NPASS drugs

Drug Information

Drug ID:	NPD2930
Drug Name:
Molecular Formula:	C18H20N6
Canonical SMILES:	c1ccc(cc1)c1ncc([nH]1)CN1CCN(CC1)c1ncccn1
Standard InCHI:	InChI=1S/C18H20N6/c1-2-5-15(6-3-1)17-21-13-16(22-17)14-23-9-11-24(12-10-23)18-19-7-4-8-20-18/h1-8,13H,9-12,14H2,(H,21,22)
Standard InCHIKey:	OTVQCHUIPJYASM-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2930

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	1163
0.1-0.2	11180
0.2-0.3	13092
0.3-0.4	2393
0.4-0.5	1316
0.5-0.6	1127
0.6-0.7	527
0.7-0.8	86
0.8-0.85	5
0.85-0.9	1
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
High Similarity	0.8529	NPC317054
Intermediate Similarity	0.8383	NPC470203
Intermediate Similarity	0.8323	NPC470204
Intermediate Similarity	0.8118	NPC469308
Intermediate Similarity	0.8107	NPC122141
Intermediate Similarity	0.8	NPC114209
Intermediate Similarity	0.787	NPC476219
Intermediate Similarity	0.7831	NPC63545
Intermediate Similarity	0.7811	NPC325903
Intermediate Similarity	0.7803	NPC317105
Intermediate Similarity	0.7784	NPC201380
Intermediate Similarity	0.7784	NPC469811
Intermediate Similarity	0.7784	NPC179787
Intermediate Similarity	0.7778	NPC307191
Intermediate Similarity	0.7751	NPC470233
Intermediate Similarity	0.7738	NPC282531
Intermediate Similarity	0.7738	NPC321911
Intermediate Similarity	0.7654	NPC280852
Intermediate Similarity	0.7644	NPC225018
Intermediate Similarity	0.763	NPC300238
Intermediate Similarity	0.7614	NPC471603
Intermediate Similarity	0.756	NPC204141
Intermediate Similarity	0.7558	NPC120070
Intermediate Similarity	0.7558	NPC476297
Intermediate Similarity	0.7515	NPC143872
Intermediate Similarity	0.75	NPC116555
Intermediate Similarity	0.75	NPC216159
Intermediate Similarity	0.75	NPC471579
Intermediate Similarity	0.7471	NPC236711
Intermediate Similarity	0.7463	NPC267811
Intermediate Similarity	0.7443	NPC253687
Intermediate Similarity	0.7425	NPC284635
Intermediate Similarity	0.7405	NPC108011
Intermediate Similarity	0.7389	NPC82331
Intermediate Similarity	0.7384	NPC40070
Intermediate Similarity	0.7365	NPC88097
Intermediate Similarity	0.7321	NPC115611
Intermediate Similarity	0.7302	NPC231536
Intermediate Similarity	0.7268	NPC474958
Intermediate Similarity	0.7263	NPC274229
Intermediate Similarity	0.7262	NPC73767
Intermediate Similarity	0.7262	NPC110126
Intermediate Similarity	0.7246	NPC105127
Intermediate Similarity	0.7246	NPC125746
Intermediate Similarity	0.7243	NPC16659
Intermediate Similarity	0.7219	NPC469783
Intermediate Similarity	0.7219	NPC469784
Intermediate Similarity	0.7219	NPC469761
Intermediate Similarity	0.7219	NPC469780
Intermediate Similarity	0.7219	NPC469767
Intermediate Similarity	0.7219	NPC469779
Intermediate Similarity	0.7219	NPC469768
Intermediate Similarity	0.7209	NPC288838
Intermediate Similarity	0.7189	NPC265710
Intermediate Similarity	0.7186	NPC96102
Intermediate Similarity	0.7184	NPC53947
Intermediate Similarity	0.7176	NPC469766
Intermediate Similarity	0.7168	NPC470111
Intermediate Similarity	0.7163	NPC130570
Intermediate Similarity	0.7158	NPC472289
Intermediate Similarity	0.7152	NPC82295
Intermediate Similarity	0.7152	NPC101165
Intermediate Similarity	0.7143	NPC97343
Intermediate Similarity	0.7143	NPC84911
Intermediate Similarity	0.7135	NPC473380
Intermediate Similarity	0.7135	NPC240088
Intermediate Similarity	0.7135	NPC56765
Intermediate Similarity	0.7127	NPC49217
Intermediate Similarity	0.7126	NPC198988
Intermediate Similarity	0.7111	NPC478184
Intermediate Similarity	0.7095	NPC229173
Intermediate Similarity	0.7095	NPC44773
Intermediate Similarity	0.7095	NPC215584
Intermediate Similarity	0.7083	NPC261195
Intermediate Similarity	0.7083	NPC29886
Intermediate Similarity	0.7079	NPC216643
Intermediate Similarity	0.7069	NPC21605
Intermediate Similarity	0.7059	NPC282247
Intermediate Similarity	0.7052	NPC86288
Intermediate Similarity	0.7045	NPC469975
Intermediate Similarity	0.7042	NPC470323
Intermediate Similarity	0.7041	NPC265576
Intermediate Similarity	0.7039	NPC474880
Intermediate Similarity	0.7039	NPC475990
Intermediate Similarity	0.7039	NPC221786
Intermediate Similarity	0.7037	NPC27740
Intermediate Similarity	0.7018	NPC279081
Intermediate Similarity	0.7018	NPC59084
Intermediate Similarity	0.7017	NPC478182
Intermediate Similarity	0.7017	NPC247987
Intermediate Similarity	0.7009	NPC267078
Intermediate Similarity	0.7009	NPC935
Remote Similarity	0.6994	NPC166424
Remote Similarity	0.6994	NPC146373
Remote Similarity	0.6994	NPC245244
Remote Similarity	0.6982	NPC325252
Remote Similarity	0.6978	NPC17751
Remote Similarity	0.6978	NPC280864
Remote Similarity	0.6977	NPC63157
Remote Similarity	0.6977	NPC474357
Remote Similarity	0.6977	NPC197068
Remote Similarity	0.6977	NPC473868
