NPASS drugs

Drug Information

Drug ID:	NPD2341
Drug Name:	SR-47063
Molecular Formula:	C17H14N4O3
Canonical SMILES:	N#C/N=c/1ccccn1C1=CC(C)(C)Oc2c1cc(cc2)N(=O)=O
Standard InCHI:	InChI=1S/C17H14N4O3/c1-17(2)10-14(20-8-4-3-5-16(20)19-11-18)13-9-12(21(22)23)6-7-15(13)24-17/h3-10H,1-2H3/b19-16+
Standard InCHIKey:	ZOHLDHMGABPLCB-KNTRCKAVSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2341

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	364
0.1-0.2	2738
0.2-0.3	9930
0.3-0.4	3476
0.4-0.5	11729
0.5-0.6	2532
0.6-0.7	121
0.7-0.8	0
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
Remote Similarity	0.6774	NPC288305
Remote Similarity	0.6758	NPC85482
Remote Similarity	0.6648	NPC231862
Remote Similarity	0.6623	NPC264782
Remote Similarity	0.6593	NPC314861
Remote Similarity	0.6573	NPC315257
Remote Similarity	0.6564	NPC198401
Remote Similarity	0.6552	NPC471561
Remote Similarity	0.6545	NPC231382
Remote Similarity	0.6534	NPC40209
Remote Similarity	0.6519	NPC57105
Remote Similarity	0.6519	NPC177404
Remote Similarity	0.6489	NPC316161
Remote Similarity	0.6485	NPC471321
Remote Similarity	0.6485	NPC226662
Remote Similarity	0.6485	NPC471306
Remote Similarity	0.6464	NPC93653
Remote Similarity	0.645	NPC111492
Remote Similarity	0.6448	NPC204179
Remote Similarity	0.6429	NPC297584
Remote Similarity	0.6429	NPC315498
Remote Similarity	0.6429	NPC230942
Remote Similarity	0.6408	NPC471532
Remote Similarity	0.6395	NPC212850
Remote Similarity	0.6395	NPC189724
Remote Similarity	0.6395	NPC83289
Remote Similarity	0.6395	NPC314113
Remote Similarity	0.6389	NPC10875
Remote Similarity	0.6389	NPC10730
Remote Similarity	0.6374	NPC306366
Remote Similarity	0.6369	NPC208022
Remote Similarity	0.6359	NPC70172
Remote Similarity	0.6343	NPC247298
Remote Similarity	0.6313	NPC219383
Remote Similarity	0.631	NPC313466
Remote Similarity	0.6303	NPC250476
Remote Similarity	0.6287	NPC283079
Remote Similarity	0.6286	NPC471531
Remote Similarity	0.628	NPC315632
Remote Similarity	0.6278	NPC471132
Remote Similarity	0.6273	NPC256369
Remote Similarity	0.6272	NPC274732
Remote Similarity	0.6271	NPC245974
Remote Similarity	0.6264	NPC26850
Remote Similarity	0.6264	NPC476462
Remote Similarity	0.6263	NPC315631
Remote Similarity	0.6256	NPC66083
Remote Similarity	0.6256	NPC52801
Remote Similarity	0.6244	NPC475411
Remote Similarity	0.6235	NPC17388
Remote Similarity	0.6235	NPC184437
Remote Similarity	0.6235	NPC289330
Remote Similarity	0.6235	NPC263835
Remote Similarity	0.6235	NPC471308
Remote Similarity	0.6235	NPC160120
Remote Similarity	0.6235	NPC53596
Remote Similarity	0.6229	NPC308197
Remote Similarity	0.6226	NPC222982
Remote Similarity	0.6222	NPC13397
Remote Similarity	0.622	NPC471314
Remote Similarity	0.622	NPC471315
Remote Similarity	0.6211	NPC288943
Remote Similarity	0.6207	NPC214368
Remote Similarity	0.6202	NPC476651
Remote Similarity	0.6193	NPC260601
Remote Similarity	0.6188	NPC26872
Remote Similarity	0.6188	NPC258992
Remote Similarity	0.6178	NPC285941
Remote Similarity	0.6175	NPC93593
Remote Similarity	0.6154	NPC201697
Remote Similarity	0.6154	NPC313886
Remote Similarity	0.6146	NPC472168
Remote Similarity	0.6138	NPC310894
Remote Similarity	0.6134	NPC176127
Remote Similarity	0.6126	NPC168153
Remote Similarity	0.6125	NPC303370
Remote Similarity	0.6124	NPC9373
Remote Similarity	0.6119	NPC470023
Remote Similarity	0.6114	NPC70092
Remote Similarity	0.6114	NPC222592
Remote Similarity	0.6114	NPC168486
Remote Similarity	0.6108	NPC476249
Remote Similarity	0.6105	NPC29650
Remote Similarity	0.6101	NPC322735
Remote Similarity	0.6096	NPC299582
Remote Similarity	0.6089	NPC470021
Remote Similarity	0.6082	NPC470474
Remote Similarity	0.6082	NPC471953
Remote Similarity	0.608	NPC28510
Remote Similarity	0.6069	NPC475828
Remote Similarity	0.6069	NPC138365
Remote Similarity	0.6068	NPC162484
Remote Similarity	0.6068	NPC473460
Remote Similarity	0.6062	NPC329190
Remote Similarity	0.6059	NPC473987
Remote Similarity	0.6056	NPC242000
Remote Similarity	0.6054	NPC301163
Remote Similarity	0.6051	NPC98197
Remote Similarity	0.6051	NPC469831
Remote Similarity	0.6047	NPC105541
Remote Similarity	0.6044	NPC184161
Remote Similarity	0.604	NPC108847
Remote Similarity	0.6037	NPC321133
Remote Similarity	0.6036	NPC172403
Remote Similarity	0.6034	NPC473769
Remote Similarity	0.6026	NPC76327
