NPASS drugs

Drug Information

Drug ID:	NPD1589
Drug Name:
Molecular Formula:	C15H14F2N4S
Canonical SMILES:	N=C1SCC[C@@](N1)(C)c1cc(c2cncnc2)c(cc1F)F
Standard InCHI:	InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
Standard InCHIKey:	MJQMRGWYPNIERM-HNNXBMFYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1589

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	903
0.1-0.2	11093
0.2-0.3	13188
0.3-0.4	3050
0.4-0.5	1725
0.5-0.6	789
0.6-0.7	140
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	0.7081	NPC101165
Intermediate Similarity	0.7047	NPC469308
Remote Similarity	0.6918	NPC245244
Remote Similarity	0.6918	NPC146373
Remote Similarity	0.6918	NPC166424
Remote Similarity	0.6868	NPC317054
Remote Similarity	0.6782	NPC470233
Remote Similarity	0.6688	NPC91958
Remote Similarity	0.6686	NPC470823
Remote Similarity	0.6648	NPC470204
Remote Similarity	0.6647	NPC143872
Remote Similarity	0.6611	NPC470203
Remote Similarity	0.6606	NPC282398
Remote Similarity	0.6592	NPC300238
Remote Similarity	0.6591	NPC216713
Remote Similarity	0.6576	NPC201634
Remote Similarity	0.6566	NPC471322
Remote Similarity	0.6556	NPC122141
Remote Similarity	0.6543	NPC27740
Remote Similarity	0.6536	NPC469897
Remote Similarity	0.6536	NPC193740
Remote Similarity	0.6536	NPC167635
Remote Similarity	0.6522	NPC329825
Remote Similarity	0.6517	NPC120070
Remote Similarity	0.6494	NPC86288
Remote Similarity	0.6478	NPC143603
Remote Similarity	0.6477	NPC103119
Remote Similarity	0.6429	NPC225018
Remote Similarity	0.6425	NPC476219
Remote Similarity	0.642	NPC471957
Remote Similarity	0.64	NPC204141
Remote Similarity	0.6395	NPC110126
Remote Similarity	0.6374	NPC251722
Remote Similarity	0.6374	NPC105127
Remote Similarity	0.6374	NPC84911
Remote Similarity	0.6374	NPC314102
Remote Similarity	0.6369	NPC200214
Remote Similarity	0.6358	NPC48564
Remote Similarity	0.6358	NPC265605
Remote Similarity	0.6358	NPC182570
Remote Similarity	0.6341	NPC476322
Remote Similarity	0.634	NPC254762
Remote Similarity	0.6337	NPC169433
Remote Similarity	0.6328	NPC201380
Remote Similarity	0.6328	NPC179787
Remote Similarity	0.6324	NPC49217
Remote Similarity	0.6316	NPC29886
Remote Similarity	0.6316	NPC261195
Remote Similarity	0.6316	NPC96102
Remote Similarity	0.631	NPC69914
Remote Similarity	0.6308	NPC472289
Remote Similarity	0.6301	NPC73767
Remote Similarity	0.6292	NPC282531
Remote Similarity	0.6292	NPC321911
Remote Similarity	0.6289	NPC84268
Remote Similarity	0.6287	NPC89490
Remote Similarity	0.6284	NPC44773
Remote Similarity	0.6284	NPC215584
Remote Similarity	0.6283	NPC164228
Remote Similarity	0.628	NPC46358
Remote Similarity	0.6278	NPC138842
Remote Similarity	0.6271	NPC63545
Remote Similarity	0.6264	NPC469768
Remote Similarity	0.6264	NPC469779
Remote Similarity	0.6264	NPC469767
Remote Similarity	0.6264	NPC469780
Remote Similarity	0.6264	NPC469784
Remote Similarity	0.6264	NPC469761
Remote Similarity	0.6264	NPC469783
Remote Similarity	0.6262	NPC66699
Remote Similarity	0.6257	NPC148592
Remote Similarity	0.6257	NPC40070
Remote Similarity	0.625	NPC329896
Remote Similarity	0.625	NPC475090
Remote Similarity	0.625	NPC475105
Remote Similarity	0.625	NPC476131
Remote Similarity	0.6236	NPC114209
Remote Similarity	0.6236	NPC469811
Remote Similarity	0.623	NPC56765
Remote Similarity	0.6229	NPC469766
Remote Similarity	0.6224	NPC255909
Remote Similarity	0.6216	NPC317105
Remote Similarity	0.6215	NPC285731
Remote Similarity	0.6214	NPC175916
Remote Similarity	0.6211	NPC297486
Remote Similarity	0.6211	NPC240136
Remote Similarity	0.6211	NPC471402
Remote Similarity	0.6209	NPC476464
Remote Similarity	0.6193	NPC190296
Remote Similarity	0.6188	NPC325903
Remote Similarity	0.6185	NPC125746
Remote Similarity	0.6184	NPC116555
Remote Similarity	0.6183	NPC280864
Remote Similarity	0.6183	NPC17751
Remote Similarity	0.6182	NPC290094
Remote Similarity	0.6178	NPC240088
Remote Similarity	0.6178	NPC27802
Remote Similarity	0.6178	NPC473380
Remote Similarity	0.6178	NPC248454
Remote Similarity	0.6172	NPC124636
Remote Similarity	0.6171	NPC279081
Remote Similarity	0.617	NPC91895
Remote Similarity	0.617	NPC164664
Remote Similarity	0.6166	NPC307191
Remote Similarity	0.6154	NPC476297
Remote Similarity	0.6146	NPC265710
Remote Similarity	0.6145	NPC21605
Remote Similarity	0.6143	NPC193370
Remote Similarity	0.6129	NPC90723
Remote Similarity	0.6124	NPC314372
Remote Similarity	0.6124	NPC147810
Remote Similarity	0.6114	NPC316811
Remote Similarity	0.6114	NPC32002
Remote Similarity	0.6114	NPC315348
Remote Similarity	0.6114	NPC16659
