NPASS drugs

Drug Information

Drug ID:	NPD1988
Drug Name:	Msx-122
Molecular Formula:	C16H16N6
Canonical SMILES:	c1cnc(nc1)NCc1ccc(cc1)CNc1ncccn1
Standard InCHI:	InChI=1S/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22)
Standard InCHIKey:	PXZXYRKDDXKDTK-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1988

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	870
0.1-0.2	10579
0.2-0.3	12868
0.3-0.4	3526
0.4-0.5	1782
0.5-0.6	997
0.6-0.7	239
0.7-0.8	29
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	0.774	NPC101165
Intermediate Similarity	0.7619	NPC471322
Intermediate Similarity	0.7569	NPC166424
Intermediate Similarity	0.7569	NPC146373
Intermediate Similarity	0.7569	NPC245244
Intermediate Similarity	0.75	NPC476322
Intermediate Similarity	0.7483	NPC476131
Intermediate Similarity	0.7432	NPC69914
Intermediate Similarity	0.7321	NPC317054
Intermediate Similarity	0.726	NPC27740
Intermediate Similarity	0.7256	NPC470203
Intermediate Similarity	0.7203	NPC91958
Intermediate Similarity	0.7195	NPC470204
Intermediate Similarity	0.7133	NPC297486
Intermediate Similarity	0.7133	NPC471402
Intermediate Similarity	0.7133	NPC240136
Intermediate Similarity	0.7113	NPC84268
Intermediate Similarity	0.7083	NPC143603
Intermediate Similarity	0.7067	NPC89490
Intermediate Similarity	0.7055	NPC476219
Intermediate Similarity	0.7044	NPC86288
Intermediate Similarity	0.7037	NPC470233
Intermediate Similarity	0.702	NPC475105
Intermediate Similarity	0.702	NPC329896
Intermediate Similarity	0.702	NPC475090
Intermediate Similarity	0.7019	NPC282531
Intermediate Similarity	0.7007	NPC329825
Intermediate Similarity	0.7	NPC27802
Intermediate Similarity	0.7	NPC201634
Remote Similarity	0.6988	NPC122141
Remote Similarity	0.6974	NPC282398
Remote Similarity	0.6959	NPC290094
Remote Similarity	0.6951	NPC120070
Remote Similarity	0.6946	NPC225018
Remote Similarity	0.6939	NPC265605
Remote Similarity	0.6939	NPC48564
Remote Similarity	0.6939	NPC182570
Remote Similarity	0.6923	NPC314102
Remote Similarity	0.6923	NPC251722
Remote Similarity	0.6894	NPC143872
Remote Similarity	0.6872	NPC472289
Remote Similarity	0.6871	NPC40070
Remote Similarity	0.6846	NPC46358
Remote Similarity	0.6826	NPC300238
Remote Similarity	0.6821	NPC202957
Remote Similarity	0.6821	NPC169625
Remote Similarity	0.6807	NPC476464
Remote Similarity	0.6805	NPC317105
Remote Similarity	0.6788	NPC138842
Remote Similarity	0.6788	NPC325903
Remote Similarity	0.6786	NPC76540
Remote Similarity	0.6776	NPC471313
Remote Similarity	0.6776	NPC471311
Remote Similarity	0.6748	NPC114209
Remote Similarity	0.6748	NPC469811
Remote Similarity	0.6747	NPC476297
Remote Similarity	0.6744	NPC164664
Remote Similarity	0.6738	NPC469308
Remote Similarity	0.6728	NPC204141
Remote Similarity	0.6724	NPC471579
Remote Similarity	0.6723	NPC307191
Remote Similarity	0.6709	NPC105127
Remote Similarity	0.6707	NPC321911
Remote Similarity	0.6687	NPC469783
Remote Similarity	0.6687	NPC469779
Remote Similarity	0.6687	NPC63545
Remote Similarity	0.6687	NPC469784
Remote Similarity	0.6687	NPC469768
Remote Similarity	0.6687	NPC469767
Remote Similarity	0.6687	NPC469761
Remote Similarity	0.6687	NPC469780
Remote Similarity	0.6687	NPC288838
Remote Similarity	0.6686	NPC215584
Remote Similarity	0.6686	NPC44773
Remote Similarity	0.6667	NPC53947
Remote Similarity	0.6667	NPC193740
Remote Similarity	0.6667	NPC167635
Remote Similarity	0.6667	NPC235843
Remote Similarity	0.6667	NPC469897
Remote Similarity	0.6648	NPC467063
Remote Similarity	0.6648	NPC108011
Remote Similarity	0.6646	NPC201380
Remote Similarity	0.6646	NPC179787
Remote Similarity	0.6646	NPC96102
Remote Similarity	0.6646	NPC469766
Remote Similarity	0.6629	NPC297034
Remote Similarity	0.6627	NPC469975
Remote Similarity	0.6627	NPC56765
Remote Similarity	0.6625	NPC110126
Remote Similarity	0.6625	NPC32002
Remote Similarity	0.6625	NPC73767
Remote Similarity	0.6625	NPC315348
Remote Similarity	0.6625	NPC316811
Remote Similarity	0.6604	NPC125746
Remote Similarity	0.6604	NPC84911
Remote Similarity	0.6603	NPC82295
Remote Similarity	0.6603	NPC256893
Remote Similarity	0.6568	NPC216643
Remote Similarity	0.6562	NPC169433
Remote Similarity	0.6541	NPC261195
Remote Similarity	0.6541	NPC29886
Remote Similarity	0.6532	NPC49217
