NPASS drugs

Drug Information

Drug ID:	NPD2548
Drug Name:
Molecular Formula:	C17H21N5OS
Canonical SMILES:	CN(c1ccnc2c1c1ncn(c(=O)c1s2)N1CCCCCC1)C
Standard InCHI:	InChI=1S/C17H21N5OS/c1-20(2)12-7-8-18-16-13(12)14-15(24-16)17(23)22(11-19-14)21-9-5-3-4-6-10-21/h7-8,11H,3-6,9-10H2,1-2H3
Standard InCHIKey:	GYWGXEGOXODOQU-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2548

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	560
0.1-0.2	9214
0.2-0.3	14491
0.3-0.4	3404
0.4-0.5	1668
0.5-0.6	1392
0.6-0.7	160
0.7-0.8	1
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	0.7033	NPC138562
Remote Similarity	0.6939	NPC469529
Remote Similarity	0.6758	NPC65408
Remote Similarity	0.6732	NPC255909
Remote Similarity	0.6701	NPC91895
Remote Similarity	0.67	NPC477003
Remote Similarity	0.67	NPC83774
Remote Similarity	0.67	NPC21429
Remote Similarity	0.6684	NPC114637
Remote Similarity	0.6682	NPC88115
Remote Similarity	0.6667	NPC265100
Remote Similarity	0.6667	NPC106757
Remote Similarity	0.665	NPC103119
Remote Similarity	0.6634	NPC73994
Remote Similarity	0.6634	NPC61011
Remote Similarity	0.6597	NPC70406
Remote Similarity	0.6596	NPC467188
Remote Similarity	0.6558	NPC143325
Remote Similarity	0.6545	NPC153980
Remote Similarity	0.6545	NPC6865
Remote Similarity	0.6537	NPC46895
Remote Similarity	0.6526	NPC105811
Remote Similarity	0.651	NPC472260
Remote Similarity	0.6507	NPC476460
Remote Similarity	0.65	NPC72956
Remote Similarity	0.6497	NPC478182
Remote Similarity	0.6493	NPC294693
Remote Similarity	0.6481	NPC317701
Remote Similarity	0.6477	NPC251391
Remote Similarity	0.6471	NPC164228
Remote Similarity	0.6458	NPC313889
Remote Similarity	0.6453	NPC157583
Remote Similarity	0.6447	NPC242116
Remote Similarity	0.6439	NPC191415
Remote Similarity	0.6432	NPC167710
Remote Similarity	0.6432	NPC56233
Remote Similarity	0.6429	NPC80681
Remote Similarity	0.6425	NPC308931
Remote Similarity	0.6425	NPC217021
Remote Similarity	0.6425	NPC99939
Remote Similarity	0.6425	NPC133003
Remote Similarity	0.6425	NPC470679
Remote Similarity	0.6422	NPC248462
Remote Similarity	0.6414	NPC478184
Remote Similarity	0.6406	NPC123906
Remote Similarity	0.64	NPC70949
Remote Similarity	0.6396	NPC471194
Remote Similarity	0.6396	NPC471193
Remote Similarity	0.6384	NPC471192
Remote Similarity	0.6382	NPC233380
Remote Similarity	0.6377	NPC467063
Remote Similarity	0.6359	NPC209362
Remote Similarity	0.6354	NPC100726
Remote Similarity	0.6345	NPC293487
Remote Similarity	0.6343	NPC121327
Remote Similarity	0.6329	NPC102755
Remote Similarity	0.6324	NPC300299
Remote Similarity	0.6321	NPC216550
Remote Similarity	0.6319	NPC471589
Remote Similarity	0.6316	NPC17273
Remote Similarity	0.6316	NPC135601
Remote Similarity	0.6316	NPC141612
Remote Similarity	0.6308	NPC128244
Remote Similarity	0.6296	NPC477004
Remote Similarity	0.6293	NPC237188
Remote Similarity	0.6293	NPC284775
Remote Similarity	0.6291	NPC304203
Remote Similarity	0.6289	NPC473878
Remote Similarity	0.6284	NPC143977
Remote Similarity	0.6276	NPC229055
Remote Similarity	0.6273	NPC471191
Remote Similarity	0.627	NPC330326
Remote Similarity	0.6269	NPC478183
Remote Similarity	0.6262	NPC11126
Remote Similarity	0.625	NPC207428
Remote Similarity	0.6244	NPC74357
Remote Similarity	0.6232	NPC88110
Remote Similarity	0.6232	NPC16659
Remote Similarity	0.6231	NPC100104
Remote Similarity	0.6231	NPC470680
Remote Similarity	0.6226	NPC324091
Remote Similarity	0.6221	NPC81535
Remote Similarity	0.622	NPC228835
Remote Similarity	0.622	NPC285923
Remote Similarity	0.6219	NPC42372
Remote Similarity	0.6216	NPC116555
Remote Similarity	0.6212	NPC213914
Remote Similarity	0.6211	NPC173344
Remote Similarity	0.62	NPC478185
Remote Similarity	0.6195	NPC293216
Remote Similarity	0.6184	NPC265710
Remote Similarity	0.6184	NPC149014
Remote Similarity	0.6173	NPC117032
