NPASS drugs

Drug Information

Drug ID:	NPD1952
Drug Name:	RU-33965
Molecular Formula:	C16H15N3O2
Canonical SMILES:	CN1Cc2c(ncn2c2c(C1=O)cccc2)C(=O)C1CC1
Standard InCHI:	InChI=1S/C16H15N3O2/c1-18-8-13-14(15(20)10-6-7-10)17-9-19(13)12-5-3-2-4-11(12)16(18)21/h2-5,9-10H,6-8H2,1H3
Standard InCHIKey:	KNOYNQIVNYWKJR-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1952

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	495
0.1-0.2	6030
0.2-0.3	14346
0.3-0.4	6302
0.4-0.5	1612
0.5-0.6	1590
0.6-0.7	473
0.7-0.8	41
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	0.8075	NPC476341
Intermediate Similarity	0.7811	NPC116555
Intermediate Similarity	0.7681	NPC267811
Intermediate Similarity	0.7647	NPC469529
Intermediate Similarity	0.7568	NPC114637
Intermediate Similarity	0.7461	NPC477003
Intermediate Similarity	0.7396	NPC73994
Intermediate Similarity	0.736	NPC324091
Intermediate Similarity	0.7358	NPC191415
Intermediate Similarity	0.7326	NPC233380
Intermediate Similarity	0.7296	NPC135601
Intermediate Similarity	0.7296	NPC141612
Intermediate Similarity	0.7296	NPC17273
Intermediate Similarity	0.7292	NPC83774
Intermediate Similarity	0.7282	NPC21429
Intermediate Similarity	0.7268	NPC317701
Intermediate Similarity	0.7245	NPC133003
Intermediate Similarity	0.724	NPC151635
Intermediate Similarity	0.7227	NPC267078
Intermediate Similarity	0.7227	NPC935
Intermediate Similarity	0.7216	NPC61011
Intermediate Similarity	0.7195	NPC474357
Intermediate Similarity	0.7182	NPC470323
Intermediate Similarity	0.7164	NPC326422
Intermediate Similarity	0.7157	NPC81535
Intermediate Similarity	0.715	NPC476460
Intermediate Similarity	0.7128	NPC242116
Intermediate Similarity	0.7128	NPC16659
Intermediate Similarity	0.712	NPC472260
Intermediate Similarity	0.7107	NPC46895
Intermediate Similarity	0.7094	NPC79356
Intermediate Similarity	0.7094	NPC102592
Intermediate Similarity	0.7081	NPC281094
Intermediate Similarity	0.7077	NPC265710
Intermediate Similarity	0.7056	NPC102755
Intermediate Similarity	0.7041	NPC88110
Intermediate Similarity	0.7031	NPC471943
Intermediate Similarity	0.7026	NPC473380
Intermediate Similarity	0.7026	NPC240088
Intermediate Similarity	0.7026	NPC284775
Intermediate Similarity	0.7016	NPC56233
Intermediate Similarity	0.7	NPC478182
Remote Similarity	0.6995	NPC471193
Remote Similarity	0.6995	NPC471194
Remote Similarity	0.699	NPC477004
Remote Similarity	0.699	NPC237414
Remote Similarity	0.6959	NPC252572
Remote Similarity	0.6952	NPC471191
Remote Similarity	0.6935	NPC217021
Remote Similarity	0.6935	NPC470679
Remote Similarity	0.6931	NPC293487
Remote Similarity	0.6927	NPC128244
Remote Similarity	0.6919	NPC243850
Remote Similarity	0.6916	NPC153980
Remote Similarity	0.6916	NPC6865
Remote Similarity	0.6911	NPC478184
Remote Similarity	0.6884	NPC282247
Remote Similarity	0.6875	NPC115232
Remote Similarity	0.6869	NPC40530
Remote Similarity	0.6869	NPC314281
Remote Similarity	0.6869	NPC72956
Remote Similarity	0.686	NPC474916
Remote Similarity	0.6853	NPC157583
Remote Similarity	0.6845	NPC472116
Remote Similarity	0.6839	NPC478183
Remote Similarity	0.6837	NPC317054
Remote Similarity	0.6825	NPC472259
Remote Similarity	0.6823	NPC265100
Remote Similarity	0.6813	NPC238499
Remote Similarity	0.6812	NPC167710
Remote Similarity	0.6808	NPC71238
Remote Similarity	0.6804	NPC70949
Remote Similarity	0.6796	NPC207554
Remote Similarity	0.6788	NPC2414
Remote Similarity	0.6788	NPC42372
Remote Similarity	0.6774	NPC100726
Remote Similarity	0.6772	NPC476297
Remote Similarity	0.6771	NPC478185
Remote Similarity	0.6769	NPC32534
Remote Similarity	0.6769	NPC65080
Remote Similarity	0.6768	NPC234987
Remote Similarity	0.6759	NPC473218
Remote Similarity	0.6759	NPC470702
Remote Similarity	0.6756	NPC69843
Remote Similarity	0.6755	NPC70406
Remote Similarity	0.6751	NPC293216
Remote Similarity	0.6748	NPC304203
Remote Similarity	0.6743	NPC177996
Remote Similarity	0.6743	NPC147983
Remote Similarity	0.6743	NPC62995
Remote Similarity	0.6743	NPC471192
Remote Similarity	0.674	NPC65408
Remote Similarity	0.6734	NPC12649
Remote Similarity	0.6728	NPC470703
Remote Similarity	0.672	NPC251391
Remote Similarity	0.672	NPC478186
Remote Similarity	0.6716	NPC471609
Remote Similarity	0.6716	NPC470205
Remote Similarity	0.6714	NPC121327
Remote Similarity	0.6713	NPC54981
Remote Similarity	0.6702	NPC473878
Remote Similarity	0.67	NPC476527
Remote Similarity	0.6699	NPC216550
Remote Similarity	0.6695	NPC63109
Remote Similarity	0.6685	NPC207428
Remote Similarity	0.6684	NPC194881
Remote Similarity	0.6684	NPC91895
Remote Similarity	0.6683	NPC285923
Remote Similarity	0.6683	NPC228835
Remote Similarity	0.6667	NPC113626
