NPASS drugs

Drug Information

Drug ID:	NPD1982
Drug Name:	Y-39983
Molecular Formula:	C16H16N4O
Canonical SMILES:	O=C(c1ccc(cc1)[C@H](N)C)Nc1cc[nH]c2c1ccn2
Standard InCHI:	InChI=1S/C16H16N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h2-10H,17H2,1H3,(H2,18,19,20,21)/t10-/m1/s1
Standard InCHIKey:	JTVBXQAYBIJXRP-SNVBAGLBSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1982

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	504
0.1-0.2	5178
0.2-0.3	13975
0.3-0.4	7447
0.4-0.5	1545
0.5-0.6	1394
0.6-0.7	788
0.7-0.8	58
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	0.804	NPC116555
Intermediate Similarity	0.799	NPC267811
Intermediate Similarity	0.7539	NPC16659
Intermediate Similarity	0.7526	NPC141612
Intermediate Similarity	0.7526	NPC135601
Intermediate Similarity	0.7526	NPC17273
Intermediate Similarity	0.7513	NPC317054
Intermediate Similarity	0.7513	NPC477003
Intermediate Similarity	0.7513	NPC21429
Intermediate Similarity	0.7512	NPC267078
Intermediate Similarity	0.7512	NPC935
Intermediate Similarity	0.7487	NPC265710
Intermediate Similarity	0.7477	NPC474357
Intermediate Similarity	0.7465	NPC470323
Intermediate Similarity	0.7452	NPC6865
Intermediate Similarity	0.7452	NPC153980
Intermediate Similarity	0.7435	NPC473380
Intermediate Similarity	0.7435	NPC240088
Intermediate Similarity	0.7404	NPC72956
Intermediate Similarity	0.7385	NPC99939
Intermediate Similarity	0.7385	NPC308931
Intermediate Similarity	0.7374	NPC476460
Intermediate Similarity	0.7366	NPC470203
Intermediate Similarity	0.7344	NPC284775
Intermediate Similarity	0.732	NPC191415
Intermediate Similarity	0.7317	NPC317701
Intermediate Similarity	0.7312	NPC470204
Intermediate Similarity	0.7286	NPC471193
Intermediate Similarity	0.7286	NPC471194
Intermediate Similarity	0.7277	NPC167710
Intermediate Similarity	0.7264	NPC471192
Intermediate Similarity	0.7251	NPC282247
Intermediate Similarity	0.722	NPC469308
Intermediate Similarity	0.7208	NPC133003
Intermediate Similarity	0.7196	NPC42372
Intermediate Similarity	0.7194	NPC470205
Intermediate Similarity	0.7194	NPC102755
Intermediate Similarity	0.715	NPC293216
Intermediate Similarity	0.7129	NPC304203
Intermediate Similarity	0.7129	NPC326422
Intermediate Similarity	0.7128	NPC11126
Intermediate Similarity	0.7123	NPC473218
Intermediate Similarity	0.7123	NPC470702
Intermediate Similarity	0.7103	NPC147983
Intermediate Similarity	0.7103	NPC177996
Intermediate Similarity	0.7092	NPC88110
Intermediate Similarity	0.7089	NPC470703
Intermediate Similarity	0.7085	NPC476527
Intermediate Similarity	0.7079	NPC65408
Intermediate Similarity	0.7075	NPC54981
Intermediate Similarity	0.7073	NPC474389
Intermediate Similarity	0.7071	NPC228835
Intermediate Similarity	0.7065	NPC324091
Intermediate Similarity	0.7049	NPC143872
Intermediate Similarity	0.7039	NPC477004
Intermediate Similarity	0.7037	NPC122141
Intermediate Similarity	0.7033	NPC473376
Intermediate Similarity	0.7027	NPC69843
Intermediate Similarity	0.7	NPC94752
Remote Similarity	0.6995	NPC204141
Remote Similarity	0.6985	NPC467063
Remote Similarity	0.6979	NPC49217
Remote Similarity	0.697	NPC470677
Remote Similarity	0.6967	NPC243850
Remote Similarity	0.6963	NPC478182
Remote Similarity	0.6961	NPC188821
Remote Similarity	0.6961	NPC474180
Remote Similarity	0.6955	NPC130570
Remote Similarity	0.6951	NPC116622
Remote Similarity	0.6934	NPC71238
Remote Similarity	0.6931	NPC103119
Remote Similarity	0.6919	NPC477042
Remote Similarity	0.6919	NPC40530
Remote Similarity	0.6919	NPC314281
Remote Similarity	0.6912	NPC216550
Remote Similarity	0.6908	NPC34837
Remote Similarity	0.6904	NPC157583
Remote Similarity	0.6904	NPC237188
Remote Similarity	0.6902	NPC314372
Remote Similarity	0.6898	NPC470233
Remote Similarity	0.6895	NPC474492
Remote Similarity	0.6891	NPC114637
Remote Similarity	0.6885	NPC190296
Remote Similarity	0.6884	NPC471603
Remote Similarity	0.6884	NPC307191
Remote Similarity	0.6882	NPC321911
Remote Similarity	0.6881	NPC17059
Remote Similarity	0.6878	NPC63109
Remote Similarity	0.6875	NPC474318
Remote Similarity	0.6875	NPC220797
Remote Similarity	0.6875	NPC153123
Remote Similarity	0.6875	NPC478184
Remote Similarity	0.6875	NPC268744
Remote Similarity	0.6875	NPC201266
Remote Similarity	0.6875	NPC237414
Remote Similarity	0.6875	NPC475914
Remote Similarity	0.6868	NPC469767
Remote Similarity	0.6868	NPC469783
Remote Similarity	0.6868	NPC469768
Remote Similarity	0.6868	NPC469784
Remote Similarity	0.6868	NPC469779
Remote Similarity	0.6868	NPC469761