Remote Similarity	0.6114	NPC88097
Remote Similarity	0.6103	NPC108011
Remote Similarity	0.6089	NPC288838
Remote Similarity	0.6087	NPC286427
Remote Similarity	0.6087	NPC236711
Remote Similarity	0.6082	NPC256893
Remote Similarity	0.6082	NPC82295
Remote Similarity	0.608	NPC230002
Remote Similarity	0.6077	NPC53947
Remote Similarity	0.6073	NPC471579
Remote Similarity	0.6071	NPC169625
Remote Similarity	0.6071	NPC202957
Remote Similarity	0.6069	NPC198988
Remote Similarity	0.6066	NPC471603
Remote Similarity	0.6054	NPC206819
Remote Similarity	0.6054	NPC318065
Remote Similarity	0.6054	NPC41257
Remote Similarity	0.6051	NPC163055
Remote Similarity	0.6045	NPC476454
Remote Similarity	0.6042	NPC280852
Remote Similarity	0.6034	NPC325252
Remote Similarity	0.6034	NPC159856
Remote Similarity	0.6028	NPC173344
Remote Similarity	0.602	NPC467063
Remote Similarity	0.6011	NPC477977
Remote Similarity	0.6	NPC150259
Remote Similarity	0.6	NPC149014
Remote Similarity	0.5989	NPC59084
Remote Similarity	0.5989	NPC24678
Remote Similarity	0.5989	NPC105818
Remote Similarity	0.5987	NPC76540
Remote Similarity	0.5982	NPC19170
Remote Similarity	0.5967	NPC470111
Remote Similarity	0.5965	NPC39092
Remote Similarity	0.5957	NPC97367
Remote Similarity	0.5957	NPC247987
Remote Similarity	0.5955	NPC473868
Remote Similarity	0.5955	NPC63157
Remote Similarity	0.5953	NPC267811
Remote Similarity	0.5945	NPC77022
Remote Similarity	0.5941	NPC471311
Remote Similarity	0.5941	NPC471313
Remote Similarity	0.5936	NPC130570
Remote Similarity	0.593	NPC22079
Remote Similarity	0.5928	NPC157583
Remote Similarity	0.5924	NPC469765
Remote Similarity	0.5924	NPC469763
Remote Similarity	0.5924	NPC259644
Remote Similarity	0.5924	NPC73952
Remote Similarity	0.5924	NPC469760
Remote Similarity	0.5924	NPC25008
Remote Similarity	0.5924	NPC141926
Remote Similarity	0.5924	NPC469786
Remote Similarity	0.5922	NPC20144
Remote Similarity	0.5917	NPC216221
Remote Similarity	0.5914	NPC216643
Remote Similarity	0.5907	NPC280297
Remote Similarity	0.5907	NPC297034
Remote Similarity	0.5904	NPC253687
Remote Similarity	0.5904	NPC215519
Remote Similarity	0.5902	NPC34837
Remote Similarity	0.5901	NPC297862
Remote Similarity	0.5899	NPC115611
Remote Similarity	0.5899	NPC2949
Remote Similarity	0.5896	NPC324611
Remote Similarity	0.5892	NPC211572
Remote Similarity	0.5892	NPC34844
Remote Similarity	0.5892	NPC212376
Remote Similarity	0.5892	NPC80597
Remote Similarity	0.5892	NPC70922
Remote Similarity	0.5892	NPC75540
Remote Similarity	0.5885	NPC88115
Remote Similarity	0.5885	NPC82331
Remote Similarity	0.5873	NPC194640
Remote Similarity	0.5873	NPC476446
Remote Similarity	0.5873	NPC469813
Remote Similarity	0.5873	NPC478184
Remote Similarity	0.5873	NPC78375
Remote Similarity	0.5872	NPC473587
Remote Similarity	0.587	NPC469975
Remote Similarity	0.5865	NPC106757
Remote Similarity	0.5864	NPC278874
Remote Similarity	0.5858	NPC122718
Remote Similarity	0.5855	NPC208060
Remote Similarity	0.5854	NPC148140

Drug Structure

NPD1589 OpenBabel08211701082D 24 26 0 0 1 0 0 0 0 0999 V2000 1.0544 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 -1.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6559 -0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6559 -2.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 -0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -1.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 -1.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 -0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 -0.3827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3880 -2.3827 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 -2.3827 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 -0.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -0.3827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 1.1173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6628 -1.6002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5106 -0.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1305 0.9914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 22 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 9 2 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 2 0 0 0 0 8 19 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 1 1 1 0 0 0 15 21 1 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008739
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44251605
ChEBI
CAS Number

Drug Properties

Molecular Weight	320.09
ALogP	1.47
MLogP	2.34
XLogP	3.261
HDA	4
HBD	2
Rotatable Bonds	5
TPSA	86.96
RO5 Violation	0