Remote Similarity	0.6667	NPC80681
Remote Similarity	0.6667	NPC117032
Remote Similarity	0.6651	NPC57398
Remote Similarity	0.6651	NPC143977
Remote Similarity	0.665	NPC473763
Remote Similarity	0.665	NPC11126
Remote Similarity	0.665	NPC117244
Remote Similarity	0.6634	NPC473666
Remote Similarity	0.6632	NPC470680
Remote Similarity	0.6632	NPC100104
Remote Similarity	0.6619	NPC474389
Remote Similarity	0.6617	NPC24864
Remote Similarity	0.6616	NPC161861
Remote Similarity	0.6614	NPC313889
Remote Similarity	0.6608	NPC116622
Remote Similarity	0.6604	NPC471944
Remote Similarity	0.66	NPC237188
Remote Similarity	0.66	NPC64436
Remote Similarity	0.6598	NPC74619
Remote Similarity	0.6598	NPC214106
Remote Similarity	0.6596	NPC105811
Remote Similarity	0.6593	NPC226184
Remote Similarity	0.6593	NPC76544
Remote Similarity	0.6591	NPC322064
Remote Similarity	0.6589	NPC473376
Remote Similarity	0.6587	NPC188821
Remote Similarity	0.6587	NPC267343
Remote Similarity	0.6587	NPC474180
Remote Similarity	0.6584	NPC470677
Remote Similarity	0.658	NPC300238
Remote Similarity	0.6578	NPC467188
Remote Similarity	0.6576	NPC471574
Remote Similarity	0.6575	NPC300299
Remote Similarity	0.6569	NPC282103
Remote Similarity	0.6564	NPC21174
Remote Similarity	0.6564	NPC271797
Remote Similarity	0.6561	NPC123906
Remote Similarity	0.6553	NPC255909
Remote Similarity	0.6552	NPC159125
Remote Similarity	0.6545	NPC295021
Remote Similarity	0.6538	NPC272458
Remote Similarity	0.6537	NPC94752
Remote Similarity	0.6524	NPC472293
Remote Similarity	0.6522	NPC154339
Remote Similarity	0.6519	NPC162417
Remote Similarity	0.6519	NPC316104
Remote Similarity	0.651	NPC476219
Remote Similarity	0.6505	NPC277157
Remote Similarity	0.6503	NPC167285
Remote Similarity	0.65	NPC469938
Remote Similarity	0.6498	NPC266249
Remote Similarity	0.6495	NPC474492
Remote Similarity	0.6493	NPC174281
Remote Similarity	0.6493	NPC134657
Remote Similarity	0.6493	NPC475286
Remote Similarity	0.6491	NPC156003
Remote Similarity	0.6489	NPC470440
Remote Similarity	0.6488	NPC308931
Remote Similarity	0.6488	NPC99939
Remote Similarity	0.6486	NPC27041
Remote Similarity	0.6485	NPC248462
Remote Similarity	0.6482	NPC54214
Remote Similarity	0.6476	NPC202812
Remote Similarity	0.6473	NPC103119
Remote Similarity	0.6473	NPC323969
Remote Similarity	0.6471	NPC136002
Remote Similarity	0.6471	NPC270834
Remote Similarity	0.646	NPC40455
Remote Similarity	0.6459	NPC472292
Remote Similarity	0.6459	NPC47190
Remote Similarity	0.6441	NPC470732
Remote Similarity	0.644	NPC471655
Remote Similarity	0.6439	NPC258480
Remote Similarity	0.6439	NPC203635
Remote Similarity	0.6438	NPC123839
Remote Similarity	0.6436	NPC28848
Remote Similarity	0.6436	NPC14325
Remote Similarity	0.6432	NPC19696
Remote Similarity	0.6432	NPC136957
Remote Similarity	0.6432	NPC472297
Remote Similarity	0.6432	NPC472296
Remote Similarity	0.6429	NPC81802
Remote Similarity	0.6429	NPC247735
Remote Similarity	0.6429	NPC472210
Remote Similarity	0.6429	NPC472295
Remote Similarity	0.6429	NPC269886
Remote Similarity	0.6425	NPC209362
Remote Similarity	0.6425	NPC17059
Remote Similarity	0.6425	NPC54744
Remote Similarity	0.6422	NPC184932

Drug Structure

NPD1952 OpenBabel08211701392D 21 24 0 0 0 0 0 0 0 0999 V2000 -0.5509 0.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 -0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3492 -1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 -0.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 -2.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2493 -4.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1153 -3.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 -0.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 -3.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2493 -3.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 -0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6241 -1.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 -1.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 -2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7493 -2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 -3.4127 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 0.7895 -2.1037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2493 -1.7377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 1.0853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 17 2 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 20 2 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010028
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	281.12
ALogP	-0.405
MLogP	2.67
XLogP	1.802
HDA	5
HBD	0
Rotatable Bonds	3
TPSA	54.68
RO5 Violation	0