NPASS drugs

Drug Information

Drug ID:	NPD3347
Drug Name:
Molecular Formula:	C19H19N3O
Canonical SMILES:	CC(Cc1cnc[nH]1)N/C(=C/1C=CC=CC1=O)/c1ccccc1
Standard InCHI:	InChI=1S/C19H19N3O/c1-14(11-16-12-20-13-21-16)22-19(15-7-3-2-4-8-15)17-9-5-6-10-18(17)23/h2-10,12-14,22H,11H2,1H3,(H,20,21)/b19-17+
Standard InCHIKey:	NDSIMLLWOSEGGX-HTXNQAPBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3347

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	426
0.1-0.2	5151
0.2-0.3	15424
0.3-0.4	6076
0.4-0.5	1746
0.5-0.6	1373
0.6-0.7	643
0.7-0.8	50
0.8-0.85	1
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	0.8313	NPC282531
Intermediate Similarity	0.7884	NPC116555
Intermediate Similarity	0.7668	NPC54981
Intermediate Similarity	0.7653	NPC267811
Intermediate Similarity	0.7647	NPC300238
Intermediate Similarity	0.764	NPC16659
Intermediate Similarity	0.7584	NPC265710
Intermediate Similarity	0.7558	NPC470203
Intermediate Similarity	0.7528	NPC240088
Intermediate Similarity	0.7528	NPC473380
Intermediate Similarity	0.7513	NPC71238
Intermediate Similarity	0.75	NPC470204
Intermediate Similarity	0.7485	NPC114209
Intermediate Similarity	0.7353	NPC469975
Intermediate Similarity	0.7318	NPC317054
Intermediate Similarity	0.7295	NPC470323
Intermediate Similarity	0.7236	NPC282247
Intermediate Similarity	0.7213	NPC191415
Intermediate Similarity	0.72	NPC122141
Intermediate Similarity	0.7195	NPC216159
Intermediate Similarity	0.7177	NPC267078
Intermediate Similarity	0.7177	NPC935
Intermediate Similarity	0.7143	NPC474357
Intermediate Similarity	0.7135	NPC321911
Intermediate Similarity	0.7129	NPC238945
Intermediate Similarity	0.7118	NPC143872
Intermediate Similarity	0.7113	NPC469308
Intermediate Similarity	0.7097	NPC476341
Intermediate Similarity	0.7093	NPC471655
Intermediate Similarity	0.7076	NPC179787
Intermediate Similarity	0.7076	NPC469811
Intermediate Similarity	0.7076	NPC201380
Intermediate Similarity	0.7059	NPC314372
Intermediate Similarity	0.7059	NPC204141
Intermediate Similarity	0.7049	NPC284775
Intermediate Similarity	0.7041	NPC190296
Intermediate Similarity	0.7041	NPC42483
Intermediate Similarity	0.7039	NPC49217
Intermediate Similarity	0.7027	NPC307191
Intermediate Similarity	0.7024	NPC469780
Intermediate Similarity	0.7024	NPC469783
Intermediate Similarity	0.7024	NPC469768
Intermediate Similarity	0.7024	NPC469767
Intermediate Similarity	0.7024	NPC469779
Intermediate Similarity	0.7024	NPC469761
Intermediate Similarity	0.7024	NPC469784
Intermediate Similarity	0.7018	NPC63545
Intermediate Similarity	0.7016	NPC188821
Intermediate Similarity	0.7016	NPC326422
Intermediate Similarity	0.7016	NPC474180
Intermediate Similarity	0.7011	NPC325903
Remote Similarity	0.6994	NPC105818
Remote Similarity	0.6994	NPC24678
Remote Similarity	0.6982	NPC469766
Remote Similarity	0.6971	NPC120070
Remote Similarity	0.6964	NPC73767
Remote Similarity	0.6964	NPC110126
Remote Similarity	0.6952	NPC477003
Remote Similarity	0.6946	NPC105127
Remote Similarity	0.6946	NPC84911
Remote Similarity	0.6927	NPC478182
Remote Similarity	0.6927	NPC478184
Remote Similarity	0.6919	NPC69843
Remote Similarity	0.6914	NPC25008
Remote Similarity	0.6914	NPC259644
Remote Similarity	0.6914	NPC469760
Remote Similarity	0.6914	NPC469763
Remote Similarity	0.6914	NPC469786
Remote Similarity	0.6914	NPC469765
Remote Similarity	0.6914	NPC73952
Remote Similarity	0.6898	NPC102755
Remote Similarity	0.6893	NPC236711
Remote Similarity	0.6886	NPC29886
Remote Similarity	0.6886	NPC96102
Remote Similarity	0.6886	NPC261195
Remote Similarity	0.6878	NPC476527
Remote Similarity	0.6875	NPC212376
Remote Similarity	0.6875	NPC75540
Remote Similarity	0.6875	NPC80597
Remote Similarity	0.6875	NPC476219
Remote Similarity	0.6875	NPC476297
Remote Similarity	0.6875	NPC70922
Remote Similarity	0.6875	NPC47190
Remote Similarity	0.6875	NPC211572
Remote Similarity	0.6872	NPC225018
Remote Similarity	0.6869	NPC317701
Remote Similarity	0.686	NPC467188
Remote Similarity	0.686	NPC159856
Remote Similarity	0.6854	NPC474492
Remote Similarity	0.6848	NPC82295
Remote Similarity	0.6847	NPC471603
Remote Similarity	0.6845	NPC125746
Remote Similarity	0.6833	NPC317105
Remote Similarity	0.6829	NPC147983
Remote Similarity	0.6829	NPC177996
Remote Similarity	0.6828	NPC11126
Remote Similarity	0.6825	NPC323244
Remote Similarity	0.6818	NPC200214
Remote Similarity	0.6818	NPC251391
Remote Similarity	0.6816	NPC470680
Remote Similarity	0.6816	NPC100104
Remote Similarity	0.6811	NPC474958
Remote Similarity	0.6804	NPC195239
Remote Similarity	0.6804	NPC157828
