NPASS drugs

Drug Information

Drug ID:	NPD1504
Drug Name:	Saviprazole
Molecular Formula:	C15H10F7N3O2S2
Canonical SMILES:	O=S(c1[nH]c2c(n1)csc2)Cc1nccc(c1)OCC(C(C(F)(F)F)(F)F)(F)F
Standard InCHI:	InChI=1S/C15H10F7N3O2S2/c16-13(17,14(18,19)15(20,21)22)7-27-9-1-2-23-8(3-9)6-29(26)12-24-10-4-28-5-11(10)25-12/h1-5H,6-7H2,(H,24,25)
Standard InCHIKey:	ARFGGIRJBPTBPP-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1504

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	2018
0.1-0.2	10790
0.2-0.3	12150
0.3-0.4	3319
0.4-0.5	1841
0.5-0.6	719
0.6-0.7	52
0.7-0.8	1
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	0.794	NPC316756
Remote Similarity	0.6986	NPC134079
Remote Similarity	0.6904	NPC153467
Remote Similarity	0.6818	NPC74382
Remote Similarity	0.6818	NPC206251
Remote Similarity	0.6815	NPC39092
Remote Similarity	0.677	NPC41982
Remote Similarity	0.6712	NPC224327
Remote Similarity	0.6609	NPC469308
Remote Similarity	0.6544	NPC314557
Remote Similarity	0.6522	NPC187558
Remote Similarity	0.6485	NPC50511
Remote Similarity	0.6484	NPC315715
Remote Similarity	0.6471	NPC471603
Remote Similarity	0.6447	NPC84853
Remote Similarity	0.6422	NPC19872
Remote Similarity	0.6395	NPC232727
Remote Similarity	0.6376	NPC476518
Remote Similarity	0.635	NPC150447
Remote Similarity	0.6347	NPC121658
Remote Similarity	0.6347	NPC14651
Remote Similarity	0.6295	NPC161887
Remote Similarity	0.6282	NPC176538
Remote Similarity	0.6282	NPC121772
Remote Similarity	0.6265	NPC187145
Remote Similarity	0.625	NPC167860
Remote Similarity	0.625	NPC123976
Remote Similarity	0.6244	NPC111624
Remote Similarity	0.6222	NPC219963
Remote Similarity	0.615	NPC266551
Remote Similarity	0.6134	NPC476138
Remote Similarity	0.6134	NPC245816
Remote Similarity	0.6113	NPC213530
Remote Similarity	0.6113	NPC193267
Remote Similarity	0.6107	NPC476287
Remote Similarity	0.6106	NPC164228
Remote Similarity	0.6106	NPC222592
Remote Similarity	0.6106	NPC168486
Remote Similarity	0.6085	NPC267928
Remote Similarity	0.6074	NPC185782
Remote Similarity	0.607	NPC20249
Remote Similarity	0.6069	NPC315126
Remote Similarity	0.6069	NPC324815
Remote Similarity	0.6069	NPC314774
Remote Similarity	0.6066	NPC26679
Remote Similarity	0.6064	NPC310118
Remote Similarity	0.6047	NPC30540
Remote Similarity	0.6047	NPC314954
Remote Similarity	0.6039	NPC469554
Remote Similarity	0.6016	NPC130570
Remote Similarity	0.6008	NPC110151
Remote Similarity	0.6	NPC160666
Remote Similarity	0.6	NPC60621
Remote Similarity	0.5984	NPC113369
Remote Similarity	0.5977	NPC101543
Remote Similarity	0.5977	NPC295452
Remote Similarity	0.5977	NPC171393
Remote Similarity	0.5975	NPC285558
Remote Similarity	0.5967	NPC476465
Remote Similarity	0.5959	NPC242923
Remote Similarity	0.5957	NPC284678
Remote Similarity	0.5957	NPC226202
Remote Similarity	0.5952	NPC122436
Remote Similarity	0.5943	NPC42483
Remote Similarity	0.5927	NPC8022
Remote Similarity	0.5927	NPC470799
Remote Similarity	0.5923	NPC472289
Remote Similarity	0.5923	NPC296527
Remote Similarity	0.5907	NPC13880
Remote Similarity	0.5902	NPC116555
Remote Similarity	0.5898	NPC115595
Remote Similarity	0.5897	NPC76748
Remote Similarity	0.5895	NPC249662
Remote Similarity	0.589	NPC307963
Remote Similarity	0.5885	NPC235685
Remote Similarity	0.5882	NPC25899
Remote Similarity	0.5872	NPC92111
Remote Similarity	0.5862	NPC101350
Remote Similarity	0.5856	NPC48192
Remote Similarity	0.5856	NPC253687
Remote Similarity	0.5847	NPC324149
Remote Similarity	0.5844	NPC470500
Remote Similarity	0.584	NPC251090
Remote Similarity	0.5837	NPC287208
Remote Similarity	0.5833	NPC18487
Remote Similarity	0.5814	NPC260434
Remote Similarity	0.5813	NPC174672
Remote Similarity	0.5813	NPC174758
Remote Similarity	0.5811	NPC470204
Remote Similarity	0.581	NPC216159
Remote Similarity	0.5809	NPC315957
Remote Similarity	0.5806	NPC282531
Remote Similarity	0.58	NPC288349
Remote Similarity	0.58	NPC170114
Remote Similarity	0.5794	NPC308906
Remote Similarity	0.5794	NPC250178
Remote Similarity	0.5789	NPC317054
Remote Similarity	0.5787	NPC188104
Remote Similarity	0.5785	NPC470203
Remote Similarity	0.5783	NPC282247
Remote Similarity	0.5772	NPC258048
Remote Similarity	0.5772	NPC63109
