NPASS drugs

Drug Information

Drug ID:	NPD1315
Drug Name:
Molecular Formula:	C14H16N4O3S
Canonical SMILES:	NC(=N)N=C(c1cc(c(cc1C)n1cccc1)S(=O)(=O)C)O
Standard InCHI:	InChI=1S/C14H16N4O3S/c1-9-7-11(18-5-3-4-6-18)12(22(2,20)21)8-10(9)13(19)17-14(15)16/h3-8H,1-2H3,(H4,15,16,17,19)
Standard InCHIKey:	UADMBZFZZOBWBB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1315

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	403
0.1-0.2	4541
0.2-0.3	11988
0.3-0.4	9395
0.4-0.5	2366
0.5-0.6	1612
0.6-0.7	580
0.7-0.8	5
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	0.7216	NPC248454
Intermediate Similarity	0.7181	NPC131718
Intermediate Similarity	0.715	NPC313791
Intermediate Similarity	0.7071	NPC163055
Intermediate Similarity	0.7016	NPC102423
Remote Similarity	0.6984	NPC129721
Remote Similarity	0.6965	NPC171171
Remote Similarity	0.6947	NPC230869
Remote Similarity	0.6946	NPC95783
Remote Similarity	0.6943	NPC160105
Remote Similarity	0.6915	NPC25008
Remote Similarity	0.6915	NPC314002
Remote Similarity	0.6915	NPC469763
Remote Similarity	0.6915	NPC259644
Remote Similarity	0.6915	NPC469760
Remote Similarity	0.6915	NPC469786
Remote Similarity	0.6915	NPC469765
Remote Similarity	0.6915	NPC73952
Remote Similarity	0.6878	NPC212376
Remote Similarity	0.6878	NPC75540
Remote Similarity	0.6878	NPC80597
Remote Similarity	0.6878	NPC70922
Remote Similarity	0.6878	NPC211572
Remote Similarity	0.6875	NPC282231
Remote Similarity	0.6866	NPC204717
Remote Similarity	0.6862	NPC216713
Remote Similarity	0.686	NPC242209
Remote Similarity	0.6856	NPC474561
Remote Similarity	0.6856	NPC49954
Remote Similarity	0.6847	NPC46580
Remote Similarity	0.6839	NPC311276
Remote Similarity	0.6837	NPC158129
Remote Similarity	0.6827	NPC272483
Remote Similarity	0.6823	NPC279918
Remote Similarity	0.6816	NPC220765
Remote Similarity	0.6809	NPC24678
Remote Similarity	0.6809	NPC105818
Remote Similarity	0.6806	NPC469762
Remote Similarity	0.6802	NPC314603
Remote Similarity	0.6791	NPC471957
Remote Similarity	0.6786	NPC194411
Remote Similarity	0.6774	NPC159856
Remote Similarity	0.6774	NPC193370
Remote Similarity	0.6774	NPC314372
Remote Similarity	0.6754	NPC469785
Remote Similarity	0.6754	NPC141353
Remote Similarity	0.6753	NPC194640
Remote Similarity	0.6753	NPC476118
Remote Similarity	0.675	NPC176199
Remote Similarity	0.675	NPC215795
Remote Similarity	0.6749	NPC188387
Remote Similarity	0.6749	NPC163421
Remote Similarity	0.6735	NPC63751
Remote Similarity	0.6728	NPC124636
Remote Similarity	0.6719	NPC212742
Remote Similarity	0.6715	NPC99666
Remote Similarity	0.6701	NPC280548
Remote Similarity	0.67	NPC96890
Remote Similarity	0.67	NPC68354
Remote Similarity	0.67	NPC184964
Remote Similarity	0.6699	NPC83111
Remote Similarity	0.6695	NPC39092
Remote Similarity	0.6684	NPC54988
Remote Similarity	0.6684	NPC98187
Remote Similarity	0.6684	NPC49217
Remote Similarity	0.6683	NPC275305
Remote Similarity	0.6683	NPC106937
Remote Similarity	0.6683	NPC37423
Remote Similarity	0.6682	NPC216221
Remote Similarity	0.6667	NPC162268
Remote Similarity	0.6667	NPC190296
Remote Similarity	0.6651	NPC133366
Remote Similarity	0.665	NPC48938
Remote Similarity	0.665	NPC134586
Remote Similarity	0.6649	NPC200214
Remote Similarity	0.6637	NPC77022
Remote Similarity	0.6634	NPC474707
Remote Similarity	0.6633	NPC471294
Remote Similarity	0.6632	NPC469897
Remote Similarity	0.6621	NPC110602
Remote Similarity	0.6621	NPC31385
Remote Similarity	0.6621	NPC75726
Remote Similarity	0.6617	NPC211997
Remote Similarity	0.6617	NPC111275
Remote Similarity	0.6617	NPC64436
Remote Similarity	0.6617	NPC59269
Remote Similarity	0.6603	NPC474177
Remote Similarity	0.6603	NPC307963
Remote Similarity	0.6602	NPC204565
Remote Similarity	0.6601	NPC233936
Remote Similarity	0.6601	NPC71037
Remote Similarity	0.6597	NPC470823
Remote Similarity	0.659	NPC66699
Remote Similarity	0.6588	NPC156704
Remote Similarity	0.6588	NPC229332
Remote Similarity	0.6585	NPC62510
Remote Similarity	0.6585	NPC15102
Remote Similarity	0.6584	NPC248462
Remote Similarity	0.6582	NPC40779
Remote Similarity	0.657	NPC65215
Remote Similarity	0.657	NPC173028
