NPASS drugs

Drug Information

Drug ID:	NPD1158
Drug Name:	Batabulin Sodium
Molecular Formula:	C13H6F6NO3S.Na
Canonical SMILES:	COc1ccc(cc1F)[N-]S(=O)(=O)c1c(F)c(F)c(c(c1F)F)F.[Na+]
Standard InCHI:	InChI=1S/C13H6F6NO3S.Na/c1-23-7-3-2-5(4-6(7)14)20-24(21,22)13-11(18)9(16)8(15)10(17)12(13)19;/h2-4H,1H3;/q-1;+1
Standard InCHIKey:	UWPXRVDIKGZQQW-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1158

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	238
0.1-0.2	4976
0.2-0.3	8441
0.3-0.4	6144
0.4-0.5	9973
0.5-0.6	1071
0.6-0.7	45
0.7-0.8	2
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
Intermediate Similarity	0.7823	NPC264782
Intermediate Similarity	0.7302	NPC226914
Remote Similarity	0.6929	NPC76327
Remote Similarity	0.687	NPC322735
Remote Similarity	0.6855	NPC70201
Remote Similarity	0.6812	NPC315632
Remote Similarity	0.6692	NPC329190
Remote Similarity	0.6667	NPC44836
Remote Similarity	0.6533	NPC476462
Remote Similarity	0.6528	NPC473987
Remote Similarity	0.6515	NPC329358
Remote Similarity	0.6447	NPC260601
Remote Similarity	0.6439	NPC255721
Remote Similarity	0.6395	NPC297584
Remote Similarity	0.6391	NPC9336
Remote Similarity	0.6364	NPC473769
Remote Similarity	0.6357	NPC311660
Remote Similarity	0.6327	NPC208022
Remote Similarity	0.6308	NPC256838
Remote Similarity	0.6277	NPC222982
Remote Similarity	0.625	NPC315257
Remote Similarity	0.625	NPC23837
Remote Similarity	0.625	NPC125306
Remote Similarity	0.6239	NPC124576
Remote Similarity	0.6187	NPC323948
Remote Similarity	0.6154	NPC471314
Remote Similarity	0.6154	NPC471315
Remote Similarity	0.6149	NPC313466
Remote Similarity	0.6144	NPC314113
Remote Similarity	0.6135	NPC306366
Remote Similarity	0.6135	NPC93653
Remote Similarity	0.6118	NPC476475
Remote Similarity	0.6099	NPC321869
Remote Similarity	0.6098	NPC206876
Remote Similarity	0.6065	NPC168750
Remote Similarity	0.6059	NPC473432
Remote Similarity	0.6056	NPC41801
Remote Similarity	0.6049	NPC10875
Remote Similarity	0.6049	NPC10730
Remote Similarity	0.6049	NPC112766
Remote Similarity	0.6048	NPC315403
Remote Similarity	0.6045	NPC186469
Remote Similarity	0.6037	NPC285635
Remote Similarity	0.6015	NPC42383
Remote Similarity	0.6	NPC302546
Remote Similarity	0.6	NPC322283
Remote Similarity	0.6	NPC97811
Remote Similarity	0.5987	NPC473874
Remote Similarity	0.5946	NPC172403
Remote Similarity	0.5944	NPC17388
Remote Similarity	0.5944	NPC289330
Remote Similarity	0.5944	NPC160120
Remote Similarity	0.5944	NPC53596
Remote Similarity	0.5944	NPC471308
Remote Similarity	0.5939	NPC235628
Remote Similarity	0.5939	NPC19023
Remote Similarity	0.5929	NPC303370
Remote Similarity	0.5928	NPC204179
Remote Similarity	0.5923	NPC313918
Remote Similarity	0.592	NPC157213
Remote Similarity	0.592	NPC47422
Remote Similarity	0.5915	NPC70549
Remote Similarity	0.5909	NPC300166
Remote Similarity	0.589	NPC203424
Remote Similarity	0.589	NPC206372
Remote Similarity	0.5887	NPC258992
Remote Similarity	0.5887	NPC43655
Remote Similarity	0.5882	NPC258773
Remote Similarity	0.5882	NPC146530
Remote Similarity	0.5874	NPC43275
Remote Similarity	0.5873	NPC8002
Remote Similarity	0.5873	NPC177844
Remote Similarity	0.5873	NPC99886
