NPASS drugs

Drug Information

Drug ID:	NPD1200
Drug Name:	Dantrolene
Molecular Formula:	C14H10N4O5
Canonical SMILES:	OC1=NC(=O)N(C1)/N=C/c1ccc(o1)c1ccc(cc1)N(=O)=O
Standard InCHI:	InChI=1S/C14H10N4O5/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)/b15-7+
Standard InCHIKey:	OZOMQRBLCMDCEG-VIZOYTHASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1200

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	315
0.1-0.2	2451
0.2-0.3	9355
0.3-0.4	2875
0.4-0.5	12578
0.5-0.6	3223
0.6-0.7	93
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	0.69	NPC288305
Remote Similarity	0.6827	NPC470023
Remote Similarity	0.6635	NPC470021
Remote Similarity	0.653	NPC471561
Remote Similarity	0.65	NPC476651
Remote Similarity	0.6488	NPC28368
Remote Similarity	0.6471	NPC471532
Remote Similarity	0.6453	NPC470017
Remote Similarity	0.6429	NPC174629
Remote Similarity	0.6429	NPC45389
Remote Similarity	0.6408	NPC270301
Remote Similarity	0.6368	NPC204970
Remote Similarity	0.6364	NPC471316
Remote Similarity	0.6356	NPC470002
Remote Similarity	0.6356	NPC471531
Remote Similarity	0.6356	NPC470001
Remote Similarity	0.6354	NPC315829
Remote Similarity	0.6341	NPC315631
Remote Similarity	0.6336	NPC194740
Remote Similarity	0.6321	NPC28510
Remote Similarity	0.6296	NPC112937
Remote Similarity	0.6293	NPC8467
Remote Similarity	0.6287	NPC470022
Remote Similarity	0.6287	NPC477587
Remote Similarity	0.6287	NPC477589
Remote Similarity	0.6278	NPC269367
Remote Similarity	0.6234	NPC477590
Remote Similarity	0.6234	NPC477585
Remote Similarity	0.6234	NPC477588
Remote Similarity	0.6234	NPC477586
Remote Similarity	0.6227	NPC41216
Remote Similarity	0.6216	NPC321428
Remote Similarity	0.6209	NPC314278
Remote Similarity	0.6199	NPC14339
Remote Similarity	0.6186	NPC196718
Remote Similarity	0.6186	NPC102593
Remote Similarity	0.6178	NPC187501
Remote Similarity	0.6167	NPC16066
Remote Similarity	0.6157	NPC184408
Remote Similarity	0.6124	NPC39822
Remote Similarity	0.6123	NPC39500
Remote Similarity	0.6116	NPC205926
Remote Similarity	0.6106	NPC146418
Remote Similarity	0.6106	NPC9475
Remote Similarity	0.6106	NPC87413
Remote Similarity	0.6105	NPC319645
Remote Similarity	0.6103	NPC290404
Remote Similarity	0.6099	NPC45190
Remote Similarity	0.6099	NPC300156
Remote Similarity	0.6094	NPC205372
Remote Similarity	0.6087	NPC131885
Remote Similarity	0.6087	NPC303658
Remote Similarity	0.6085	NPC235194
Remote Similarity	0.6081	NPC473460
Remote Similarity	0.6078	NPC314861
Remote Similarity	0.6071	NPC249583
Remote Similarity	0.6071	NPC4687
Remote Similarity	0.6068	NPC97746
Remote Similarity	0.6066	NPC205946
Remote Similarity	0.6064	NPC169766
Remote Similarity	0.6061	NPC298436
Remote Similarity	0.6055	NPC108847
Remote Similarity	0.6054	NPC473422
Remote Similarity	0.605	NPC473186
Remote Similarity	0.6044	NPC46679
Remote Similarity	0.6043	NPC470018
Remote Similarity	0.604	NPC231862
Remote Similarity	0.6037	NPC254957
Remote Similarity	0.603	NPC123011
Remote Similarity	0.603	NPC256689
Remote Similarity	0.6028	NPC469830
Remote Similarity	0.6027	NPC472287
Remote Similarity	0.6027	NPC158551
Remote Similarity	0.6027	NPC472286
Remote Similarity	0.6019	NPC477888
Remote Similarity	0.6018	NPC85661
Remote Similarity	0.6018	NPC171882
Remote Similarity	0.6018	NPC121510
Remote Similarity	0.6016	NPC258048
Remote Similarity	0.601	NPC475983
Remote Similarity	0.601	NPC177404
Remote Similarity	0.601	NPC57105
Remote Similarity	0.6009	NPC198401
Remote Similarity	0.6009	NPC313886
Remote Similarity	0.6009	NPC241025
Remote Similarity	0.6009	NPC207971
Remote Similarity	0.6	NPC78609
Remote Similarity	0.6	NPC179287
Remote Similarity	0.6	NPC71124
Remote Similarity	0.6	NPC471652
Remote Similarity	0.6	NPC193238
Remote Similarity	0.6	NPC472242
Remote Similarity	0.6	NPC39370
Remote Similarity	0.5992	NPC274640
Remote Similarity	0.5991	NPC469831
Remote Similarity	0.5991	NPC208084
Remote Similarity	0.5991	NPC470020
Remote Similarity	0.599	NPC471648
Remote Similarity	0.5982	NPC268077
Remote Similarity	0.5982	NPC163829
Remote Similarity	0.5982	NPC38961
Remote Similarity	0.5979	NPC132308
Remote Similarity	0.5979	NPC297584
Remote Similarity	0.5974	NPC15384
Remote Similarity	0.5974	NPC244425
Remote Similarity	0.5974	NPC313327
Remote Similarity	0.5973	NPC5374
Remote Similarity	0.5972	NPC473008
Remote Similarity	0.5966	NPC174760
Remote Similarity	0.5966	NPC225279
Remote Similarity	0.5963	NPC203972
Remote Similarity	0.5962	NPC469829
Remote Similarity	0.5961	NPC93653
