NPASS drugs

Drug Information

Drug ID:	NPD3485
Drug Name:
Molecular Formula:	C19H22N4O2
Canonical SMILES:	COC(=Nc1cccc(c1CNc1cccn2c1nc(c2C)C)C)O
Standard InCHI:	InChI=1S/C19H22N4O2/c1-12-7-5-8-16(22-19(24)25-4)15(12)11-20-17-9-6-10-23-14(3)13(2)21-18(17)23/h5-10,20H,11H2,1-4H3,(H,22,24)
Standard InCHIKey:	NZQTVUWEPPDOKK-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3485

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	458
0.1-0.2	6468
0.2-0.3	16831
0.3-0.4	3416
0.4-0.5	1495
0.5-0.6	1423
0.6-0.7	715
0.7-0.8	83
0.8-0.85	0
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	0.858	NPC317054
Intermediate Similarity	0.7921	NPC470203
Intermediate Similarity	0.7865	NPC470204
Intermediate Similarity	0.774	NPC476219
Intermediate Similarity	0.774	NPC476297
Intermediate Similarity	0.7624	NPC225018
Intermediate Similarity	0.7611	NPC300238
Intermediate Similarity	0.7569	NPC122141
Intermediate Similarity	0.7514	NPC321911
Intermediate Similarity	0.7487	NPC108011
Intermediate Similarity	0.7458	NPC469811
Intermediate Similarity	0.7458	NPC179787
Intermediate Similarity	0.7458	NPC201380
Intermediate Similarity	0.745	NPC469308
Intermediate Similarity	0.7401	NPC63545
Intermediate Similarity	0.7389	NPC325903
Intermediate Similarity	0.7382	NPC307191
Intermediate Similarity	0.736	NPC470111
Intermediate Similarity	0.7333	NPC469975
Intermediate Similarity	0.7318	NPC282531
Intermediate Similarity	0.7317	NPC116555
Intermediate Similarity	0.7312	NPC49217
Intermediate Similarity	0.7268	NPC236711
Intermediate Similarity	0.7263	NPC114209
Intermediate Similarity	0.7253	NPC120070
Intermediate Similarity	0.724	NPC16659
Intermediate Similarity	0.7228	NPC56765
Intermediate Similarity	0.7204	NPC478182
Intermediate Similarity	0.7204	NPC317105
Intermediate Similarity	0.7204	NPC478184
Intermediate Similarity	0.7188	NPC265710
Intermediate Similarity	0.7182	NPC40070
Intermediate Similarity	0.7177	NPC471603
Intermediate Similarity	0.7151	NPC314372
Intermediate Similarity	0.7151	NPC204141
Intermediate Similarity	0.7143	NPC194411
Intermediate Similarity	0.7143	NPC282247
Intermediate Similarity	0.7135	NPC42483
Intermediate Similarity	0.7135	NPC190296
Intermediate Similarity	0.7135	NPC68354
Intermediate Similarity	0.7129	NPC54981
Intermediate Similarity	0.7123	NPC267811
Intermediate Similarity	0.712	NPC275305
Intermediate Similarity	0.712	NPC37423
Intermediate Similarity	0.7119	NPC115611
Intermediate Similarity	0.7112	NPC90723
Intermediate Similarity	0.7111	NPC143872
Intermediate Similarity	0.7105	NPC82331
Intermediate Similarity	0.7097	NPC44773
Intermediate Similarity	0.7097	NPC215584
Intermediate Similarity	0.7088	NPC105818
Intermediate Similarity	0.7088	NPC24678
Intermediate Similarity	0.7083	NPC474958
Intermediate Similarity	0.7083	NPC280852
Intermediate Similarity	0.7083	NPC130570
Intermediate Similarity	0.7062	NPC110126
Intermediate Similarity	0.7062	NPC73767
Intermediate Similarity	0.7052	NPC471322
Intermediate Similarity	0.7047	NPC473380
Intermediate Similarity	0.7047	NPC240088
Intermediate Similarity	0.7043	NPC92796
Intermediate Similarity	0.7043	NPC135141
Intermediate Similarity	0.7043	NPC318065
Intermediate Similarity	0.7043	NPC293487
Intermediate Similarity	0.7043	NPC206819
Intermediate Similarity	0.7027	NPC158055
Intermediate Similarity	0.7022	NPC469784
Intermediate Similarity	0.7022	NPC469767
Intermediate Similarity	0.7022	NPC469779
Intermediate Similarity	0.7022	NPC469761
Intermediate Similarity	0.7022	NPC469780
Intermediate Similarity	0.7022	NPC469783
Intermediate Similarity	0.7022	NPC469768
Intermediate Similarity	0.7021	NPC311276
Intermediate Similarity	0.7011	NPC469763
Intermediate Similarity	0.7011	NPC73952
Intermediate Similarity	0.7011	NPC469765
Intermediate Similarity	0.7011	NPC469786
Intermediate Similarity	0.7011	NPC25008
Intermediate Similarity	0.7011	NPC469760
Intermediate Similarity	0.7011	NPC259644
Intermediate Similarity	0.701	NPC215795
Intermediate Similarity	0.701	NPC176199
Intermediate Similarity	0.7	NPC69843
Remote Similarity	0.6995	NPC53947
Remote Similarity	0.6989	NPC286427
Remote Similarity	0.6989	NPC469762
Remote Similarity	0.6986	NPC71238
Remote Similarity	0.6983	NPC469766
Remote Similarity	0.6978	NPC471957
Remote Similarity	0.6973	NPC212376
Remote Similarity	0.6973	NPC75540
Remote Similarity	0.6973	NPC70922
Remote Similarity	0.6973	NPC211572
Remote Similarity	0.6973	NPC80597
Remote Similarity	0.6961	NPC265576
Remote Similarity	0.6961	NPC159856
Remote Similarity	0.6957	NPC470233
Remote Similarity	0.6952	NPC477591
