NPASS drugs

Drug Information

Drug ID:	NPD2363
Drug Name:	NNC-13-8119
Molecular Formula:	C17H15N5O2
Canonical SMILES:	CN1Cc2c(ncn2c2c(C1=O)cccc2)c1noc(n1)C1CC1
Standard InCHI:	InChI=1S/C17H15N5O2/c1-21-8-13-14(15-19-16(24-20-15)10-6-7-10)18-9-22(13)12-5-3-2-4-11(12)17(21)23/h2-5,9-10H,6-8H2,1H3
Standard InCHIKey:	YZIWCURGXWGKPE-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2363

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	583
0.1-0.2	8181
0.2-0.3	15424
0.3-0.4	3343
0.4-0.5	1711
0.5-0.6	1407
0.6-0.7	233
0.7-0.8	8
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
Intermediate Similarity	0.7477	NPC267811
Intermediate Similarity	0.7349	NPC116555
Intermediate Similarity	0.722	NPC476341
Intermediate Similarity	0.7079	NPC317054
Intermediate Similarity	0.7056	NPC267078
Intermediate Similarity	0.7056	NPC935
Intermediate Similarity	0.7026	NPC474357
Intermediate Similarity	0.7013	NPC470323
Remote Similarity	0.6995	NPC469529
Remote Similarity	0.6938	NPC135601
Remote Similarity	0.6938	NPC141612
Remote Similarity	0.6938	NPC17273
Remote Similarity	0.6931	NPC32534
Remote Similarity	0.6923	NPC21429
Remote Similarity	0.6915	NPC114637
Remote Similarity	0.6875	NPC282247
Remote Similarity	0.686	NPC16659
Remote Similarity	0.6849	NPC317701
Remote Similarity	0.6812	NPC265710
Remote Similarity	0.6787	NPC471191
Remote Similarity	0.6766	NPC242116
Remote Similarity	0.6763	NPC240088
Remote Similarity	0.6763	NPC473380
Remote Similarity	0.6757	NPC243850
Remote Similarity	0.6756	NPC153980
Remote Similarity	0.6756	NPC6865
Remote Similarity	0.6726	NPC71238
Remote Similarity	0.6711	NPC72956
Remote Similarity	0.6699	NPC40530
Remote Similarity	0.6699	NPC314281
Remote Similarity	0.6681	NPC116622
Remote Similarity	0.6681	NPC471194
Remote Similarity	0.6681	NPC471193
Remote Similarity	0.6681	NPC69843
Remote Similarity	0.6667	NPC472260
Remote Similarity	0.6651	NPC476460
Remote Similarity	0.665	NPC478182
Remote Similarity	0.6637	NPC54981
Remote Similarity	0.6627	NPC63109
Remote Similarity	0.6621	NPC474916
Remote Similarity	0.6619	NPC88110
Remote Similarity	0.6605	NPC324091
Remote Similarity	0.6604	NPC477003
Remote Similarity	0.6594	NPC471192
Remote Similarity	0.659	NPC326422
Remote Similarity	0.6588	NPC191415
Remote Similarity	0.6585	NPC56233
Remote Similarity	0.6584	NPC293487
Remote Similarity	0.6573	NPC133003
Remote Similarity	0.6569	NPC478184
Remote Similarity	0.6524	NPC284775
Remote Similarity	0.6522	NPC62995
Remote Similarity	0.6522	NPC471943
Remote Similarity	0.6516	NPC81535
Remote Similarity	0.6505	NPC478183
Remote Similarity	0.6498	NPC156003
Remote Similarity	0.6479	NPC102755
Remote Similarity	0.6479	NPC470205
Remote Similarity	0.6476	NPC151635
Remote Similarity	0.6463	NPC473218
Remote Similarity	0.6463	NPC470702
Remote Similarity	0.6462	NPC73994
Remote Similarity	0.6444	NPC473376
Remote Similarity	0.6439	NPC478185
Remote Similarity	0.6436	NPC476297
Remote Similarity	0.6435	NPC470703
Remote Similarity	0.6419	NPC99939
Remote Similarity	0.6419	NPC308931
Remote Similarity	0.6402	NPC270834
Remote Similarity	0.6396	NPC474389
Remote Similarity	0.6389	NPC476527
Remote Similarity	0.6385	NPC61011
Remote Similarity	0.6382	NPC478186
Remote Similarity	0.638	NPC79356
Remote Similarity	0.638	NPC102592
Remote Similarity	0.6379	NPC147983
Remote Similarity	0.6379	NPC177996
Remote Similarity	0.6368	NPC64436
Remote Similarity	0.6368	NPC83774
Remote Similarity	0.6368	NPC234987
Remote Similarity	0.6364	NPC91895
Remote Similarity	0.6364	NPC188821
Remote Similarity	0.6364	NPC474180
Remote Similarity	0.6347	NPC210123
Remote Similarity	0.6347	NPC117244
Remote Similarity	0.6347	NPC473763
Remote Similarity	0.6343	NPC282103
Remote Similarity	0.6339	NPC121327
Remote Similarity	0.6339	NPC74619
Remote Similarity	0.6338	NPC12649
Remote Similarity	0.6309	NPC470732
Remote Similarity	0.6308	NPC24864
Remote Similarity	0.6306	NPC128244
Remote Similarity	0.6303	NPC252572
Remote Similarity	0.6298	NPC233380
Remote Similarity	0.6298	NPC77101
Remote Similarity	0.6296	NPC46895
Remote Similarity	0.6296	NPC285923
Remote Similarity	0.6295	NPC237414
Remote Similarity	0.6294	NPC238499
Remote Similarity	0.629	NPC304203
Remote Similarity	0.6283	NPC143977
Remote Similarity	0.6279	NPC113626
Remote Similarity	0.6269	NPC470111
Remote Similarity	0.6263	NPC277157
Remote Similarity	0.6261	NPC476817
Remote Similarity	0.6261	NPC40455
Remote Similarity	0.6256	NPC473666
Remote Similarity	0.6256	NPC355
Remote Similarity	0.6256	NPC117032
