NPASS drugs

Drug Information

Drug ID:	NPD1887
Drug Name:
Molecular Formula:	C16H13ClN6
Canonical SMILES:	Clc1ccc(cc1)C(c1ccc2c(c1)n(C)nn2)n1ncnc1
Standard InCHI:	InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3
Standard InCHIKey:	XLMPPFTZALNBFS-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1887

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	1033
0.1-0.2	11291
0.2-0.3	13219
0.3-0.4	2607
0.4-0.5	1866
0.5-0.6	793
0.6-0.7	79
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	0.7263	NPC300238
Intermediate Similarity	0.7196	NPC471609
Remote Similarity	0.6968	NPC317054
Remote Similarity	0.691	NPC114209
Remote Similarity	0.6885	NPC477591
Remote Similarity	0.665	NPC316359
Remote Similarity	0.665	NPC316018
Remote Similarity	0.665	NPC315617
Remote Similarity	0.665	NPC314058
Remote Similarity	0.6631	NPC470203
Remote Similarity	0.661	NPC32002
Remote Similarity	0.661	NPC315348
Remote Similarity	0.6578	NPC470204
Remote Similarity	0.648	NPC314919
Remote Similarity	0.6471	NPC52764
Remote Similarity	0.6443	NPC471579
Remote Similarity	0.6421	NPC317105
Remote Similarity	0.641	NPC280852
Remote Similarity	0.6402	NPC122141
Remote Similarity	0.6398	NPC325903
Remote Similarity	0.6394	NPC469308
Remote Similarity	0.6393	NPC288838
Remote Similarity	0.6378	NPC53947
Remote Similarity	0.6368	NPC225018
Remote Similarity	0.6364	NPC476219
Remote Similarity	0.6364	NPC476297
Remote Similarity	0.6359	NPC470111
Remote Similarity	0.6359	NPC179787
Remote Similarity	0.6359	NPC201380
Remote Similarity	0.6354	NPC476454
Remote Similarity	0.6348	NPC216159
Remote Similarity	0.6332	NPC83381
Remote Similarity	0.633	NPC476464
Remote Similarity	0.6324	NPC321911
Remote Similarity	0.6304	NPC63545
Remote Similarity	0.6301	NPC75999
Remote Similarity	0.6291	NPC116555
Remote Similarity	0.627	NPC469811
Remote Similarity	0.625	NPC204141
Remote Similarity	0.6231	NPC16659
Remote Similarity	0.623	NPC215584
Remote Similarity	0.623	NPC44773
Remote Similarity	0.6222	NPC314102
Remote Similarity	0.6222	NPC251722
Remote Similarity	0.621	NPC267811
Remote Similarity	0.6203	NPC40070
Remote Similarity	0.62	NPC307191
Remote Similarity	0.6188	NPC476341
Remote Similarity	0.6181	NPC265710
Remote Similarity	0.6146	NPC229173
Remote Similarity	0.6141	NPC42483
Remote Similarity	0.6139	NPC108011
Remote Similarity	0.6131	NPC240088
Remote Similarity	0.6131	NPC473380
Remote Similarity	0.6129	NPC143872
Remote Similarity	0.6126	NPC236711
Remote Similarity	0.6126	NPC216643
Remote Similarity	0.612	NPC115611
Remote Similarity	0.6111	NPC297034
Remote Similarity	0.6105	NPC120070
Remote Similarity	0.6099	NPC169433
Remote Similarity	0.6094	NPC135141
Remote Similarity	0.6094	NPC92796
Remote Similarity	0.6082	NPC478182
Remote Similarity	0.6073	NPC51054
Remote Similarity	0.6065	NPC71238
Remote Similarity	0.6064	NPC282531
Remote Similarity	0.6044	NPC150259
Remote Similarity	0.604	NPC47596
Remote Similarity	0.6033	NPC284635
Remote Similarity	0.6027	NPC471603
Remote Similarity	0.602	NPC49217
Remote Similarity	0.601	NPC206819
Remote Similarity	0.601	NPC293487
Remote Similarity	0.601	NPC318065
Remote Similarity	0.601	NPC221786
Remote Similarity	0.601	NPC474880
Remote Similarity	0.601	NPC56765
Remote Similarity	0.601	NPC475990
Remote Similarity	0.6	NPC469975
Remote Similarity	0.6	NPC282247
Remote Similarity	0.599	NPC231536
Remote Similarity	0.5989	NPC325252
Remote Similarity	0.5982	NPC54981
Remote Similarity	0.5969	NPC195507
Remote Similarity	0.5969	NPC2165
Remote Similarity	0.5968	NPC20144
Remote Similarity	0.596	NPC474897
Remote Similarity	0.5959	NPC477887
Remote Similarity	0.5956	NPC125746
Remote Similarity	0.5956	NPC84911
Remote Similarity	0.5946	NPC469783
Remote Similarity	0.5946	NPC469779
Remote Similarity	0.5946	NPC469784
Remote Similarity	0.5946	NPC469768
Remote Similarity	0.5946	NPC469780
Remote Similarity	0.5946	NPC469767
Remote Similarity	0.5946	NPC469761
Remote Similarity	0.5939	NPC478183
Remote Similarity	0.5934	NPC198988
Remote Similarity	0.5928	NPC41257
Remote Similarity	0.592	NPC474958
Remote Similarity	0.5918	NPC478184
Remote Similarity	0.5916	NPC470233
Remote Similarity	0.5914	NPC469766
Remote Similarity	0.5914	NPC88121
Remote Similarity	0.5909	NPC122718
