NPASS drugs

Drug Information

Drug ID:	NPD2875
Drug Name:
Molecular Formula:	C18H19FN6
Canonical SMILES:	Fc1ccc(cc1)c1ncn(c1c1cc[nH]c(=N)n1)C1CCNCC1
Standard InCHI:	InChI=1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)
Standard InCHIKey:	VSPFURGQAYMVAN-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2875

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	930
0.1-0.2	11051
0.2-0.3	13002
0.3-0.4	2544
0.4-0.5	1579
0.5-0.6	1199
0.6-0.7	497
0.7-0.8	83
0.8-0.85	5
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	0.8176	NPC317054
Intermediate Similarity	0.8133	NPC470203
Intermediate Similarity	0.8072	NPC122141
Intermediate Similarity	0.8072	NPC470204
Intermediate Similarity	0.8049	NPC476219
Intermediate Similarity	0.7939	NPC476297
Intermediate Similarity	0.7917	NPC225018
Intermediate Similarity	0.7904	NPC300238
Intermediate Similarity	0.7853	NPC114209
Intermediate Similarity	0.784	NPC204141
Intermediate Similarity	0.7701	NPC469308
Intermediate Similarity	0.7683	NPC143872
Intermediate Similarity	0.7625	NPC125746
Intermediate Similarity	0.7605	NPC469975
Intermediate Similarity	0.756	NPC325903
Intermediate Similarity	0.7542	NPC307191
Intermediate Similarity	0.753	NPC469811
Intermediate Similarity	0.7515	NPC120070
Intermediate Similarity	0.75	NPC470233
Intermediate Similarity	0.7485	NPC321911
Intermediate Similarity	0.7485	NPC282531
Intermediate Similarity	0.747	NPC63545
Intermediate Similarity	0.7459	NPC108011
Intermediate Similarity	0.7425	NPC179787
Intermediate Similarity	0.7425	NPC201380
Intermediate Similarity	0.7394	NPC20144
Intermediate Similarity	0.7356	NPC478184
Intermediate Similarity	0.7356	NPC317105
Intermediate Similarity	0.7346	NPC216159
Intermediate Similarity	0.7337	NPC40070
Intermediate Similarity	0.7317	NPC88097
Intermediate Similarity	0.7312	NPC101165
Intermediate Similarity	0.7299	NPC478185
Intermediate Similarity	0.7282	NPC116555
Intermediate Similarity	0.7273	NPC115611
Intermediate Similarity	0.7257	NPC478182
Intermediate Similarity	0.7257	NPC247987
Intermediate Similarity	0.7239	NPC325252
Intermediate Similarity	0.7222	NPC280852
Intermediate Similarity	0.7222	NPC471603
Intermediate Similarity	0.7212	NPC73767
Intermediate Similarity	0.7212	NPC110126
Intermediate Similarity	0.7198	NPC16659
Intermediate Similarity	0.7197	NPC27740
Intermediate Similarity	0.7195	NPC105127
Intermediate Similarity	0.7184	NPC206819
Intermediate Similarity	0.7184	NPC293487
Intermediate Similarity	0.7184	NPC56765
Intermediate Similarity	0.7184	NPC318065
Intermediate Similarity	0.7184	NPC475990
Intermediate Similarity	0.7178	NPC198988
Intermediate Similarity	0.7169	NPC469779
Intermediate Similarity	0.7169	NPC469768
Intermediate Similarity	0.7169	NPC469780
Intermediate Similarity	0.7169	NPC469783
Intermediate Similarity	0.7169	NPC469767
Intermediate Similarity	0.7169	NPC469761
Intermediate Similarity	0.7169	NPC469784
Intermediate Similarity	0.7143	NPC265710
Intermediate Similarity	0.7134	NPC96102
Intermediate Similarity	0.7127	NPC474958
Intermediate Similarity	0.7126	NPC473868
Intermediate Similarity	0.7126	NPC63157
Intermediate Similarity	0.7126	NPC236711
Intermediate Similarity	0.7126	NPC469766
Intermediate Similarity	0.7119	NPC17751
Intermediate Similarity	0.7119	NPC280864
Intermediate Similarity	0.7118	NPC470111
Intermediate Similarity	0.7107	NPC71238
Intermediate Similarity	0.7099	NPC82295
Intermediate Similarity	0.7091	NPC84911
Intermediate Similarity	0.7088	NPC473380
Intermediate Similarity	0.7088	NPC240088
Intermediate Similarity	0.7085	NPC54981
Intermediate Similarity	0.7079	NPC49217
Intermediate Similarity	0.7079	NPC478183
Intermediate Similarity	0.7066	NPC284635
Intermediate Similarity	0.7066	NPC59084
Intermediate Similarity	0.7056	NPC82331
Intermediate Similarity	0.7052	NPC232798
Intermediate Similarity	0.703	NPC218268
Intermediate Similarity	0.703	NPC261195
Intermediate Similarity	0.703	NPC29886
Intermediate Similarity	0.7027	NPC471609
Intermediate Similarity	0.7022	NPC2165
Intermediate Similarity	0.7022	NPC195507
Intermediate Similarity	0.7018	NPC21605
Intermediate Similarity	0.7006	NPC253687
Remote Similarity	0.6989	NPC474880
Remote Similarity	0.6989	NPC221786
Remote Similarity	0.6988	NPC314102
Remote Similarity	0.6988	NPC251722
Remote Similarity	0.6988	NPC150259
Remote Similarity	0.6982	NPC42483
Remote Similarity	0.6978	NPC471579
Remote Similarity	0.6971	NPC476464
Remote Similarity	0.6964	NPC2949
Remote Similarity	0.6964	NPC279081
Remote Similarity	0.6959	NPC288838
Remote Similarity	0.6937	NPC245244
Remote Similarity	0.6937	NPC166424
Remote Similarity	0.6937	NPC146373
Remote Similarity	0.6936	NPC53947
Remote Similarity	0.6933	NPC22079
Remote Similarity	0.6931	NPC472289
