NPASS drugs

Drug Information

Drug ID:	NPD1198
Drug Name:	Dantrolene Sodium
Molecular Formula:	C14H10N4O5.Na
Canonical SMILES:	[O-]C1=NC(=O)N(C1)/N=C/c1ccc(o1)c1ccc(cc1)N(=O)=O.[Na+]
Standard InCHI:	InChI=1S/C14H10N4O5.Na/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;/h1-7H,8H2,(H,16,19,20);/q;+1/p-1/b15-7+;
Standard InCHIKey:	KSRLIXGNPXAZHD-HAZZGOGXSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1198

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	360
0.1-0.2	2793
0.2-0.3	9346
0.3-0.4	2918
0.4-0.5	12710
0.5-0.6	2689
0.6-0.7	74
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	0.697	NPC288305
Remote Similarity	0.6893	NPC470023
Remote Similarity	0.6699	NPC470021
Remote Similarity	0.6552	NPC28368
Remote Similarity	0.6509	NPC470017
Remote Similarity	0.649	NPC45389
Remote Similarity	0.6438	NPC471561
Remote Similarity	0.6409	NPC476651
Remote Similarity	0.638	NPC471532
Remote Similarity	0.6355	NPC112937
Remote Similarity	0.634	NPC470022
Remote Similarity	0.6335	NPC269367
Remote Similarity	0.6333	NPC174629
Remote Similarity	0.6311	NPC270301
Remote Similarity	0.6284	NPC41216
Remote Similarity	0.6274	NPC204970
Remote Similarity	0.6267	NPC470001
Remote Similarity	0.6267	NPC471531
Remote Similarity	0.6267	NPC470002
Remote Similarity	0.6257	NPC471316
Remote Similarity	0.625	NPC315829
Remote Similarity	0.625	NPC194740
Remote Similarity	0.6244	NPC315631
Remote Similarity	0.6239	NPC102593
Remote Similarity	0.6239	NPC196718
Remote Similarity	0.6233	NPC187501
Remote Similarity	0.6226	NPC28510
Remote Similarity	0.6222	NPC16066
Remote Similarity	0.6203	NPC477589
Remote Similarity	0.6203	NPC477587
Remote Similarity	0.6195	NPC8467
Remote Similarity	0.6178	NPC39500
Remote Similarity	0.617	NPC319645
Remote Similarity	0.6166	NPC290404
Remote Similarity	0.6161	NPC146418
Remote Similarity	0.6154	NPC300156
Remote Similarity	0.6154	NPC45190
Remote Similarity	0.6151	NPC477590
Remote Similarity	0.6151	NPC477585
Remote Similarity	0.6151	NPC477588
Remote Similarity	0.6151	NPC477586
Remote Similarity	0.614	NPC131885
Remote Similarity	0.6126	NPC321428
Remote Similarity	0.6126	NPC249583
Remote Similarity	0.6126	NPC4687
Remote Similarity	0.6114	NPC298436
Remote Similarity	0.6109	NPC14339
Remote Similarity	0.6102	NPC473186
Remote Similarity	0.6099	NPC314278
Remote Similarity	0.6094	NPC470018
Remote Similarity	0.6093	NPC254957
Remote Similarity	0.607	NPC184408
Remote Similarity	0.6065	NPC198401
Remote Similarity	0.6063	NPC207971
Remote Similarity	0.6059	NPC471652
Remote Similarity	0.6055	NPC71124
Remote Similarity	0.605	NPC39370
Remote Similarity	0.6049	NPC471648
Remote Similarity	0.6044	NPC470020
Remote Similarity	0.6043	NPC208084
Remote Similarity	0.6036	NPC38961
Remote Similarity	0.6036	NPC268077
Remote Similarity	0.6029	NPC39822
Remote Similarity	0.6028	NPC473008
Remote Similarity	0.6027	NPC5374
Remote Similarity	0.6027	NPC205926
Remote Similarity	0.6026	NPC313327
Remote Similarity	0.602	NPC93653
Remote Similarity	0.6018	NPC87413
Remote Similarity	0.6017	NPC225279
Remote Similarity	0.601	NPC9475
Remote Similarity	0.6009	NPC205372
Remote Similarity	0.6	NPC140296
Remote Similarity	0.6	NPC303658
Remote Similarity	0.5991	NPC235194
Remote Similarity	0.5991	NPC473460
Remote Similarity	0.5991	NPC308137
Remote Similarity	0.5991	NPC198503
Remote Similarity	0.5991	NPC310211
Remote Similarity	0.5991	NPC280799
Remote Similarity	0.599	NPC177404
Remote Similarity	0.599	NPC257763
Remote Similarity	0.5983	NPC274982
Remote Similarity	0.5983	NPC253675
Remote Similarity	0.5983	NPC97746
Remote Similarity	0.5982	NPC100863
Remote Similarity	0.598	NPC314861
Remote Similarity	0.5979	NPC80928
Remote Similarity	0.5974	NPC288987
Remote Similarity	0.5972	NPC473004
Remote Similarity	0.5966	NPC144452
Remote Similarity	0.5966	NPC216612
Remote Similarity	0.5965	NPC236668
Remote Similarity	0.5964	NPC473422
Remote Similarity	0.5963	NPC108847
Remote Similarity	0.5962	NPC87391
Remote Similarity	0.5957	NPC244425
Remote Similarity	0.5957	NPC266425
Remote Similarity	0.5957	NPC169402
Remote Similarity	0.5957	NPC15384
Remote Similarity	0.5957	NPC132308
Remote Similarity	0.5957	NPC169766
Remote Similarity	0.5956	NPC46679
Remote Similarity	0.5956	NPC205946
Remote Similarity	0.5948	NPC323969
Remote Similarity	0.5947	NPC186569
Remote Similarity	0.5947	NPC61731
Remote Similarity	0.5941	NPC231862
Remote Similarity	0.5939	NPC116238
Remote Similarity	0.5939	NPC470019
Remote Similarity	0.5939	NPC146976
Remote Similarity	0.5938	NPC158551
Remote Similarity	0.5938	NPC472286
