NPASS drugs

Drug Information

Drug ID:	NPD409
Drug Name:
Molecular Formula:	C10H7Cl3N4
Canonical SMILES:	Nc1cnc(c(n1)N)c1cc(Cl)cc(c1Cl)Cl
Standard InCHI:	InChI=1S/C10H7Cl3N4/c11-4-1-5(8(13)6(12)2-4)9-10(15)17-7(14)3-16-9/h1-3H,(H4,14,15,17)
Standard InCHIKey:	NNXUYJFHOVCRSM-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD409

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	2156
0.1-0.2	11258
0.2-0.3	12604
0.3-0.4	2272
0.4-0.5	1442
0.5-0.6	933
0.6-0.7	210
0.7-0.8	15
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	0.7602	NPC477591
Intermediate Similarity	0.7374	NPC317054
Intermediate Similarity	0.7283	NPC476464
Intermediate Similarity	0.7257	NPC470204
Intermediate Similarity	0.7229	NPC315348
Intermediate Similarity	0.7229	NPC32002
Intermediate Similarity	0.7216	NPC470203
Intermediate Similarity	0.7176	NPC63545
Intermediate Similarity	0.7159	NPC122141
Intermediate Similarity	0.7152	NPC46358
Intermediate Similarity	0.7135	NPC179787
Intermediate Similarity	0.7135	NPC469811
Intermediate Similarity	0.7135	NPC201380
Intermediate Similarity	0.7093	NPC321911
Intermediate Similarity	0.7022	NPC225018
Remote Similarity	0.6971	NPC325903
Remote Similarity	0.6952	NPC83381
Remote Similarity	0.6951	NPC282398
Remote Similarity	0.6879	NPC143872
Remote Similarity	0.6859	NPC84268
Remote Similarity	0.6854	NPC236711
Remote Similarity	0.6842	NPC476454
Remote Similarity	0.6839	NPC470111
Remote Similarity	0.6807	NPC82295
Remote Similarity	0.6755	NPC314919
Remote Similarity	0.6746	NPC96102
Remote Similarity	0.6742	NPC476297
Remote Similarity	0.6742	NPC476219
Remote Similarity	0.673	NPC143603
Remote Similarity	0.673	NPC91958
Remote Similarity	0.6724	NPC204141
Remote Similarity	0.672	NPC307191
Remote Similarity	0.6707	NPC101165
Remote Similarity	0.6706	NPC251722
Remote Similarity	0.6706	NPC105127
Remote Similarity	0.6706	NPC84911
Remote Similarity	0.6706	NPC314102
Remote Similarity	0.6703	NPC317105
Remote Similarity	0.6667	NPC274229
Remote Similarity	0.6649	NPC108011
Remote Similarity	0.6648	NPC114209
Remote Similarity	0.6647	NPC261195
Remote Similarity	0.6647	NPC29886
Remote Similarity	0.6646	NPC166424
Remote Similarity	0.6646	NPC245244
Remote Similarity	0.6646	NPC146373
Remote Similarity	0.663	NPC300238
Remote Similarity	0.6628	NPC110126
Remote Similarity	0.6628	NPC73767
Remote Similarity	0.6612	NPC478184
Remote Similarity	0.6608	NPC125746
Remote Similarity	0.6597	NPC471609
Remote Similarity	0.659	NPC230002
Remote Similarity	0.659	NPC115611
Remote Similarity	0.659	NPC469780
Remote Similarity	0.659	NPC469783
Remote Similarity	0.659	NPC279081
Remote Similarity	0.659	NPC469768
Remote Similarity	0.659	NPC469761
Remote Similarity	0.659	NPC469784
Remote Similarity	0.659	NPC469779
Remote Similarity	0.659	NPC469767
Remote Similarity	0.6588	NPC198988
Remote Similarity	0.6585	NPC27740
Remote Similarity	0.6582	NPC316359
Remote Similarity	0.6582	NPC316018
Remote Similarity	0.6582	NPC315617
Remote Similarity	0.6582	NPC314058
Remote Similarity	0.657	NPC169433
Remote Similarity	0.6559	NPC97343
Remote Similarity	0.6559	NPC116961
Remote Similarity	0.6552	NPC469766
Remote Similarity	0.655	NPC325252
Remote Similarity	0.6538	NPC293487
Remote Similarity	0.6536	NPC470233
Remote Similarity	0.6524	NPC82331
Remote Similarity	0.6519	NPC115049
Remote Similarity	0.6514	NPC190296
Remote Similarity	0.6512	NPC471312
Remote Similarity	0.6509	NPC256893
Remote Similarity	0.6508	NPC280852
Remote Similarity	0.6497	NPC288838
Remote Similarity	0.6485	NPC469308
Remote Similarity	0.648	NPC40070
Remote Similarity	0.6467	NPC478185
Remote Similarity	0.6464	NPC120070
Remote Similarity	0.6455	NPC471579
Remote Similarity	0.6452	NPC49217
Remote Similarity	0.6441	NPC86288
Remote Similarity	0.6441	NPC159856
Remote Similarity	0.6441	NPC314372
Remote Similarity	0.6437	NPC88097
Remote Similarity	0.6432	NPC478182
Remote Similarity	0.6421	NPC474958
Remote Similarity	0.6416	NPC150259
Remote Similarity	0.6402	NPC265605
Remote Similarity	0.6402	NPC48564
Remote Similarity	0.6402	NPC182570
Remote Similarity	0.64	NPC284635
Remote Similarity	0.6398	NPC148140
Remote Similarity	0.6398	NPC280864
Remote Similarity	0.6398	NPC17751
Remote Similarity	0.6389	NPC53947
Remote Similarity	0.6386	NPC476322