Remote Similarity	0.5873	NPC259134
Remote Similarity	0.5871	NPC204156
Remote Similarity	0.587	NPC21890
Remote Similarity	0.5864	NPC219383
Remote Similarity	0.5833	NPC24954
Remote Similarity	0.5833	NPC263835
Remote Similarity	0.5828	NPC26872
Remote Similarity	0.5827	NPC318429
Remote Similarity	0.5827	NPC71853
Remote Similarity	0.5821	NPC474603
Remote Similarity	0.5821	NPC12987
Remote Similarity	0.5818	NPC26850
Remote Similarity	0.5811	NPC250476
Remote Similarity	0.5802	NPC40209
Remote Similarity	0.5794	NPC107135
Remote Similarity	0.5786	NPC26524
Remote Similarity	0.5782	NPC217277
Remote Similarity	0.5782	NPC328267
Remote Similarity	0.5781	NPC321956
Remote Similarity	0.5778	NPC475269
Remote Similarity	0.5771	NPC222592
Remote Similarity	0.5771	NPC168486
Remote Similarity	0.5764	NPC256369
Remote Similarity	0.5749	NPC231862
Remote Similarity	0.574	NPC299582
Remote Similarity	0.574	NPC70172
Remote Similarity	0.5735	NPC113457
Remote Similarity	0.5724	NPC321133
Remote Similarity	0.5714	NPC315498
Remote Similarity	0.5714	NPC177404
Remote Similarity	0.5714	NPC230942
Remote Similarity	0.5714	NPC297532
Remote Similarity	0.5704	NPC241224
Remote Similarity	0.5703	NPC277758
Remote Similarity	0.5693	NPC35543
Remote Similarity	0.5692	NPC16649
Remote Similarity	0.5692	NPC471581
Remote Similarity	0.5692	NPC114325
Remote Similarity	0.5685	NPC83279
Remote Similarity	0.5683	NPC95977
Remote Similarity	0.5682	NPC175298
Remote Similarity	0.5676	NPC211218
Remote Similarity	0.5667	NPC218323
Remote Similarity	0.5652	NPC75440
Remote Similarity	0.5652	NPC201959
Remote Similarity	0.5652	NPC309982
Remote Similarity	0.5652	NPC245115
Remote Similarity	0.5649	NPC266425
Remote Similarity	0.5649	NPC91615
Remote Similarity	0.5646	NPC211992
Remote Similarity	0.5641	NPC307682
Remote Similarity	0.5641	NPC416184
Remote Similarity	0.564	NPC477888
Remote Similarity	0.5639	NPC100870
Remote Similarity	0.5638	NPC325013
Remote Similarity	0.5638	NPC62101
Remote Similarity	0.5638	NPC95733
Remote Similarity	0.5633	NPC314682
Remote Similarity	0.5625	NPC120075
Remote Similarity	0.5621	NPC57105
Remote Similarity	0.562	NPC41594
Remote Similarity	0.5614	NPC314861
Remote Similarity	0.5612	NPC82016
Remote Similarity	0.5612	NPC474272
Remote Similarity	0.5605	NPC471316
Remote Similarity	0.5604	NPC471593
Remote Similarity	0.5604	NPC134079
Remote Similarity	0.56	NPC290069
Remote Similarity	0.56	NPC29477
Remote Similarity	0.56	NPC168153

Drug Structure

NPD1158 OpenBabel08201723592D 25 25 0 0 0 0 0 0 0 0999 V2000 8.8301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.7679 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.7679 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -5.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.5000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3754 -2.8084 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 24 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 22 24 2 0 0 0 0 M CHG 2 20 -1 25 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	370.00
ALogP	1.8899
MLogP	1.68
XLogP	3.024
HDA	3
HBD	0
Rotatable Bonds	11
TPSA	51.75
RO5 Violation	0