Remote Similarity	0.5938	NPC472287
Remote Similarity	0.5936	NPC258048
Remote Similarity	0.5935	NPC469830
Remote Similarity	0.5932	NPC74575
Remote Similarity	0.5932	NPC157931
Remote Similarity	0.5931	NPC299582
Remote Similarity	0.593	NPC256689
Remote Similarity	0.593	NPC123011
Remote Similarity	0.5929	NPC121510
Remote Similarity	0.5929	NPC85661
Remote Similarity	0.5929	NPC171882
Remote Similarity	0.5922	NPC477888
Remote Similarity	0.5921	NPC264176
Remote Similarity	0.5918	NPC78609
Remote Similarity	0.5917	NPC243626
Remote Similarity	0.5915	NPC471615
Remote Similarity	0.5915	NPC179287
Remote Similarity	0.5915	NPC241025
Remote Similarity	0.5915	NPC313886
Remote Similarity	0.5911	NPC308943
Remote Similarity	0.5911	NPC57105
Remote Similarity	0.5911	NPC475983
Remote Similarity	0.5911	NPC193238
Remote Similarity	0.5907	NPC471762
Remote Similarity	0.5907	NPC274640
Remote Similarity	0.5904	NPC208022
Remote Similarity	0.59	NPC58661
Remote Similarity	0.59	NPC320751
Remote Similarity	0.59	NPC161827
Remote Similarity	0.59	NPC49547
Remote Similarity	0.5897	NPC472242
Remote Similarity	0.5896	NPC469831
Remote Similarity	0.5895	NPC124658
Remote Similarity	0.5895	NPC227361
Remote Similarity	0.5895	NPC473006
Remote Similarity	0.5895	NPC196708
Remote Similarity	0.5893	NPC163829
Remote Similarity	0.5887	NPC305984
Remote Similarity	0.588	NPC174760
Remote Similarity	0.5878	NPC75179
Remote Similarity	0.5877	NPC85613
Remote Similarity	0.5875	NPC329631
Remote Similarity	0.5874	NPC295898
Remote Similarity	0.5873	NPC297584
Remote Similarity	0.5872	NPC322482
Remote Similarity	0.5872	NPC122436
Remote Similarity	0.5872	NPC203972
Remote Similarity	0.587	NPC161801
Remote Similarity	0.587	NPC55470
Remote Similarity	0.587	NPC118228
Remote Similarity	0.5869	NPC469829
Remote Similarity	0.5867	NPC477161
Remote Similarity	0.5865	NPC73280
Remote Similarity	0.5865	NPC478078
Remote Similarity	0.5862	NPC247803
Remote Similarity	0.5862	NPC46561
Remote Similarity	0.5859	NPC161544
Remote Similarity	0.5858	NPC217176
Remote Similarity	0.5858	NPC474688
Remote Similarity	0.5858	NPC260434
Remote Similarity	0.5856	NPC246214
Remote Similarity	0.5854	NPC254700
Remote Similarity	0.5854	NPC52059
Remote Similarity	0.5854	NPC470069
Remote Similarity	0.5852	NPC474428
Remote Similarity	0.5852	NPC472098
Remote Similarity	0.5849	NPC197335
Remote Similarity	0.5845	NPC230313
Remote Similarity	0.5841	NPC315542
Remote Similarity	0.5841	NPC282103
Remote Similarity	0.5841	NPC16249
Remote Similarity	0.5841	NPC270918
Remote Similarity	0.5841	NPC473007
Remote Similarity	0.5837	NPC472284
Remote Similarity	0.5837	NPC72905
Remote Similarity	0.5837	NPC168209
Remote Similarity	0.5833	NPC191863
Remote Similarity	0.5833	NPC133470
Remote Similarity	0.5833	NPC289776
Remote Similarity	0.583	NPC214368
Remote Similarity	0.5829	NPC264400
Remote Similarity	0.5825	NPC127362
Remote Similarity	0.5823	NPC165964
Remote Similarity	0.5822	NPC314659
Remote Similarity	0.5815	NPC82548
Remote Similarity	0.5815	NPC90185
Remote Similarity	0.5815	NPC287208

Drug Structure

NPD1198 OpenBabel08211700192D 24 25 0 0 0 0 0 0 0 0999 V2000 3.5000 -4.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -4.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -4.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 -2.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0704 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -3.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -4.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0215 -1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0215 -3.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2614 -3.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6093 -2.2601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0704 -2.7601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -4.0289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3305 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.3305 -4.0201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -3.2199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8058 -0.7899 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 2 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 10 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 10 18 1 0 0 0 0 11 23 1 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 18 21 2 0 0 0 0 18 22 2 0 0 0 0 M CHG 2 19 -1 24 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	313.06
ALogP	-1.252
MLogP	2.01
XLogP	3.053
HDA	5
HBD	0
Rotatable Bonds	6
TPSA	124.37
RO5 Violation	0