NPASS drugs

Drug Information

Drug ID:	NPD3517
Drug Name:
Molecular Formula:	C19H23N5O3S
Canonical SMILES:	O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(CC1)c1ncccn1
Standard InCHI:	InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2
Standard InCHIKey:	TZJUVVIWVWFLCD-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3517

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	498
0.1-0.2	5755
0.2-0.3	13296
0.3-0.4	7849
0.4-0.5	1981
0.5-0.6	1362
0.6-0.7	149
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	0.6836	NPC65408
Remote Similarity	0.6791	NPC469897
Remote Similarity	0.6784	NPC17273
Remote Similarity	0.6784	NPC141612
Remote Similarity	0.6784	NPC135601
Remote Similarity	0.673	NPC116555
Remote Similarity	0.6667	NPC469529
Remote Similarity	0.6667	NPC472260
Remote Similarity	0.66	NPC21429
Remote Similarity	0.658	NPC56233
Remote Similarity	0.6567	NPC476341
Remote Similarity	0.656	NPC267811
Remote Similarity	0.6533	NPC16659
Remote Similarity	0.6533	NPC73994
Remote Similarity	0.6524	NPC469308
Remote Similarity	0.6514	NPC147983
Remote Similarity	0.6514	NPC177996
Remote Similarity	0.6495	NPC114637
Remote Similarity	0.6482	NPC265710
Remote Similarity	0.6481	NPC72956
Remote Similarity	0.6477	NPC478182
Remote Similarity	0.6471	NPC255909
Remote Similarity	0.6457	NPC476817
Remote Similarity	0.6452	NPC6865
Remote Similarity	0.6452	NPC153980
Remote Similarity	0.6436	NPC477003
Remote Similarity	0.6432	NPC157583
Remote Similarity	0.6414	NPC317054
Remote Similarity	0.6406	NPC293487
Remote Similarity	0.6376	NPC471193
Remote Similarity	0.6376	NPC471194
Remote Similarity	0.6373	NPC476527
Remote Similarity	0.6364	NPC470731
Remote Similarity	0.6364	NPC471192
Remote Similarity	0.635	NPC83774
Remote Similarity	0.635	NPC237188
Remote Similarity	0.635	NPC473380
Remote Similarity	0.635	NPC240088
Remote Similarity	0.6345	NPC91895
Remote Similarity	0.6327	NPC478183
Remote Similarity	0.6324	NPC133003
Remote Similarity	0.6311	NPC103119
Remote Similarity	0.6311	NPC472289
Remote Similarity	0.6308	NPC317701
Remote Similarity	0.6308	NPC478184
Remote Similarity	0.6305	NPC470205
Remote Similarity	0.6298	NPC216550
Remote Similarity	0.6287	NPC61011
Remote Similarity	0.6287	NPC314281
Remote Similarity	0.6287	NPC40530
Remote Similarity	0.6267	NPC327095
Remote Similarity	0.6267	NPC312942
Remote Similarity	0.6267	NPC253987
Remote Similarity	0.6263	NPC32534
Remote Similarity	0.6256	NPC478185
Remote Similarity	0.6256	NPC54981
Remote Similarity	0.6256	NPC194881
Remote Similarity	0.6245	NPC116622
Remote Similarity	0.6244	NPC99939
Remote Similarity	0.6244	NPC308931
Remote Similarity	0.6239	NPC40455
Remote Similarity	0.6238	NPC248462
Remote Similarity	0.6237	NPC80681
Remote Similarity	0.623	NPC117032
Remote Similarity	0.6216	NPC470732
Remote Similarity	0.6211	NPC19170
Remote Similarity	0.6204	NPC88115
Remote Similarity	0.62	NPC161861
Remote Similarity	0.6195	NPC46895
Remote Similarity	0.6195	NPC467063
Remote Similarity	0.619	NPC935
Remote Similarity	0.619	NPC267078
Remote Similarity	0.6186	NPC106757
Remote Similarity	0.6179	NPC475286
Remote Similarity	0.6179	NPC167710
Remote Similarity	0.6179	NPC174281
Remote Similarity	0.6173	NPC242116
Remote Similarity	0.6172	NPC117244
Remote Similarity	0.6172	NPC473763
Remote Similarity	0.6172	NPC476460
Remote Similarity	0.6168	NPC121327
Remote Similarity	0.6164	NPC474357
Remote Similarity	0.6158	NPC11126
Remote Similarity	0.6158	NPC476322
Remote Similarity	0.6154	NPC330326
Remote Similarity	0.6147	NPC470323
Remote Similarity	0.6146	NPC217021
Remote Similarity	0.6146	NPC470679
Remote Similarity	0.6146	NPC70406
Remote Similarity	0.6142	NPC265100
Remote Similarity	0.6132	NPC128244
Remote Similarity	0.6131	NPC70949
Remote Similarity	0.613	NPC297862
Remote Similarity	0.6127	NPC88110
Remote Similarity	0.6127	NPC24864
Remote Similarity	0.6126	NPC282247
Remote Similarity	0.6126	NPC282531
Remote Similarity	0.6121	NPC19696
Remote Similarity	0.6121	NPC136957
Remote Similarity	0.6119	NPC71238
Remote Similarity	0.6117	NPC285923
Remote Similarity	0.6117	NPC228835
Remote Similarity	0.6111	NPC471589
Remote Similarity	0.6111	NPC143977
Remote Similarity	0.6111	NPC233380
Remote Similarity	0.6099	NPC471322