Remote Similarity	0.6868	NPC469780
Remote Similarity	0.6862	NPC200214
Remote Similarity	0.686	NPC475286
Remote Similarity	0.686	NPC174281
Remote Similarity	0.6859	NPC470680
Remote Similarity	0.6859	NPC100104
Remote Similarity	0.6853	NPC151635
Remote Similarity	0.6847	NPC321708
Remote Similarity	0.6845	NPC24678
Remote Similarity	0.6845	NPC157828
Remote Similarity	0.6845	NPC195239
Remote Similarity	0.6845	NPC53947
Remote Similarity	0.6845	NPC105818
Remote Similarity	0.6842	NPC166209
Remote Similarity	0.6842	NPC77241
Remote Similarity	0.6842	NPC269203
Remote Similarity	0.6842	NPC13456
Remote Similarity	0.684	NPC471191
Remote Similarity	0.6837	NPC252572
Remote Similarity	0.6837	NPC161861
Remote Similarity	0.6831	NPC469766
Remote Similarity	0.683	NPC156003
Remote Similarity	0.6829	NPC47190
Remote Similarity	0.6828	NPC469811
Remote Similarity	0.6828	NPC201380
Remote Similarity	0.6828	NPC179787
Remote Similarity	0.6828	NPC114209
Remote Similarity	0.6818	NPC145885
Remote Similarity	0.6818	NPC14113
Remote Similarity	0.6818	NPC84827
Remote Similarity	0.6813	NPC110126
Remote Similarity	0.6813	NPC73767
Remote Similarity	0.6812	NPC102592
Remote Similarity	0.6812	NPC11445
Remote Similarity	0.6812	NPC79356
Remote Similarity	0.6811	NPC470440
Remote Similarity	0.681	NPC300183
Remote Similarity	0.6806	NPC80681
Remote Similarity	0.6806	NPC56765
Remote Similarity	0.6806	NPC92796
Remote Similarity	0.6806	NPC293487
Remote Similarity	0.6806	NPC135141
Remote Similarity	0.6804	NPC56233
Remote Similarity	0.6797	NPC295452
Remote Similarity	0.6797	NPC171393
Remote Similarity	0.6796	NPC105127
Remote Similarity	0.6796	NPC84911
Remote Similarity	0.6794	NPC136957
Remote Similarity	0.6794	NPC19696
Remote Similarity	0.6791	NPC282531
Remote Similarity	0.6789	NPC470732
Remote Similarity	0.6789	NPC470731
Remote Similarity	0.6788	NPC265100
Remote Similarity	0.6788	NPC271797
Remote Similarity	0.6788	NPC317105
Remote Similarity	0.6788	NPC21174
Remote Similarity	0.6786	NPC54214
Remote Similarity	0.6784	NPC213468
Remote Similarity	0.678	NPC210123
Remote Similarity	0.6779	NPC227582
Remote Similarity	0.6774	NPC54744
Remote Similarity	0.6774	NPC288838
Remote Similarity	0.6774	NPC63545
Remote Similarity	0.6773	NPC48317
Remote Similarity	0.6772	NPC469760
Remote Similarity	0.6772	NPC25008
Remote Similarity	0.6772	NPC325903
Remote Similarity	0.6772	NPC469786
Remote Similarity	0.6772	NPC469763
Remote Similarity	0.6772	NPC73952
Remote Similarity	0.6772	NPC259644
Remote Similarity	0.6772	NPC469765
Remote Similarity	0.6771	NPC44773
Remote Similarity	0.6771	NPC215584
Remote Similarity	0.6768	NPC267885
Remote Similarity	0.6755	NPC471655
Remote Similarity	0.6748	NPC272458
Remote Similarity	0.6746	NPC131887
Remote Similarity	0.674	NPC261195
Remote Similarity	0.674	NPC96102
Remote Similarity	0.674	NPC29886
Remote Similarity	0.6737	NPC70922
Remote Similarity	0.6737	NPC211572
Remote Similarity	0.6737	NPC80597
Remote Similarity	0.6737	NPC120070
Remote Similarity	0.6737	NPC212376
Remote Similarity	0.6737	NPC75540
Remote Similarity	0.6736	NPC225018
Remote Similarity	0.6736	NPC242116
Remote Similarity	0.6735	NPC471943
Remote Similarity	0.6733	NPC110158
Remote Similarity	0.6731	NPC476526
Remote Similarity	0.6731	NPC329765
Remote Similarity	0.6731	NPC48117
Remote Similarity	0.6726	NPC476817
Remote Similarity	0.672	NPC159856
Remote Similarity	0.672	NPC467188
Remote Similarity	0.6719	NPC300238

Drug Structure

NPD1982 OpenBabel08211701392D 25 27 0 0 1 0 0 0 0 0999 V2000 -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 -3.4641 3.0000 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 1.8171 1.8090 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 2.4049 1.0000 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 -4.3301 1.5000 0.0000 C 0 0 2 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 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 -0.0000 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 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 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 -0.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 O 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 -5.1962 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 11 2 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 1 1 1 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016819
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	280.13
ALogP	-1.8042
MLogP	2.67
XLogP	2.075
HDA	5
HBD	3
Rotatable Bonds	6
TPSA	83.8
RO5 Violation	0