5 Violation	0