NPASS drugs

Drug Information

Drug ID:	NPD3096
Drug Name:	glutathionarsenoxide, Cystemix
Molecular Formula:	C18H25AsN4O9S
Canonical SMILES:	O=C(Nc1ccc(cc1)[As](O)O)CSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O
Standard InCHI:	InChI=1S/C18H25AsN4O9S/c20-12(18(29)30)5-6-14(24)23-13(17(28)21-7-16(26)27)8-33-9-15(25)22-11-3-1-10(2-4-11)19(31)32/h1-4,12-13,31-32H,5-9,20H2,(H,21,28)(H,22,25)(H,23,24)(H,26,27)(H,29,30)/t12-,13-/m0/s1
Standard InCHIKey:	ADJQAKCDADMLPP-STQMWFEESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3096

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	129
0.1-0.2	2301
0.2-0.3	13331
0.3-0.4	11022
0.4-0.5	2952
0.5-0.6	1124
0.6-0.7	31
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	0.6954	NPC287358
Remote Similarity	0.6608	NPC248862
Remote Similarity	0.6603	NPC468984
Remote Similarity	0.6512	NPC328611
Remote Similarity	0.646	NPC13470
Remote Similarity	0.6437	NPC14849
Remote Similarity	0.6429	NPC91615
Remote Similarity	0.64	NPC182057
Remote Similarity	0.64	NPC131450
Remote Similarity	0.64	NPC147298
Remote Similarity	0.6398	NPC478039
Remote Similarity	0.6346	NPC122542
Remote Similarity	0.6291	NPC322433
Remote Similarity	0.6266	NPC469828
Remote Similarity	0.6224	NPC474584
Remote Similarity	0.6199	NPC189116
Remote Similarity	0.6176	NPC68650
Remote Similarity	0.6169	NPC300315
Remote Similarity	0.6159	NPC474430
Remote Similarity	0.6143	NPC327481
Remote Similarity	0.6111	NPC322878
Remote Similarity	0.6087	NPC43477
Remote Similarity	0.6084	NPC319579
Remote Similarity	0.6045	NPC476483
Remote Similarity	0.6042	NPC329011
Remote Similarity	0.6023	NPC154478
Remote Similarity	0.6013	NPC474926
Remote Similarity	0.6	NPC89489
Remote Similarity	0.6	NPC84317
Remote Similarity	0.6	NPC132636
Remote Similarity	0.6	NPC105717
Remote Similarity	0.5988	NPC316202
Remote Similarity	0.5988	NPC77905
Remote Similarity	0.5964	NPC254798
Remote Similarity	0.596	NPC71684
Remote Similarity	0.5939	NPC477556
Remote Similarity	0.5929	NPC164859
Remote Similarity	0.5926	NPC242933
Remote Similarity	0.5909	NPC315388
Remote Similarity	0.5907	NPC182507
Remote Similarity	0.5906	NPC31651
Remote Similarity	0.5901	NPC122553
Remote Similarity	0.5893	NPC300443
Remote Similarity	0.5891	NPC15839
Remote Similarity	0.5882	NPC469903
Remote Similarity	0.5878	NPC197470
Remote Similarity	0.5876	NPC143325
Remote Similarity	0.5871	NPC477937
Remote Similarity	0.587	NPC307396
Remote Similarity	0.5867	NPC314992
Remote Similarity	0.586	NPC187231
Remote Similarity	0.586	NPC314431
Remote Similarity	0.586	NPC477432
Remote Similarity	0.5858	NPC286551
Remote Similarity	0.5854	NPC472241
Remote Similarity	0.5854	NPC478141
Remote Similarity	0.585	NPC471741
Remote Similarity	0.5846	NPC214827
Remote Similarity	0.5846	NPC314930
Remote Similarity	0.5843	NPC472242
Remote Similarity	0.5839	NPC239357
Remote Similarity	0.5833	NPC307437
Remote Similarity	0.5833	NPC58827
Remote Similarity	0.5833	NPC72473
Remote Similarity	0.5828	NPC47986
Remote Similarity	0.5827	NPC75496
Remote Similarity	0.5819	NPC473000
Remote Similarity	0.5818	NPC478040
Remote Similarity	0.5818	NPC314287
Remote Similarity	0.5813	NPC141050
Remote Similarity	0.5813	NPC253476
Remote Similarity	0.58	NPC75726
Remote Similarity	0.58	NPC31385
Remote Similarity	0.58	NPC110602
Remote Similarity	0.58	NPC470545
Remote Similarity	0.5796	NPC111428
Remote Similarity	0.5789	NPC294693
Remote Similarity	0.5786	NPC476685
Remote Similarity	0.5786	NPC476687
Remote Similarity	0.5786	NPC326792
Remote Similarity	0.5786	NPC476689
Remote Similarity	0.5783	NPC314186
Remote Similarity	0.578	NPC24617
Remote Similarity	0.578	NPC104345
Remote Similarity	0.5778	NPC203468
Remote Similarity	0.5778	NPC110500
Remote Similarity	0.5778	NPC149155
Remote Similarity	0.5775	NPC328877
Remote Similarity	0.5769	NPC134825
Remote Similarity	0.5769	NPC283219
Remote Similarity	0.5765	NPC473341
Remote Similarity	0.5765	NPC314223
Remote Similarity	0.5764	NPC20322