Remote Similarity	0.625	NPC471609
Remote Similarity	0.625	NPC207428
Remote Similarity	0.6234	NPC471615
Remote Similarity	0.6228	NPC472259
Remote Similarity	0.6226	NPC161861
Remote Similarity	0.6225	NPC281094
Remote Similarity	0.6223	NPC54744
Remote Similarity	0.6222	NPC477004
Remote Similarity	0.6221	NPC228835
Remote Similarity	0.622	NPC42372
Remote Similarity	0.6215	NPC157583
Remote Similarity	0.6214	NPC236711
Remote Similarity	0.6211	NPC57398
Remote Similarity	0.621	NPC17059
Remote Similarity	0.6205	NPC174281
Remote Similarity	0.6205	NPC475286
Remote Similarity	0.6205	NPC167710
Remote Similarity	0.6202	NPC225018
Remote Similarity	0.6197	NPC293216
Remote Similarity	0.6197	NPC469938
Remote Similarity	0.6195	NPC476219
Remote Similarity	0.6188	NPC114209
Remote Similarity	0.6182	NPC213629
Remote Similarity	0.6171	NPC272458
Remote Similarity	0.6164	NPC94752
Remote Similarity	0.6157	NPC91179
Remote Similarity	0.6154	NPC300299
Remote Similarity	0.615	NPC106118
Remote Similarity	0.615	NPC136957
Remote Similarity	0.615	NPC19696
Remote Similarity	0.6146	NPC295021
Remote Similarity	0.6144	NPC238945
Remote Similarity	0.6142	NPC65408
Remote Similarity	0.6137	NPC320968
Remote Similarity	0.6133	NPC471199
Remote Similarity	0.6124	NPC470203
Remote Similarity	0.6124	NPC194881
Remote Similarity	0.6117	NPC120070
Remote Similarity	0.6111	NPC248462
Remote Similarity	0.6111	NPC11126
Remote Similarity	0.6106	NPC300238
Remote Similarity	0.6102	NPC470731
Remote Similarity	0.6099	NPC216550
Remote Similarity	0.6098	NPC469975
Remote Similarity	0.6096	NPC471944
Remote Similarity	0.6096	NPC469308
Remote Similarity	0.6095	NPC265100
Remote Similarity	0.6091	NPC315822
Remote Similarity	0.6089	NPC476526
Remote Similarity	0.6089	NPC329765
Remote Similarity	0.6089	NPC472116
Remote Similarity	0.6089	NPC48117
Remote Similarity	0.6087	NPC84317
Remote Similarity	0.6083	NPC220851
Remote Similarity	0.6083	NPC327095
Remote Similarity	0.6083	NPC253987
Remote Similarity	0.6083	NPC312942
Remote Similarity	0.608	NPC171393
Remote Similarity	0.608	NPC295452
Remote Similarity	0.6079	NPC268744
Remote Similarity	0.6079	NPC475914
Remote Similarity	0.6079	NPC220797
Remote Similarity	0.6079	NPC201266
Remote Similarity	0.6079	NPC153123
Remote Similarity	0.6079	NPC474318
Remote Similarity	0.6078	NPC266249
Remote Similarity	0.6077	NPC470204
Remote Similarity	0.6073	NPC467063
Remote Similarity	0.6068	NPC472833
Remote Similarity	0.6066	NPC477176
Remote Similarity	0.6066	NPC470729
Remote Similarity	0.6066	NPC471130
Remote Similarity	0.6065	NPC14325
Remote Similarity	0.6065	NPC28848
Remote Similarity	0.6062	NPC472542
Remote Similarity	0.6062	NPC472541
Remote Similarity	0.6058	NPC130570
Remote Similarity	0.6058	NPC472832
Remote Similarity	0.6058	NPC18308
Remote Similarity	0.6055	NPC470677
Remote Similarity	0.6053	NPC166209
Remote Similarity	0.6053	NPC77241
Remote Similarity	0.6053	NPC13456
Remote Similarity	0.6053	NPC269203
Remote Similarity	0.605	NPC475736
Remote Similarity	0.6049	NPC476491
Remote Similarity	0.6049	NPC157931
Remote Similarity	0.6049	NPC257851
Remote Similarity	0.6048	NPC88970
Remote Similarity	0.6043	NPC295548

Drug Structure

NPD2363 OpenBabel08211702172D 24 28 0 0 0 0 0 0 0 0999 V2000 -3.9416 -0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2602 2.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6023 3.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9370 1.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6211 3.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9772 0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7111 3.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9558 1.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2979 2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7111 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7773 0.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 2.8968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 0.2308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2989 2.3968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5863 0.1169 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 21 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 21 1 0 0 0 0 9 18 2 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 17 21 1 0 0 0 0 17 23 2 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008508
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	321.12
ALogP	-0.4567
MLogP	2.56
XLogP	2.633
HDA	5
HBD	0
Rotatable Bonds	3
TPSA	76.53
RO5 Violation	0