Remote Similarity	0.596	NPC161544
Remote Similarity	0.5959	NPC75179
Remote Similarity	0.5957	NPC118228
Remote Similarity	0.5951	NPC52059
Remote Similarity	0.5951	NPC470069
Remote Similarity	0.5951	NPC254700
Remote Similarity	0.5951	NPC161801
Remote Similarity	0.5949	NPC140296
Remote Similarity	0.5948	NPC247803
Remote Similarity	0.594	NPC198503
Remote Similarity	0.594	NPC280799
Remote Similarity	0.5939	NPC308137
Remote Similarity	0.5939	NPC310211
Remote Similarity	0.5935	NPC315542
Remote Similarity	0.5934	NPC253675
Remote Similarity	0.5931	NPC257763
Remote Similarity	0.5931	NPC133470
Remote Similarity	0.5931	NPC191863
Remote Similarity	0.5931	NPC274982
Remote Similarity	0.5931	NPC289776
Remote Similarity	0.593	NPC264400
Remote Similarity	0.5929	NPC16249
Remote Similarity	0.5929	NPC270918
Remote Similarity	0.5928	NPC100863
Remote Similarity	0.5928	NPC472284
Remote Similarity	0.5923	NPC288987
Remote Similarity	0.5922	NPC127362
Remote Similarity	0.5919	NPC214368
Remote Similarity	0.5918	NPC80928
Remote Similarity	0.5917	NPC473004
Remote Similarity	0.5915	NPC144452
Remote Similarity	0.5915	NPC216612
Remote Similarity	0.5913	NPC236668
Remote Similarity	0.5911	NPC97380
Remote Similarity	0.5911	NPC243673
Remote Similarity	0.5911	NPC63210
Remote Similarity	0.5911	NPC148468
Remote Similarity	0.5911	NPC310403
Remote Similarity	0.5911	NPC263709
Remote Similarity	0.5911	NPC103250
Remote Similarity	0.5907	NPC87391
Remote Similarity	0.5907	NPC472243
Remote Similarity	0.5905	NPC169402
Remote Similarity	0.5905	NPC286195
Remote Similarity	0.5904	NPC165964
Remote Similarity	0.5903	NPC39679
Remote Similarity	0.5903	NPC90185
Remote Similarity	0.5899	NPC283207
Remote Similarity	0.5897	NPC323969
Remote Similarity	0.5897	NPC150239
Remote Similarity	0.5897	NPC54066
Remote Similarity	0.5895	NPC61731
Remote Similarity	0.5895	NPC186569
Remote Similarity	0.5895	NPC266425
Remote Similarity	0.5893	NPC311357
Remote Similarity	0.5891	NPC315257
Remote Similarity	0.5888	NPC259678
Remote Similarity	0.5888	NPC9373
Remote Similarity	0.5887	NPC316297
Remote Similarity	0.5887	NPC146976
Remote Similarity	0.5887	NPC314817
Remote Similarity	0.5887	NPC116238
Remote Similarity	0.5887	NPC66191
Remote Similarity	0.5882	NPC74575
Remote Similarity	0.5882	NPC157931
Remote Similarity	0.588	NPC67401
Remote Similarity	0.5879	NPC470019
Remote Similarity	0.5874	NPC299582
Remote Similarity	0.5873	NPC477645
Remote Similarity	0.587	NPC264176
Remote Similarity	0.587	NPC91234
Remote Similarity	0.5865	NPC471615
Remote Similarity	0.5864	NPC243626
Remote Similarity	0.5859	NPC283117
Remote Similarity	0.5859	NPC308943
Remote Similarity	0.5858	NPC471762
Remote Similarity	0.5857	NPC164608
Remote Similarity	0.5855	NPC153923
Remote Similarity	0.5855	NPC37957
Remote Similarity	0.5854	NPC476231
Remote Similarity	0.5854	NPC230942
Remote Similarity	0.5854	NPC315498
Remote Similarity	0.5851	NPC49547
Remote Similarity	0.5851	NPC280807
Remote Similarity	0.5851	NPC314431
Remote Similarity	0.5846	NPC472241
Remote Similarity	0.5844	NPC124658

Drug Structure

NPD1200 OpenBabel08211700192D 24 26 0 0 0 0 0 0 0 0999 V2000 -5.5704 -2.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5704 -0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5704 -2.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5704 -0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 -1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 -2.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 -0.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0704 -1.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0704 -1.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 -0.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0704 -1.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0704 -1.2688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 2.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5704 -0.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5704 -2.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 -0.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 2.4680 0.0000 H 0 0 0 0 0 0 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 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000499
DrugBank
ChEMBL
IUPHAR/BPS	4172
PharmaGKB
KEGG Drug
PubChem CID	6914273
ChEBI
CAS Number

Drug Properties

Molecular Weight	314.07
ALogP	-0.5742
MLogP	2.01
XLogP	3.053
HDA	5
HBD	1
Rotatable Bonds	6
TPSA	121.54
RO5 Violation	0