Remote Similarity	0.6952	NPC41257
Remote Similarity	0.6949	NPC105127
Remote Similarity	0.6949	NPC84911
Remote Similarity	0.6947	NPC478183
Remote Similarity	0.6935	NPC51054
Remote Similarity	0.6935	NPC469785
Remote Similarity	0.6923	NPC288838
Remote Similarity	0.6923	NPC12649
Remote Similarity	0.6919	NPC476341
Remote Similarity	0.6916	NPC39092
Remote Similarity	0.6909	NPC107160
Remote Similarity	0.6904	NPC48938
Remote Similarity	0.69	NPC472289
Remote Similarity	0.6898	NPC129721
Remote Similarity	0.6897	NPC282398
Remote Similarity	0.6895	NPC274229
Remote Similarity	0.6893	NPC96102
Remote Similarity	0.6893	NPC261195
Remote Similarity	0.6893	NPC29886
Remote Similarity	0.6888	NPC24864
Remote Similarity	0.6884	NPC62749
Remote Similarity	0.6878	NPC478185
Remote Similarity	0.6875	NPC91895
Remote Similarity	0.6875	NPC32534
Remote Similarity	0.6872	NPC104483
Remote Similarity	0.6869	NPC284678
Remote Similarity	0.6866	NPC95783
Remote Similarity	0.6859	NPC160105
Remote Similarity	0.6859	NPC474561
Remote Similarity	0.6859	NPC49954
Remote Similarity	0.6859	NPC56233
Remote Similarity	0.6856	NPC471579
Remote Similarity	0.6854	NPC251722
Remote Similarity	0.6854	NPC314102
Remote Similarity	0.6854	NPC150259
Remote Similarity	0.6842	NPC295452
Remote Similarity	0.6842	NPC171393
Remote Similarity	0.6842	NPC40779
Remote Similarity	0.6836	NPC198988
Remote Similarity	0.6828	NPC200214
Remote Similarity	0.6823	NPC201700
Remote Similarity	0.6823	NPC63751
Remote Similarity	0.682	NPC250178
Remote Similarity	0.681	NPC475288
Remote Similarity	0.68	NPC94752
Remote Similarity	0.6798	NPC325252
Remote Similarity	0.6798	NPC216159
Remote Similarity	0.6789	NPC282231
Remote Similarity	0.6788	NPC97343
Remote Similarity	0.6786	NPC59269
Remote Similarity	0.6782	NPC231536
Remote Similarity	0.6774	NPC216713
Remote Similarity	0.6769	NPC469938
Remote Similarity	0.6768	NPC191415
Remote Similarity	0.6761	NPC101165
Remote Similarity	0.6761	NPC82295
Remote Similarity	0.676	NPC125746
Remote Similarity	0.6753	NPC470498
Remote Similarity	0.6751	NPC11126
Remote Similarity	0.675	NPC15102
Remote Similarity	0.6744	NPC27740
Remote Similarity	0.6741	NPC470323
Remote Similarity	0.674	NPC279081
Remote Similarity	0.674	NPC59084
Remote Similarity	0.6737	NPC279918
Remote Similarity	0.6734	NPC102755
Remote Similarity	0.6734	NPC471609
Remote Similarity	0.6726	NPC156003
Remote Similarity	0.6722	NPC169433
Remote Similarity	0.672	NPC216643
Remote Similarity	0.672	NPC33421
Remote Similarity	0.6718	NPC314603
Remote Similarity	0.6716	NPC304187
Remote Similarity	0.6716	NPC324149
Remote Similarity	0.6716	NPC473342
Remote Similarity	0.6716	NPC477166
Remote Similarity	0.6716	NPC477167
Remote Similarity	0.6711	NPC267078
Remote Similarity	0.6711	NPC30540
Remote Similarity	0.6711	NPC935
Remote Similarity	0.6703	NPC473868
Remote Similarity	0.6703	NPC63157
Remote Similarity	0.67	NPC228835
Remote Similarity	0.6696	NPC116622
Remote Similarity	0.6685	NPC88097
Remote Similarity	0.6685	NPC470440
Remote Similarity	0.6684	NPC54988
Remote Similarity	0.6683	NPC233936
Remote Similarity	0.6682	NPC473376
Remote Similarity	0.6681	NPC474357
Remote Similarity	0.6667	NPC160666
Remote Similarity	0.6667	NPC280290
Remote Similarity	0.6667	NPC194640
Remote Similarity	0.6667	NPC247987
Remote Similarity	0.6667	NPC20144
Remote Similarity	0.6667	NPC476464
Remote Similarity	0.6667	NPC213468
Remote Similarity	0.6651	NPC242923
Remote Similarity	0.665	NPC472109
Remote Similarity	0.665	NPC472110
Remote Similarity	0.6648	NPC296437

Drug Structure

NPD3485 OpenBabel08211703112D 27 29 0 0 0 0 0 0 0 0999 V2000 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 1.7213 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 5.1962 -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 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 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 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 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 4.3301 -1.5000 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 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 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 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 5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 12 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 22 2 3 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002951
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	338.17
ALogP	1.6969
MLogP	2.89
XLogP	4.732
HDA	6
HBD	2
Rotatable Bonds	10
TPSA	71.15
RO5 Violation	0