Remote Similarity	0.6954	NPC314372
Remote Similarity	0.6944	NPC92796
Remote Similarity	0.6944	NPC293487
Remote Similarity	0.6944	NPC206819
Remote Similarity	0.6944	NPC318065
Remote Similarity	0.6944	NPC135141
Remote Similarity	0.6941	NPC314102
Remote Similarity	0.6941	NPC251722
Remote Similarity	0.694	NPC56233
Remote Similarity	0.6936	NPC190296
Remote Similarity	0.6936	NPC42483
Remote Similarity	0.6933	NPC476322
Remote Similarity	0.6928	NPC476131
Remote Similarity	0.6923	NPC90723
Remote Similarity	0.6919	NPC230002
Remote Similarity	0.6919	NPC2949
Remote Similarity	0.6901	NPC107160
Remote Similarity	0.6893	NPC24678
Remote Similarity	0.6893	NPC105818
Remote Similarity	0.6889	NPC286427
Remote Similarity	0.6886	NPC69914
Remote Similarity	0.6878	NPC54981
Remote Similarity	0.6865	NPC474897
Remote Similarity	0.6857	NPC159856
Remote Similarity	0.6852	NPC182570
Remote Similarity	0.6852	NPC48564
Remote Similarity	0.6852	NPC265605
Remote Similarity	0.6851	NPC41257
Remote Similarity	0.6851	NPC477591
Remote Similarity	0.6848	NPC478183
Remote Similarity	0.6845	NPC471322
Remote Similarity	0.6845	NPC297034
Remote Similarity	0.6842	NPC191415
Remote Similarity	0.6839	NPC20144
Remote Similarity	0.6837	NPC69843
Remote Similarity	0.6833	NPC476464
Remote Similarity	0.6828	NPC201634
Remote Similarity	0.6816	NPC469786
Remote Similarity	0.6816	NPC73952
Remote Similarity	0.6816	NPC200214
Remote Similarity	0.6816	NPC259644
Remote Similarity	0.6816	NPC469760
Remote Similarity	0.6816	NPC469763
Remote Similarity	0.6816	NPC138842
Remote Similarity	0.6816	NPC469765
Remote Similarity	0.6816	NPC25008
Remote Similarity	0.6806	NPC102755
Remote Similarity	0.6806	NPC48938
Remote Similarity	0.6798	NPC475288
Remote Similarity	0.6793	NPC195507
Remote Similarity	0.6793	NPC2165
Remote Similarity	0.6792	NPC84268
Remote Similarity	0.6791	NPC477611
Remote Similarity	0.6788	NPC17273
Remote Similarity	0.6788	NPC141612
Remote Similarity	0.6788	NPC135601
Remote Similarity	0.6786	NPC282398
Remote Similarity	0.6784	NPC218268
Remote Similarity	0.678	NPC471957
Remote Similarity	0.6778	NPC80597
Remote Similarity	0.6778	NPC212376
Remote Similarity	0.6778	NPC70922
Remote Similarity	0.6778	NPC211572
Remote Similarity	0.6778	NPC75540
Remote Similarity	0.6776	NPC478185
Remote Similarity	0.6771	NPC284678
Remote Similarity	0.6768	NPC46358
Remote Similarity	0.6765	NPC166492
Remote Similarity	0.6765	NPC473362
Remote Similarity	0.6761	NPC470440
Remote Similarity	0.6744	NPC150259
Remote Similarity	0.674	NPC469785
Remote Similarity	0.6739	NPC21174
Remote Similarity	0.6739	NPC271797
Remote Similarity	0.6736	NPC99939
Remote Similarity	0.6736	NPC308931
Remote Similarity	0.6736	NPC15102
Remote Similarity	0.6732	NPC71238
Remote Similarity	0.6725	NPC296437
Remote Similarity	0.6724	NPC476521
Remote Similarity	0.6722	NPC232798
Remote Similarity	0.672	NPC63751
Remote Similarity	0.6705	NPC476433
Remote Similarity	0.6705	NPC476528
Remote Similarity	0.6704	NPC33421
Remote Similarity	0.6703	NPC469762
Remote Similarity	0.6701	NPC324149
Remote Similarity	0.6701	NPC62749
Remote Similarity	0.6686	NPC22079
Remote Similarity	0.6685	NPC34844
Remote Similarity	0.6684	NPC467063
Remote Similarity	0.6684	NPC91895
Remote Similarity	0.6684	NPC194411
Remote Similarity	0.6684	NPC21429
Remote Similarity	0.6684	NPC32534
Remote Similarity	0.6684	NPC59269
Remote Similarity	0.6682	NPC39092
Remote Similarity	0.6682	NPC171393

Drug Structure

NPD2930 OpenBabel08211702562D 25 28 0 0 0 0 0 0 0 0999 V2000 7.4990 2.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0868 2.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5045 2.8385 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 7.6801 1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 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 2.5981 -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 1.7321 -1.0000 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 6.1097 -1.4067 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 6.6856 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 0.2024 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 0.8660 1.5000 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 6.7788 -0.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -0.0055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -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 4.5575 0.6637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 7 19 1 0 0 0 0 8 20 2 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000898
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	188942
ChEBI
CAS Number

Drug Properties

Molecular Weight	320.17
ALogP	-0.336
MLogP	2.78
XLogP	2.978
HDA	6
HBD	1
Rotatable Bonds	4
TPSA	60.94
RO5 Violation	0