NPASS drugs

Drug Information

Drug ID:	NPD1160
Drug Name:	Batabulin
Molecular Formula:	C13H7F6NO3S
Canonical SMILES:	COc1ccc(cc1F)NS(=O)(=O)c1c(F)c(F)c(c(c1F)F)F
Standard InCHI:	InChI=1S/C13H7F6NO3S/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/h2-4,20H,1H3
Standard InCHIKey:	ROZCIVXTLACYNY-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1160

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	217
0.1-0.2	5332
0.2-0.3	8090
0.3-0.4	6721
0.4-0.5	9595
0.5-0.6	891
0.6-0.7	41
0.7-0.8	3
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	0.7638	NPC264782
Intermediate Similarity	0.754	NPC226914
Intermediate Similarity	0.7097	NPC70201
Remote Similarity	0.6769	NPC76327
Remote Similarity	0.6716	NPC322735
Remote Similarity	0.6667	NPC315632
Remote Similarity	0.6589	NPC311660
Remote Similarity	0.6544	NPC329190
Remote Similarity	0.6538	NPC256838
Remote Similarity	0.6515	NPC44836
Remote Similarity	0.6496	NPC222982
Remote Similarity	0.6419	NPC208022
Remote Similarity	0.6405	NPC476462
Remote Similarity	0.6395	NPC473987
Remote Similarity	0.637	NPC329358
Remote Similarity	0.6323	NPC260601
Remote Similarity	0.6316	NPC476475
Remote Similarity	0.6296	NPC255721
Remote Similarity	0.629	NPC315403
Remote Similarity	0.6269	NPC186469
Remote Similarity	0.6267	NPC297584
Remote Similarity	0.625	NPC9336
Remote Similarity	0.6242	NPC473769
Remote Similarity	0.6241	NPC42383
Remote Similarity	0.6235	NPC473432
Remote Similarity	0.6222	NPC97811
Remote Similarity	0.6188	NPC322283
Remote Similarity	0.6135	NPC315257
Remote Similarity	0.6129	NPC43655
Remote Similarity	0.6098	NPC23837
Remote Similarity	0.6098	NPC125306
Remote Similarity	0.6087	NPC21890
Remote Similarity	0.6083	NPC124576
Remote Similarity	0.6074	NPC206372
Remote Similarity	0.6074	NPC203424
Remote Similarity	0.6056	NPC323948
Remote Similarity	0.6032	NPC107135
Remote Similarity	0.6027	NPC471315
Remote Similarity	0.6027	NPC471314
Remote Similarity	0.6026	NPC314113
Remote Similarity	0.6026	NPC313466
Remote Similarity	0.6024	NPC93653
Remote Similarity	0.6024	NPC306366
Remote Similarity	0.6	NPC26524
Remote Similarity	0.5986	NPC328267
Remote Similarity	0.5986	NPC217277
Remote Similarity	0.5972	NPC321869
Remote Similarity	0.5952	NPC206876
Remote Similarity	0.5949	NPC168750
Remote Similarity	0.5939	NPC10875
Remote Similarity	0.5939	NPC112766
Remote Similarity	0.5939	NPC10730
Remote Similarity	0.5931	NPC41801
Remote Similarity	0.5928	NPC285635
Remote Similarity	0.5875	NPC473874
Remote Similarity	0.5859	NPC302546
Remote Similarity	0.585	NPC211992
Remote Similarity	0.5844	NPC91615
Remote Similarity	0.5833	NPC120075
Remote Similarity	0.5833	NPC235628
Remote Similarity	0.5833	NPC19023
Remote Similarity	0.5828	NPC172403
Remote Similarity	0.5824	NPC204179
Remote Similarity	0.5822	NPC53596
Remote Similarity	0.5822	NPC471308
Remote Similarity	0.5822	NPC160120
Remote Similarity	0.5822	NPC17388
Remote Similarity	0.5822	NPC289330
Remote Similarity	0.5808	NPC70549
Remote Similarity	0.5804	NPC303370
Remote Similarity	0.5789	NPC313918
Remote Similarity	0.5782	NPC318357
Remote Similarity	0.5781	NPC47422
Remote Similarity	0.5781	NPC157213
Remote Similarity	0.578	NPC258773
Remote Similarity	0.5778	NPC300166
Remote Similarity	0.5769	NPC237227
Remote Similarity	0.5764	NPC258992
Remote Similarity	0.5759	NPC204156
Remote Similarity	0.5758	NPC219383
Remote Similarity	0.5755	NPC146530
Remote Similarity	0.5753	NPC43275
Remote Similarity	0.5747	NPC73280
Remote Similarity	0.5736	NPC259134
Remote Similarity	0.5736	NPC99886
Remote Similarity	0.5736	NPC8002
Remote Similarity	0.5736	NPC177844
Remote Similarity	0.5731	NPC24954
Remote Similarity	0.5731	NPC313375
Remote Similarity	0.5731	NPC314725
Remote Similarity	0.5723	NPC26872
Remote Similarity	0.5714	NPC263835
Remote Similarity	0.5714	NPC26850
Remote Similarity	0.5698	NPC469831
Remote Similarity	0.5697	NPC40209
Remote Similarity	0.5695	NPC250476
Remote Similarity	0.5693	NPC12987
Remote Similarity	0.5693	NPC474603
Remote Similarity	0.5692	NPC71853
Remote Similarity	0.5692	NPC318429
Remote Similarity	0.5686	NPC471321
Remote Similarity	0.5686	NPC471306
Remote Similarity	0.5674	NPC222592
Remote Similarity	0.5674	NPC168486
Remote Similarity	0.5667	NPC226794
Remote Similarity	0.5665	NPC208280
Remote Similarity	0.5663	NPC13397
Remote Similarity	0.5652	NPC475269
Remote Similarity	0.5649	NPC321956
Remote Similarity	0.5647	NPC231862
Remote Similarity	0.5646	NPC256369
Remote Similarity	0.5641	NPC160692
Remote Similarity	0.564	NPC299582
Remote Similarity	0.564	NPC70172
Remote Similarity	0.5633	NPC316574
Remote Similarity	0.5614	NPC230942
Remote Similarity	0.5614	NPC177404
Remote Similarity	0.5614	NPC315498
Remote Similarity	0.5612	NPC113457
Remote Similarity	0.5611	NPC176127
Remote Similarity	0.5608	NPC321133
Remote Similarity	0.5607	NPC471652
Remote Similarity	0.56	NPC310894
Remote Similarity	0.56	NPC298486

Drug Structure

NPD1160 OpenBabel08201723592D 25 26 0 0 0 0 0 0 0 0999 V2000 3.3358 -3.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 -0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -2.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 -2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -2.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8519 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3704 -0.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3704 0.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4074 -0.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4074 0.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 -3.8519 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8148 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8519 -1.6679 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8519 1.6679 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 -1.6679 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 1.6679 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 -2.8889 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 -0.8340 -1.4444 0.0000 H 0 0 0 0 0 0 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 20 25 1 0 0 0 0 21 24 2 0 0 0 0 22 24 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012320
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	371.01
ALogP	1.8899
MLogP	1.68
XLogP	2.912
HDA	3
HBD	1
Rotatable Bonds	11
TPSA	63.78
RO5 Violation	0