Remote Similarity	0.6528	NPC116555
Remote Similarity	0.6512	NPC90723
Remote Similarity	0.6512	NPC97367
Remote Similarity	0.6497	NPC324611
Remote Similarity	0.6497	NPC280852
Remote Similarity	0.6481	NPC279081
Remote Similarity	0.648	NPC16659
Remote Similarity	0.6475	NPC83987
Remote Similarity	0.6471	NPC286427
Remote Similarity	0.6448	NPC254762
Remote Similarity	0.6446	NPC470111
Remote Similarity	0.6442	NPC476454
Remote Similarity	0.6433	NPC206819
Remote Similarity	0.6433	NPC41257
Remote Similarity	0.6433	NPC92796
Remote Similarity	0.6433	NPC135141
Remote Similarity	0.6433	NPC318065
Remote Similarity	0.6425	NPC265710
Remote Similarity	0.6424	NPC314372
Remote Similarity	0.642	NPC88097
Remote Similarity	0.6404	NPC130570
Remote Similarity	0.6402	NPC190296
Remote Similarity	0.6398	NPC150259
Remote Similarity	0.6398	NPC471312
Remote Similarity	0.6384	NPC208060
Remote Similarity	0.638	NPC230002
Remote Similarity	0.6379	NPC17751
Remote Similarity	0.6379	NPC280864
Remote Similarity	0.6374	NPC236711
Remote Similarity	0.6369	NPC24678
Remote Similarity	0.6369	NPC105818
Remote Similarity	0.6358	NPC124542
Remote Similarity	0.6358	NPC59779
Remote Similarity	0.6358	NPC224632
Remote Similarity	0.6358	NPC471177
Remote Similarity	0.6358	NPC253687
Remote Similarity	0.635	NPC267811
Remote Similarity	0.6347	NPC21605
Remote Similarity	0.6347	NPC477974
Remote Similarity	0.6328	NPC476688
Remote Similarity	0.6328	NPC476686
Remote Similarity	0.6328	NPC105758
Remote Similarity	0.6325	NPC159856
Remote Similarity	0.6322	NPC478184
Remote Similarity	0.6319	NPC231655
Remote Similarity	0.6313	NPC471603
Remote Similarity	0.6313	NPC474958
Remote Similarity	0.631	NPC216550
Remote Similarity	0.6307	NPC278874
Remote Similarity	0.6303	NPC20144
Remote Similarity	0.6296	NPC65408
Remote Similarity	0.6294	NPC469765
Remote Similarity	0.6294	NPC469760
Remote Similarity	0.6294	NPC259644
Remote Similarity	0.6294	NPC469763
Remote Similarity	0.6294	NPC469786
Remote Similarity	0.6294	NPC73952
Remote Similarity	0.6294	NPC25008
Remote Similarity	0.6292	NPC477611
Remote Similarity	0.6291	NPC54102
Remote Similarity	0.6291	NPC162689
Remote Similarity	0.6286	NPC195507
Remote Similarity	0.6286	NPC2165
Remote Similarity	0.6286	NPC471178
Remote Similarity	0.6282	NPC135488
Remote Similarity	0.628	NPC115611
Remote Similarity	0.628	NPC284635
Remote Similarity	0.628	NPC59084
Remote Similarity	0.6278	NPC240088
Remote Similarity	0.6278	NPC473380
Remote Similarity	0.6278	NPC237188
Remote Similarity	0.6278	NPC157583
Remote Similarity	0.6264	NPC477891
Remote Similarity	0.6258	NPC52764
Remote Similarity	0.6257	NPC70922
Remote Similarity	0.6257	NPC212376
Remote Similarity	0.6257	NPC211572
Remote Similarity	0.6257	NPC80597
Remote Similarity	0.6257	NPC75540
Remote Similarity	0.625	NPC471957
Remote Similarity	0.6243	NPC221786
Remote Similarity	0.6243	NPC475990
Remote Similarity	0.6243	NPC474880
Remote Similarity	0.6242	NPC63157
Remote Similarity	0.6242	NPC473868
Remote Similarity	0.6242	NPC306397
Remote Similarity	0.6237	NPC103119
Remote Similarity	0.6236	NPC82331
Remote Similarity	0.6235	NPC216159
Remote Similarity	0.6235	NPC325252
Remote Similarity	0.623	NPC34837
Remote Similarity	0.6229	NPC247987
Remote Similarity	0.6229	NPC478182
Remote Similarity	0.6228	NPC467188
Remote Similarity	0.6225	NPC81561
Remote Similarity	0.6221	NPC469785
Remote Similarity	0.6215	NPC63751
Remote Similarity	0.6207	NPC229173

Drug Structure

NPD1988 OpenBabel08211701392D 24 26 0 0 0 0 0 0 0 0999 V2000 8.6603 1.0000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 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 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 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 7.7942 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 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 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 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 6.0622 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 13 2 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 6 14 1 0 0 0 0 7 17 1 0 0 0 0 8 18 2 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	292.14
ALogP	-0.8176
MLogP	2.56
XLogP	2.402
HDA	6
HBD	2
Rotatable Bonds	6
TPSA	75.62
RO5 Violation	0