Remote Similarity	0.657	NPC472289
Remote Similarity	0.6569	NPC19679
Remote Similarity	0.6567	NPC267885
Remote Similarity	0.6567	NPC203754
Remote Similarity	0.6567	NPC150048
Remote Similarity	0.6566	NPC201700
Remote Similarity	0.6566	NPC78020
Remote Similarity	0.6555	NPC477166
Remote Similarity	0.6555	NPC304187
Remote Similarity	0.6552	NPC168486
Remote Similarity	0.6552	NPC249662
Remote Similarity	0.6552	NPC222592
Remote Similarity	0.6548	NPC471178
Remote Similarity	0.6547	NPC149014
Remote Similarity	0.654	NPC251090
Remote Similarity	0.6536	NPC212125
Remote Similarity	0.6536	NPC306397
Remote Similarity	0.6531	NPC16667
Remote Similarity	0.6528	NPC475070
Remote Similarity	0.6522	NPC317030
Remote Similarity	0.6519	NPC282398
Remote Similarity	0.6517	NPC469938
Remote Similarity	0.6517	NPC149155
Remote Similarity	0.6517	NPC110500
Remote Similarity	0.6517	NPC203468
Remote Similarity	0.6513	NPC135141
Remote Similarity	0.6513	NPC474791
Remote Similarity	0.6513	NPC92796
Remote Similarity	0.6512	NPC57398
Remote Similarity	0.6509	NPC77555
Remote Similarity	0.6508	NPC285731
Remote Similarity	0.6507	NPC92111
Remote Similarity	0.6505	NPC73767
Remote Similarity	0.6502	NPC173344
Remote Similarity	0.6502	NPC248041
Remote Similarity	0.6502	NPC42979
Remote Similarity	0.6502	NPC126709
Remote Similarity	0.6495	NPC285469
Remote Similarity	0.6495	NPC51054
Remote Similarity	0.649	NPC213629
Remote Similarity	0.649	NPC246700
Remote Similarity	0.649	NPC32771
Remote Similarity	0.6488	NPC469358
Remote Similarity	0.6486	NPC150259
Remote Similarity	0.6485	NPC224764
Remote Similarity	0.6481	NPC143325
Remote Similarity	0.6476	NPC473342
Remote Similarity	0.6476	NPC477167
Remote Similarity	0.6468	NPC34508
Remote Similarity	0.6468	NPC175916
Remote Similarity	0.6465	NPC469308
Remote Similarity	0.6459	NPC76748
Remote Similarity	0.6453	NPC14113
Remote Similarity	0.6453	NPC151939
Remote Similarity	0.6453	NPC145885
Remote Similarity	0.6453	NPC326575
Remote Similarity	0.6453	NPC84827
Remote Similarity	0.645	NPC91895
Remote Similarity	0.6449	NPC476167
Remote Similarity	0.6445	NPC329541
Remote Similarity	0.6442	NPC278434
Remote Similarity	0.6435	NPC211813
Remote Similarity	0.6429	NPC318065
Remote Similarity	0.6429	NPC206819
Remote Similarity	0.6429	NPC56765
Remote Similarity	0.6429	NPC67056
Remote Similarity	0.6425	NPC208284
Remote Similarity	0.6422	NPC283219
Remote Similarity	0.6422	NPC72980
Remote Similarity	0.6422	NPC213468
Remote Similarity	0.6419	NPC60006
Remote Similarity	0.6419	NPC213308
Remote Similarity	0.6419	NPC315491
Remote Similarity	0.6419	NPC45459
Remote Similarity	0.6418	NPC470498
Remote Similarity	0.6417	NPC110126
Remote Similarity	0.6415	NPC195314
Remote Similarity	0.6415	NPC326634
Remote Similarity	0.6414	NPC472587
Remote Similarity	0.6414	NPC473057
Remote Similarity	0.6414	NPC90723
Remote Similarity	0.6411	NPC296527
Remote Similarity	0.641	NPC184476
Remote Similarity	0.6406	NPC200836
Remote Similarity	0.6406	NPC475774
Remote Similarity	0.6406	NPC53144
Remote Similarity	0.6402	NPC474916
Remote Similarity	0.6402	NPC192315
Remote Similarity	0.6402	NPC212213
Remote Similarity	0.6402	NPC131887
Remote Similarity	0.64	NPC317430
Remote Similarity	0.6398	NPC324149
Remote Similarity	0.6398	NPC84911
Remote Similarity	0.6396	NPC128084
Remote Similarity	0.6394	NPC235684
Remote Similarity	0.6394	NPC94752
Remote Similarity	0.6394	NPC315555
Remote Similarity	0.6393	NPC256893
Remote Similarity	0.6387	NPC143872

Drug Structure

NPD1315 OpenBabel08211700192D 26 27 0 0 0 0 0 0 0 0999 V2000 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 4.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 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 5.1962 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 22 1 0 0 0 0 13 17 2 3 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 21 22 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC006862
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6433092
ChEBI
CAS Number

Drug Properties

Molecular Weight	320.09
ALogP	-0.3537
MLogP	2.12
XLogP	1.586
HDA	7
HBD	3
Rotatable Bonds	8
TPSA	129.39
RO5 Violation	0