Remote Similarity	0.6026	NPC44836
Remote Similarity	0.602	NPC471825
Remote Similarity	0.602	NPC195538
Remote Similarity	0.602	NPC203972
Remote Similarity	0.6019	NPC295898
Remote Similarity	0.6011	NPC476568
Remote Similarity	0.6011	NPC24954
Remote Similarity	0.601	NPC249996
Remote Similarity	0.601	NPC283152
Remote Similarity	0.601	NPC267928
Remote Similarity	0.601	NPC314948
Remote Similarity	0.6	NPC92803
Remote Similarity	0.6	NPC190461
Remote Similarity	0.6	NPC187145
Remote Similarity	0.6	NPC476518
Remote Similarity	0.5991	NPC48353
Remote Similarity	0.599	NPC249405
Remote Similarity	0.599	NPC476202
Remote Similarity	0.599	NPC471113
Remote Similarity	0.5989	NPC216816
Remote Similarity	0.5989	NPC289776
Remote Similarity	0.5989	NPC258222
Remote Similarity	0.5989	NPC191863
Remote Similarity	0.5989	NPC199737
Remote Similarity	0.5989	NPC133470
Remote Similarity	0.5989	NPC109968
Remote Similarity	0.5988	NPC118419
Remote Similarity	0.5981	NPC16249
Remote Similarity	0.5981	NPC470002
Remote Similarity	0.5981	NPC470001
Remote Similarity	0.598	NPC18890
Remote Similarity	0.598	NPC72211
Remote Similarity	0.5979	NPC127362
Remote Similarity	0.5978	NPC470924
Remote Similarity	0.5978	NPC476580
Remote Similarity	0.5977	NPC237227
Remote Similarity	0.5976	NPC43275
Remote Similarity	0.597	NPC473004
Remote Similarity	0.5969	NPC14651
Remote Similarity	0.5969	NPC121658
Remote Similarity	0.5967	NPC16107
Remote Similarity	0.5967	NPC476144
Remote Similarity	0.5967	NPC476151
Remote Similarity	0.5967	NPC210437
Remote Similarity	0.5967	NPC106295
Remote Similarity	0.5967	NPC51957
Remote Similarity	0.5962	NPC473422
Remote Similarity	0.5961	NPC70259
Remote Similarity	0.596	NPC33902
Remote Similarity	0.596	NPC276674
Remote Similarity	0.596	NPC61350
Remote Similarity	0.5952	NPC325013
Remote Similarity	0.5951	NPC323948
Remote Similarity	0.595	NPC473008
Remote Similarity	0.5946	NPC63370
Remote Similarity	0.5946	NPC36836
Remote Similarity	0.5943	NPC166667
Remote Similarity	0.5942	NPC311357
Remote Similarity	0.5939	NPC84478
Remote Similarity	0.5939	NPC179704
Remote Similarity	0.5938	NPC474881
Remote Similarity	0.5934	NPC7467
Remote Similarity	0.5933	NPC472111
Remote Similarity	0.5933	NPC323345
Remote Similarity	0.5933	NPC470164
Remote Similarity	0.5932	NPC314682
Remote Similarity	0.5931	NPC478049
Remote Similarity	0.593	NPC476687
Remote Similarity	0.593	NPC21425
Remote Similarity	0.593	NPC476685
Remote Similarity	0.593	NPC476689
Remote Similarity	0.5928	NPC127082
Remote Similarity	0.5926	NPC254700
Remote Similarity	0.5926	NPC471178
Remote Similarity	0.5924	NPC174672
Remote Similarity	0.5924	NPC186469
Remote Similarity	0.5922	NPC315957
Remote Similarity	0.5922	NPC323798
Remote Similarity	0.592	NPC1820
Remote Similarity	0.592	NPC92111
Remote Similarity	0.5916	NPC477888
Remote Similarity	0.5912	NPC329358
Remote Similarity	0.5911	NPC43787
Remote Similarity	0.5911	NPC205934
Remote Similarity	0.5907	NPC312872
Remote Similarity	0.5907	NPC274982
Remote Similarity	0.5904	NPC72291
Remote Similarity	0.5904	NPC59779
Remote Similarity	0.5904	NPC124542
Remote Similarity	0.5904	NPC471177
Remote Similarity	0.5902	NPC44869
Remote Similarity	0.5902	NPC103379
Remote Similarity	0.5902	NPC477565
Remote Similarity	0.59	NPC217294

Drug Structure

NPD2341 OpenBabel08211702172D 24 26 0 0 0 0 0 0 0 0999 V2000 0.1589 1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 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 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 4.3301 0.5000 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 -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 3.4641 -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 5.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 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 0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 8 2 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 8 20 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 18 3 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 20 1 0 0 0 0 15 24 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 24 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008880
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	322.11
ALogP	1.0873
MLogP	2.56
XLogP	3.376
HDA	3
HBD	0
Rotatable Bonds	5
TPSA	91.76
RO5 Violation	0