Remote Similarity	0.5902	NPC96102
Remote Similarity	0.5902	NPC261195
Remote Similarity	0.5902	NPC29886
Remote Similarity	0.59	NPC477611
Remote Similarity	0.5892	NPC73767
Remote Similarity	0.5892	NPC110126
Remote Similarity	0.5891	NPC59269
Remote Similarity	0.5889	NPC282398
Remote Similarity	0.5888	NPC274229
Remote Similarity	0.5882	NPC317031
Remote Similarity	0.5879	NPC91895
Remote Similarity	0.5879	NPC97343
Remote Similarity	0.5879	NPC116961
Remote Similarity	0.5876	NPC286427
Remote Similarity	0.5874	NPC15102
Remote Similarity	0.5874	NPC62995
Remote Similarity	0.5874	NPC308931
Remote Similarity	0.5874	NPC99939
Remote Similarity	0.587	NPC105127
Remote Similarity	0.5867	NPC478185
Remote Similarity	0.5867	NPC253687
Remote Similarity	0.5864	NPC33421
Remote Similarity	0.5862	NPC267078
Remote Similarity	0.5862	NPC935
Remote Similarity	0.5859	NPC56233
Remote Similarity	0.5856	NPC179365
Remote Similarity	0.5852	NPC46358
Remote Similarity	0.585	NPC82331
Remote Similarity	0.5844	NPC69843
Remote Similarity	0.5838	NPC247987
Remote Similarity	0.5838	NPC90723
Remote Similarity	0.5837	NPC474357
Remote Similarity	0.5829	NPC48564
Remote Similarity	0.5829	NPC265605
Remote Similarity	0.5829	NPC182570
Remote Similarity	0.582	NPC86288
Remote Similarity	0.5819	NPC470323
Remote Similarity	0.5815	NPC218268
Remote Similarity	0.5812	NPC158055
Remote Similarity	0.5806	NPC88097
Remote Similarity	0.5806	NPC104483
Remote Similarity	0.5802	NPC195314
Remote Similarity	0.5801	NPC22079
Remote Similarity	0.58	NPC194411
Remote Similarity	0.58	NPC32534
Remote Similarity	0.5798	NPC190296
Remote Similarity	0.5789	NPC143156
Remote Similarity	0.5789	NPC478186
Remote Similarity	0.5789	NPC472289
Remote Similarity	0.5775	NPC279081
Remote Similarity	0.5771	NPC215519
Remote Similarity	0.5769	NPC82295
Remote Similarity	0.5769	NPC475450
Remote Similarity	0.5762	NPC471593
Remote Similarity	0.5761	NPC325599
Remote Similarity	0.5755	NPC188821
Remote Similarity	0.5755	NPC326422
Remote Similarity	0.5755	NPC474180
Remote Similarity	0.5754	NPC250361
Remote Similarity	0.575	NPC228206
Remote Similarity	0.5747	NPC54102
Remote Similarity	0.5747	NPC162689
Remote Similarity	0.5746	NPC473587
Remote Similarity	0.5745	NPC63157
Remote Similarity	0.5745	NPC473868
Remote Similarity	0.5738	NPC473930
Remote Similarity	0.5737	NPC285731
Remote Similarity	0.5737	NPC314372
Remote Similarity	0.5729	NPC280864
Remote Similarity	0.5729	NPC17751
Remote Similarity	0.5723	NPC148140
Remote Similarity	0.5722	NPC312092
Remote Similarity	0.5721	NPC474389
Remote Similarity	0.5721	NPC164664
Remote Similarity	0.5714	NPC471614
Remote Similarity	0.5714	NPC37423
Remote Similarity	0.5714	NPC475428
Remote Similarity	0.5714	NPC477890
Remote Similarity	0.5714	NPC469938
Remote Similarity	0.5714	NPC275305
Remote Similarity	0.5707	NPC12649
Remote Similarity	0.5699	NPC105818
Remote Similarity	0.5699	NPC471312
Remote Similarity	0.5699	NPC24678
Remote Similarity	0.5696	NPC130570
Remote Similarity	0.5691	NPC230002
Remote Similarity	0.5691	NPC2949
Remote Similarity	0.5691	NPC473762
Remote Similarity	0.5691	NPC59084
Remote Similarity	0.569	NPC81561
Remote Similarity	0.5685	NPC6436
Remote Similarity	0.5678	NPC162799
Remote Similarity	0.5677	NPC471957

Drug Structure

NPD1887 OpenBabel08211701392D 23 26 0 0 1 0 0 0 0 0999 V2000 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9978 -0.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5197 -1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5491 4.1910 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 -1.5115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3287 0.0977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 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 4.4152 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 5 1 0 0 0 0 2 11 2 0 0 0 0 3 6 2 0 0 0 0 3 11 1 0 0 0 0 4 7 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 18 1 0 0 0 0 9 19 2 0 0 0 0 10 18 2 0 0 0 0 10 23 1 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC009569
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60796
ChEBI
CAS Number

Drug Properties

Molecular Weight	324.09
ALogP	0.8226
MLogP	2.45
XLogP	3.151
HDA	6
HBD	0
Rotatable Bonds	5
TPSA	61.42
RO5 Violation	0