Remote Similarity	0.68	NPC53947
Remote Similarity	0.6796	NPC42372
Remote Similarity	0.6796	NPC233380
Remote Similarity	0.6792	NPC156003
Remote Similarity	0.6791	NPC477042
Remote Similarity	0.6789	NPC17273
Remote Similarity	0.6789	NPC141612
Remote Similarity	0.6789	NPC135601
Remote Similarity	0.6786	NPC474389
Remote Similarity	0.6782	NPC100726
Remote Similarity	0.6782	NPC471957
Remote Similarity	0.6774	NPC477119
Remote Similarity	0.6772	NPC228835
Remote Similarity	0.6772	NPC108011
Remote Similarity	0.6769	NPC11445
Remote Similarity	0.6765	NPC153980
Remote Similarity	0.6765	NPC473218
Remote Similarity	0.6765	NPC470702
Remote Similarity	0.6765	NPC6865
Remote Similarity	0.676	NPC92796
Remote Similarity	0.676	NPC293487
Remote Similarity	0.676	NPC135141
Remote Similarity	0.6758	NPC49954
Remote Similarity	0.6758	NPC474561
Remote Similarity	0.6757	NPC293216
Remote Similarity	0.6753	NPC304203
Remote Similarity	0.6751	NPC237414
Remote Similarity	0.6747	NPC471322
Remote Similarity	0.6742	NPC469785
Remote Similarity	0.674	NPC21174
Remote Similarity	0.674	NPC311276
Remote Similarity	0.674	NPC271797
Remote Similarity	0.6737	NPC280290
Remote Similarity	0.6737	NPC308931
Remote Similarity	0.6737	NPC477118
Remote Similarity	0.6737	NPC99939
Remote Similarity	0.6736	NPC476460
Remote Similarity	0.6735	NPC475286
Remote Similarity	0.6735	NPC174281
Remote Similarity	0.6735	NPC167710
Remote Similarity	0.6732	NPC470703
Remote Similarity	0.6728	NPC27740
Remote Similarity	0.6726	NPC291517
Remote Similarity	0.6725	NPC279081
Remote Similarity	0.6725	NPC115611
Remote Similarity	0.6724	NPC288838
Remote Similarity	0.6716	NPC72956
Remote Similarity	0.6706	NPC8590
Remote Similarity	0.6704	NPC469762
Remote Similarity	0.6704	NPC286427
Remote Similarity	0.6702	NPC73994
Remote Similarity	0.6702	NPC94752
Remote Similarity	0.6702	NPC477120
Remote Similarity	0.6698	NPC328924
Remote Similarity	0.6686	NPC325252
Remote Similarity	0.6686	NPC105811
Remote Similarity	0.6685	NPC282231
Remote Similarity	0.6685	NPC477815
Remote Similarity	0.6685	NPC194411
Remote Similarity	0.6684	NPC324091
Remote Similarity	0.6684	NPC21429
Remote Similarity	0.6682	NPC171393
Remote Similarity	0.6682	NPC295452
Remote Similarity	0.6667	NPC41257
Remote Similarity	0.6667	NPC70406
Remote Similarity	0.6667	NPC470233
Remote Similarity	0.6667	NPC56765
Remote Similarity	0.6667	NPC470440
Remote Similarity	0.6667	NPC318065
Remote Similarity	0.6667	NPC478183
Remote Similarity	0.6667	NPC113369
Remote Similarity	0.6667	NPC19696
Remote Similarity	0.6667	NPC160105
Remote Similarity	0.6667	NPC136957
Remote Similarity	0.6667	NPC473376
Remote Similarity	0.6667	NPC206819
Remote Similarity	0.6649	NPC82331
Remote Similarity	0.6649	NPC262338
Remote Similarity	0.6649	NPC54214
Remote Similarity	0.6648	NPC123906
Remote Similarity	0.6648	NPC40779
Remote Similarity	0.6646	NPC243319
Remote Similarity	0.6634	NPC242923
Remote Similarity	0.6633	NPC202812
Remote Similarity	0.6631	NPC280852
Remote Similarity	0.663	NPC279918
Remote Similarity	0.663	NPC63751
Remote Similarity	0.6628	NPC230002
Remote Similarity	0.6615	NPC304187
Remote Similarity	0.6615	NPC477166
Remote Similarity	0.6615	NPC477167
Remote Similarity	0.6615	NPC473342
Remote Similarity	0.6612	NPC280864
Remote Similarity	0.6612	NPC17751
Remote Similarity	0.661	NPC473878
Remote Similarity	0.661	NPC313889

Drug Structure

NPD3347 OpenBabel08211703112D 25 27 0 0 1 0 0 0 0 0999 V2000 -0.8660 -3.5000 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 -3.5000 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 -1.7321 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 -0.0000 -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 -1.7321 0.0000 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 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 3 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 -3.4641 -3.0000 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 0.0000 -0.0000 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 -4.5468 -1.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -3.4067 0.0000 N 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 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5856 -4.3849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 23 2 0 0 0 0 19 22 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011760
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5487462
ChEBI
CAS Number

Drug Properties

Molecular Weight	305.15
ALogP	-0.1938
MLogP	3.11
XLogP	4.501
HDA	4
HBD	2
Rotatable Bonds	6
TPSA	57.78
RO5 Violation	0