Remote Similarity	0.5764	NPC79386
Remote Similarity	0.5762	NPC470546
Remote Similarity	0.5758	NPC475024
Remote Similarity	0.5758	NPC52748
Remote Similarity	0.5753	NPC94752
Remote Similarity	0.5753	NPC235684
Remote Similarity	0.5751	NPC293917
Remote Similarity	0.5747	NPC469902
Remote Similarity	0.5747	NPC469901
Remote Similarity	0.5747	NPC114806
Remote Similarity	0.5746	NPC267885
Remote Similarity	0.574	NPC7817
Remote Similarity	0.574	NPC237649
Remote Similarity	0.574	NPC300596
Remote Similarity	0.574	NPC475168
Remote Similarity	0.5739	NPC113056
Remote Similarity	0.5739	NPC138293
Remote Similarity	0.5738	NPC91179
Remote Similarity	0.5736	NPC307456
Remote Similarity	0.5733	NPC2265
Remote Similarity	0.5733	NPC470544
Remote Similarity	0.5731	NPC470902
Remote Similarity	0.573	NPC228835
Remote Similarity	0.5714	NPC217372
Remote Similarity	0.5714	NPC162417
Remote Similarity	0.5714	NPC183662
Remote Similarity	0.5714	NPC472102
Remote Similarity	0.5714	NPC15573
Remote Similarity	0.5714	NPC309531
Remote Similarity	0.5714	NPC316104
Remote Similarity	0.5714	NPC276430
Remote Similarity	0.5714	NPC259678
Remote Similarity	0.5706	NPC328029
Remote Similarity	0.5705	NPC101719
Remote Similarity	0.5695	NPC254088
Remote Similarity	0.5691	NPC469938
Remote Similarity	0.5691	NPC321708
Remote Similarity	0.5691	NPC213629
Remote Similarity	0.5691	NPC188104
Remote Similarity	0.5686	NPC200964
Remote Similarity	0.5683	NPC219336
Remote Similarity	0.5683	NPC126709
Remote Similarity	0.5683	NPC248041
Remote Similarity	0.5682	NPC229477
Remote Similarity	0.568	NPC283783
Remote Similarity	0.5677	NPC35996
Remote Similarity	0.5671	NPC239762
Remote Similarity	0.5671	NPC163392
Remote Similarity	0.567	NPC313421
Remote Similarity	0.5664	NPC275467
Remote Similarity	0.5663	NPC476874
Remote Similarity	0.566	NPC194562
Remote Similarity	0.566	NPC472245
Remote Similarity	0.5655	NPC311658
Remote Similarity	0.5652	NPC153554
Remote Similarity	0.5648	NPC272483
Remote Similarity	0.5644	NPC43755
Remote Similarity	0.5641	NPC317758
Remote Similarity	0.5641	NPC222466
Remote Similarity	0.5641	NPC22746
Remote Similarity	0.564	NPC473002
Remote Similarity	0.5638	NPC35850
Remote Similarity	0.5638	NPC17059
Remote Similarity	0.5638	NPC276949
Remote Similarity	0.5636	NPC472243
Remote Similarity	0.5629	NPC315266
Remote Similarity	0.5628	NPC248454
Remote Similarity	0.5628	NPC323927
Remote Similarity	0.5625	NPC67043
Remote Similarity	0.5625	NPC313362
Remote Similarity	0.5622	NPC71037
Remote Similarity	0.5621	NPC471820
Remote Similarity	0.5621	NPC471821
Remote Similarity	0.5618	NPC474383
Remote Similarity	0.5614	NPC473329
Remote Similarity	0.5612	NPC98864
Remote Similarity	0.5606	NPC473376
Remote Similarity	0.5603	NPC12730
Remote Similarity	0.5602	NPC470301
Remote Similarity	0.56	NPC62104
Remote Similarity	0.56	NPC27296
Remote Similarity	0.56	NPC1390
Remote Similarity	0.56	NPC33742

Drug Structure

NPD3096 OpenBabel08211702562D 42 42 0 0 1 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 N 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 5.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 6.9282 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 2 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 33 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 10 19 1 0 0 0 0 11 22 1 0 0 0 0 12 5 1 6 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 8 1 6 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 23 2 3 0 0 0 14 24 1 0 0 0 0 15 22 1 0 0 0 0 15 25 2 0 0 0 0 16 26 2 0 0 0 0 16 27 1 0 0 0 0 17 21 2 3 0 0 0 17 28 1 0 0 0 0 18 29 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 27 38 1 0 0 0 0 28 39 1 0 0 0 0 30 40 1 0 0 0 0 31 41 1 0 0 0 0 32 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002688
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	548.06
ALogP	-3.3169
MLogP	1.79
XLogP	-3.725
HDA	13
HBD	8
Rotatable Bonds	22
TPSA	260.66
RO5 Violation	3