Remote Similarity	0.6927	NPC274229
Remote Similarity	0.6918	NPC46358
Remote Similarity	0.6912	NPC267811
Remote Similarity	0.6906	NPC32534
Remote Similarity	0.6906	NPC91895
Remote Similarity	0.6906	NPC194411
Remote Similarity	0.6901	NPC314372
Remote Similarity	0.6899	NPC265605
Remote Similarity	0.6899	NPC48564
Remote Similarity	0.6899	NPC182570
Remote Similarity	0.6893	NPC477591
Remote Similarity	0.6893	NPC41257
Remote Similarity	0.689	NPC471322
Remote Similarity	0.6882	NPC190296
Remote Similarity	0.6872	NPC90723
Remote Similarity	0.6864	NPC230002
Remote Similarity	0.6862	NPC476341
Remote Similarity	0.6854	NPC229173
Remote Similarity	0.6851	NPC63751
Remote Similarity	0.6847	NPC282247
Remote Similarity	0.6839	NPC24678
Remote Similarity	0.6839	NPC105818
Remote Similarity	0.6839	NPC33421
Remote Similarity	0.6836	NPC216643
Remote Similarity	0.6836	NPC286427
Remote Similarity	0.6829	NPC282398
Remote Similarity	0.6823	NPC304187
Remote Similarity	0.6823	NPC477167
Remote Similarity	0.6823	NPC477166
Remote Similarity	0.6823	NPC473342
Remote Similarity	0.6813	NPC97343
Remote Similarity	0.6806	NPC231536
Remote Similarity	0.6805	NPC104483
Remote Similarity	0.6802	NPC470440
Remote Similarity	0.6802	NPC159856
Remote Similarity	0.6796	NPC474561
Remote Similarity	0.6796	NPC49954
Remote Similarity	0.6796	NPC56233
Remote Similarity	0.6793	NPC280297
Remote Similarity	0.6793	NPC37423
Remote Similarity	0.6793	NPC275305
Remote Similarity	0.678	NPC51054
Remote Similarity	0.6772	NPC99939
Remote Similarity	0.6772	NPC15102
Remote Similarity	0.6772	NPC308931
Remote Similarity	0.6763	NPC478186
Remote Similarity	0.6761	NPC469786
Remote Similarity	0.6761	NPC469765
Remote Similarity	0.6761	NPC73952
Remote Similarity	0.6761	NPC259644
Remote Similarity	0.6761	NPC469763
Remote Similarity	0.6761	NPC25008
Remote Similarity	0.6761	NPC200214
Remote Similarity	0.6761	NPC469760
Remote Similarity	0.676	NPC215584
Remote Similarity	0.676	NPC44773
Remote Similarity	0.676	NPC279918
Remote Similarity	0.6735	NPC265576
Remote Similarity	0.6724	NPC471957
Remote Similarity	0.6723	NPC212376
Remote Similarity	0.6723	NPC75540
Remote Similarity	0.6723	NPC80597
Remote Similarity	0.6723	NPC211572
Remote Similarity	0.6723	NPC70922
Remote Similarity	0.6722	NPC282231
Remote Similarity	0.672	NPC68354
Remote Similarity	0.672	NPC21429
Remote Similarity	0.672	NPC59269
Remote Similarity	0.6714	NPC69843
Remote Similarity	0.6705	NPC469525
Remote Similarity	0.6704	NPC135141
Remote Similarity	0.6704	NPC92796
Remote Similarity	0.6685	NPC469785
Remote Similarity	0.6685	NPC194640
Remote Similarity	0.6685	NPC271797
Remote Similarity	0.6685	NPC21174
Remote Similarity	0.6684	NPC12649
Remote Similarity	0.6684	NPC215795
Remote Similarity	0.6684	NPC176199
Remote Similarity	0.6684	NPC11126
Remote Similarity	0.6667	NPC476521
Remote Similarity	0.6667	NPC476322
Remote Similarity	0.6667	NPC296437
Remote Similarity	0.6649	NPC24864
Remote Similarity	0.6648	NPC469762
Remote Similarity	0.6648	NPC193740
Remote Similarity	0.6647	NPC476528
Remote Similarity	0.6647	NPC476433
Remote Similarity	0.6646	NPC297486
Remote Similarity	0.6646	NPC41174
Remote Similarity	0.6646	NPC240136
Remote Similarity	0.6646	NPC471402
Remote Similarity	0.6632	NPC228835
Remote Similarity	0.663	NPC164664
Remote Similarity	0.663	NPC474897

Drug Structure

NPD2875 OpenBabel08211702562D 28 31 0 0 0 0 0 0 0 0999 V2000 3.3692 2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6372 2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5882 2.1389 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 0.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 1.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5282 1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 1.7788 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 1.6750 2.0878 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 5.4793 0.8517 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7962 1.1607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 3.0388 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 0.0570 2.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7472 0.8517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 12 2 0 0 0 0 2 4 2 0 0 0 0 2 12 1 0 0 0 0 3 13 2 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 21 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 2 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 24 2 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC002813
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5164
ChEBI
CAS Number

Drug Properties

Molecular Weight	338.17
ALogP	-1.4006
MLogP	2.67
XLogP	2.716
HDA	6
HBD	3
Rotatable Bonds	4
TPSA	78.09
RO5 Violation	0