Remote Similarity	0.6378	NPC253687
Remote Similarity	0.6369	NPC471957
Remote Similarity	0.6364	NPC56233
Remote Similarity	0.6364	NPC478183
Remote Similarity	0.6359	NPC56765
Remote Similarity	0.6358	NPC471402
Remote Similarity	0.6358	NPC81561
Remote Similarity	0.6358	NPC297486
Remote Similarity	0.6358	NPC240136
Remote Similarity	0.6354	NPC265710
Remote Similarity	0.6343	NPC316811
Remote Similarity	0.6331	NPC89490
Remote Similarity	0.6329	NPC27802
Remote Similarity	0.6324	NPC44773
Remote Similarity	0.6324	NPC215584
Remote Similarity	0.6321	NPC16659
Remote Similarity	0.6319	NPC162689
Remote Similarity	0.6319	NPC54102
Remote Similarity	0.6316	NPC471322
Remote Similarity	0.6313	NPC316069
Remote Similarity	0.6302	NPC473380
Remote Similarity	0.6302	NPC240088
Remote Similarity	0.6298	NPC105818
Remote Similarity	0.6298	NPC24678
Remote Similarity	0.6298	NPC116555
Remote Similarity	0.6296	NPC32534
Remote Similarity	0.6296	NPC91895
Remote Similarity	0.6294	NPC475105
Remote Similarity	0.6294	NPC475090
Remote Similarity	0.6294	NPC329896
Remote Similarity	0.6289	NPC191415
Remote Similarity	0.6283	NPC297034
Remote Similarity	0.6264	NPC470823
Remote Similarity	0.6264	NPC216713
Remote Similarity	0.6264	NPC218268
Remote Similarity	0.6257	NPC247987
Remote Similarity	0.6257	NPC470440
Remote Similarity	0.6257	NPC22079
Remote Similarity	0.6257	NPC90723
Remote Similarity	0.6256	NPC102755
Remote Similarity	0.6256	NPC48938
Remote Similarity	0.6243	NPC282531
Remote Similarity	0.6242	NPC76540
Remote Similarity	0.6242	NPC231655
Remote Similarity	0.6242	NPC215519
Remote Similarity	0.6236	NPC20144
Remote Similarity	0.623	NPC469765
Remote Similarity	0.623	NPC200214
Remote Similarity	0.623	NPC138842
Remote Similarity	0.623	NPC259644
Remote Similarity	0.623	NPC469763
Remote Similarity	0.623	NPC469786
Remote Similarity	0.623	NPC25008
Remote Similarity	0.623	NPC469760
Remote Similarity	0.623	NPC73952
Remote Similarity	0.623	NPC141926
Remote Similarity	0.6228	NPC290094
Remote Similarity	0.6224	NPC284678
Remote Similarity	0.6216	NPC286427
Remote Similarity	0.6216	NPC216643
Remote Similarity	0.6215	NPC2949
Remote Similarity	0.6215	NPC59084
Remote Similarity	0.6199	NPC476131
Remote Similarity	0.6196	NPC80597
Remote Similarity	0.6196	NPC75540
Remote Similarity	0.6196	NPC211572
Remote Similarity	0.6196	NPC34844
Remote Similarity	0.6196	NPC70922
Remote Similarity	0.6196	NPC212376
Remote Similarity	0.6183	NPC318065
Remote Similarity	0.6183	NPC206819
Remote Similarity	0.6183	NPC41257
Remote Similarity	0.6183	NPC135141
Remote Similarity	0.6183	NPC92796
Remote Similarity	0.618	NPC63157
Remote Similarity	0.618	NPC473868
Remote Similarity	0.6179	NPC471603
Remote Similarity	0.6178	NPC201634
Remote Similarity	0.6173	NPC143156
Remote Similarity	0.6171	NPC216159
Remote Similarity	0.6168	NPC41174
Remote Similarity	0.6167	NPC285731
Remote Similarity	0.6163	NPC69914
Remote Similarity	0.6162	NPC469785
Remote Similarity	0.6162	NPC62749
Remote Similarity	0.615	NPC279918
Remote Similarity	0.615	NPC231536
Remote Similarity	0.6149	NPC235843
Remote Similarity	0.6141	NPC232798
Remote Similarity	0.6129	NPC469762
Remote Similarity	0.6129	NPC469897
Remote Similarity	0.6118	NPC169625
Remote Similarity	0.6118	NPC202957
Remote Similarity	0.6118	NPC250361
Remote Similarity	0.6117	NPC282231
Remote Similarity	0.6114	NPC280297

Drug Structure

NPD409 OpenBabel08201723122D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.5981 1.5000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 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 -1.7321 3.0000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 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 1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 H 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 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 7 17 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 10 17 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 M END $$$$

External Identifiers

TTD	DNCL003094
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9926001
ChEBI
CAS Number

Drug Properties

Molecular Weight	287.97
ALogP	0.7331
MLogP	1.79
XLogP	1.581
HDA	4
HBD	2
Rotatable Bonds	6
TPSA	77.82
RO5 Violation	0