Remote Similarity	0.6098	NPC191415
Remote Similarity	0.6094	NPC40070
Remote Similarity	0.6094	NPC473878
Remote Similarity	0.6085	NPC294693
Remote Similarity	0.608	NPC48564
Remote Similarity	0.608	NPC182570
Remote Similarity	0.608	NPC265605
Remote Similarity	0.6078	NPC12649
Remote Similarity	0.6077	NPC476131
Remote Similarity	0.6075	NPC474916
Remote Similarity	0.6073	NPC105811
Remote Similarity	0.6073	NPC100726
Remote Similarity	0.6073	NPC243850
Remote Similarity	0.607	NPC54214
Remote Similarity	0.6068	NPC102755
Remote Similarity	0.6058	NPC118084
Remote Similarity	0.6056	NPC48117
Remote Similarity	0.6056	NPC476526
Remote Similarity	0.6056	NPC329765
Remote Similarity	0.6055	NPC473376
Remote Similarity	0.6053	NPC467188
Remote Similarity	0.6048	NPC324091
Remote Similarity	0.6047	NPC477004
Remote Similarity	0.6044	NPC69914
Remote Similarity	0.6044	NPC207428
Remote Similarity	0.6038	NPC326422
Remote Similarity	0.6034	NPC477175
Remote Similarity	0.6034	NPC470730
Remote Similarity	0.6031	NPC251391
Remote Similarity	0.6029	NPC284775
Remote Similarity	0.6029	NPC64436
Remote Similarity	0.6029	NPC17059
Remote Similarity	0.6027	NPC471191
Remote Similarity	0.6011	NPC238499
Remote Similarity	0.6011	NPC101165
Remote Similarity	0.601	NPC313889
Remote Similarity	0.601	NPC470203
Remote Similarity	0.6009	NPC475859
Remote Similarity	0.6009	NPC475969
Remote Similarity	0.6	NPC34837
Remote Similarity	0.6	NPC474389
Remote Similarity	0.6	NPC181390
Remote Similarity	0.6	NPC120070
Remote Similarity	0.5983	NPC165743
Remote Similarity	0.5981	NPC94752
Remote Similarity	0.598	NPC271797
Remote Similarity	0.598	NPC21174
Remote Similarity	0.5979	NPC469975
Remote Similarity	0.5973	NPC238945
Remote Similarity	0.5972	NPC81535
Remote Similarity	0.5966	NPC69843
Remote Similarity	0.5963	NPC472062
Remote Similarity	0.5963	NPC472063
Remote Similarity	0.5963	NPC472069
Remote Similarity	0.5962	NPC474180
Remote Similarity	0.5962	NPC188821
Remote Similarity	0.596	NPC100104
Remote Similarity	0.596	NPC470204
Remote Similarity	0.596	NPC470680
Remote Similarity	0.5955	NPC472064
Remote Similarity	0.5953	NPC106824
Remote Similarity	0.5951	NPC28848
Remote Similarity	0.5951	NPC14325
Remote Similarity	0.595	NPC42372
Remote Similarity	0.5949	NPC281094
Remote Similarity	0.5946	NPC300299
Remote Similarity	0.5943	NPC471402
Remote Similarity	0.5943	NPC240136
Remote Similarity	0.5943	NPC297486
Remote Similarity	0.5936	NPC469560
Remote Similarity	0.5931	NPC469938
Remote Similarity	0.5929	NPC62995
Remote Similarity	0.5928	NPC471655
Remote Similarity	0.5918	NPC476219
Remote Similarity	0.5918	NPC209362
Remote Similarity	0.5915	NPC272458
Remote Similarity	0.5913	NPC270834
Remote Similarity	0.5909	NPC474492
Remote Similarity	0.5909	NPC91958
Remote Similarity	0.5904	NPC207554
Remote Similarity	0.5899	NPC284338
Remote Similarity	0.5897	NPC470729
Remote Similarity	0.5897	NPC477176
Remote Similarity	0.5894	NPC477042
Remote Similarity	0.5894	NPC471997
Remote Similarity	0.5893	NPC242923
Remote Similarity	0.5892	NPC322488
Remote Similarity	0.589	NPC328318
Remote Similarity	0.589	NPC328596
Remote Similarity	0.5889	NPC27740
Remote Similarity	0.5888	NPC304203
Remote Similarity	0.5885	NPC258480
Remote Similarity	0.5885	NPC470440
Remote Similarity	0.5882	NPC252572

Drug Structure

NPD3517 OpenBabel08211703112D 28 31 0 0 0 0 0 0 0 0999 V2000 1.3090 -2.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -2.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9852 -0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9852 0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 -1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 -0.9122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 20 1 0 0 0 0 9 21 2 0 0 0 0 10 22 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 28 1 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 24 28 1 0 0 0 0 26 28 2 0 0 0 0 27 28 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000051; DNC000807
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56971
ChEBI
CAS Number

Drug Properties

Molecular Weight	401.15
ALogP	-1.54
MLogP	2.56
XLogP	1.538
HDA	8
HBD	0
Rotatable Bonds	6
TPSA	95.09
RO5 Violation	0