Remote Similarity	0.5762	NPC56271
Remote Similarity	0.576	NPC470549
Remote Similarity	0.5759	NPC107160
Remote Similarity	0.5753	NPC21461
Remote Similarity	0.5751	NPC74619
Remote Similarity	0.574	NPC285635
Remote Similarity	0.5736	NPC315822
Remote Similarity	0.5733	NPC118776
Remote Similarity	0.5731	NPC292958
Remote Similarity	0.5726	NPC5145
Remote Similarity	0.572	NPC471614
Remote Similarity	0.5714	NPC477806
Remote Similarity	0.5714	NPC477805
Remote Similarity	0.5714	NPC477795
Remote Similarity	0.5714	NPC477796
Remote Similarity	0.5709	NPC82548
Remote Similarity	0.5709	NPC180504
Remote Similarity	0.5708	NPC48938
Remote Similarity	0.5703	NPC208284
Remote Similarity	0.5699	NPC478013
Remote Similarity	0.5696	NPC224764
Remote Similarity	0.5688	NPC63971
Remote Similarity	0.5688	NPC91868
Remote Similarity	0.5686	NPC17305
Remote Similarity	0.5675	NPC274982
Remote Similarity	0.567	NPC122141
Remote Similarity	0.5669	NPC168209
Remote Similarity	0.5667	NPC478030
Remote Similarity	0.5661	NPC192315
Remote Similarity	0.566	NPC477633
Remote Similarity	0.5655	NPC315061
Remote Similarity	0.5647	NPC42979
Remote Similarity	0.5644	NPC177404
Remote Similarity	0.5643	NPC242209
Remote Similarity	0.564	NPC315411
Remote Similarity	0.5638	NPC476167
Remote Similarity	0.5633	NPC258773
Remote Similarity	0.5631	NPC120070
Remote Similarity	0.5625	NPC300238
Remote Similarity	0.562	NPC245348
Remote Similarity	0.5617	NPC84478
Remote Similarity	0.5616	NPC114209
Remote Similarity	0.5614	NPC1527
Remote Similarity	0.5611	NPC216713
Remote Similarity	0.561	NPC223427
Remote Similarity	0.5609	NPC26543
Remote Similarity	0.5607	NPC104049
Remote Similarity	0.5606	NPC295228
Remote Similarity	0.5603	NPC243633
Remote Similarity	0.5603	NPC175150
Remote Similarity	0.5602	NPC197068

Drug Structure

NPD1504 OpenBabel08211701082D 30 32 0 0 0 0 0 0 0 0999 V2000 1.3658 -1.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 -0.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 0.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0307 5.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 5.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 1.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2523 -2.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 0.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4522 -0.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 4.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 4.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 3.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0613 -3.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 -4.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0432 -4.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -3.1440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 -2.2305 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -4.9476 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9513 -4.1385 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5446 -5.2498 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4499 -5.3543 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -3.8530 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0703 0.3062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 3.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7773 3.7778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6704 1.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 -1.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2876 6.1695 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 2.1142 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.7554 3.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 2 0 0 0 0 2 23 2 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 28 1 0 0 0 0 5 11 2 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 23 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 24 2 0 0 0 0 12 25 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 25 30 1 0 0 0 0 26 29 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013758
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	461.01
ALogP	1.5994
MLogP	1.57
XLogP	3.716
HDA	4
HBD	1
Rotatable Bonds	15
TPSA	115.32
RO5 Violation	0