Remote Similarity	0.615	NPC268966
Remote Similarity	0.6142	NPC200214
Remote Similarity	0.614	NPC326422
Remote Similarity	0.6135	NPC234987
Remote Similarity	0.613	NPC77022
Remote Similarity	0.6129	NPC471322
Remote Similarity	0.6129	NPC272483
Remote Similarity	0.6127	NPC32534
Remote Similarity	0.6122	NPC471655
Remote Similarity	0.6119	NPC194881
Remote Similarity	0.6111	NPC48564
Remote Similarity	0.6111	NPC265605
Remote Similarity	0.6111	NPC182570
Remote Similarity	0.6104	NPC216221
Remote Similarity	0.6101	NPC34837
Remote Similarity	0.6101	NPC474916
Remote Similarity	0.61	NPC474492
Remote Similarity	0.6087	NPC151635
Remote Similarity	0.6085	NPC469359
Remote Similarity	0.6085	NPC118084
Remote Similarity	0.6083	NPC102592
Remote Similarity	0.6083	NPC79356
Remote Similarity	0.6077	NPC40530
Remote Similarity	0.6077	NPC314281
Remote Similarity	0.6073	NPC237414
Remote Similarity	0.6073	NPC2823
Remote Similarity	0.6071	NPC102664
Remote Similarity	0.607	NPC267811
Remote Similarity	0.6068	NPC252572
Remote Similarity	0.6058	NPC240088
Remote Similarity	0.6058	NPC473380
Remote Similarity	0.6058	NPC64436
Remote Similarity	0.6056	NPC474259
Remote Similarity	0.6056	NPC23476
Remote Similarity	0.6056	NPC17059
Remote Similarity	0.6056	NPC477415
Remote Similarity	0.6053	NPC83214
Remote Similarity	0.6049	NPC471943
Remote Similarity	0.6048	NPC470677
Remote Similarity	0.6048	NPC113626
Remote Similarity	0.6047	NPC117244
Remote Similarity	0.6047	NPC473763
Remote Similarity	0.6042	NPC238499
Remote Similarity	0.6041	NPC40070
Remote Similarity	0.6037	NPC202812
Remote Similarity	0.6035	NPC473218
Remote Similarity	0.6035	NPC470702
Remote Similarity	0.6031	NPC159630
Remote Similarity	0.6031	NPC230085
Remote Similarity	0.6029	NPC12649
Remote Similarity	0.6029	NPC475920
Remote Similarity	0.6026	NPC177996
Remote Similarity	0.6026	NPC147983
Remote Similarity	0.6026	NPC470732
Remote Similarity	0.6019	NPC159125
Remote Similarity	0.6019	NPC272458
Remote Similarity	0.6018	NPC147810
Remote Similarity	0.6011	NPC476322
Remote Similarity	0.6009	NPC470703
Remote Similarity	0.6009	NPC253987
Remote Similarity	0.6	NPC153123
Remote Similarity	0.6	NPC268744
Remote Similarity	0.6	NPC474318
Remote Similarity	0.6	NPC220797
Remote Similarity	0.6	NPC285731
Remote Similarity	0.6	NPC24864
Remote Similarity	0.6	NPC475914
Remote Similarity	0.6	NPC201266
Remote Similarity	0.5991	NPC472069
Remote Similarity	0.5991	NPC472063
Remote Similarity	0.5991	NPC472062
Remote Similarity	0.599	NPC161861
Remote Similarity	0.5982	NPC106824
Remote Similarity	0.5981	NPC248454
Remote Similarity	0.598	NPC161108
Remote Similarity	0.598	NPC281094
Remote Similarity	0.5973	NPC166209
Remote Similarity	0.5973	NPC269203
Remote Similarity	0.5973	NPC77241
Remote Similarity	0.5973	NPC13456
Remote Similarity	0.5969	NPC314102
Remote Similarity	0.5969	NPC251722
Remote Similarity	0.5962	NPC476341
Remote Similarity	0.5962	NPC282103
Remote Similarity	0.596	NPC148592
Remote Similarity	0.5957	NPC19170
Remote Similarity	0.5957	NPC101165
Remote Similarity	0.5943	NPC161143
Remote Similarity	0.5943	NPC470205
Remote Similarity	0.5942	NPC249614
Remote Similarity	0.5938	NPC207554
Remote Similarity	0.5936	NPC472116
Remote Similarity	0.5935	NPC477420
Remote Similarity	0.5935	NPC476527
Remote Similarity	0.5935	NPC477418
Remote Similarity	0.5931	NPC21174
Remote Similarity	0.5931	NPC271797
Remote Similarity	0.593	NPC216713
Remote Similarity	0.5929	NPC66699
Remote Similarity	0.5928	NPC88121
Remote Similarity	0.5928	NPC474767
Remote Similarity	0.5928	NPC284338
Remote Similarity	0.5926	NPC314333
Remote Similarity	0.5919	NPC57398
Remote Similarity	0.5919	NPC328596
Remote Similarity	0.5919	NPC328318
Remote Similarity	0.5915	NPC40455

Drug Structure

NPD2548 OpenBabel08211702172D 24 27 0 0 0 0 0 0 0 0999 V2000 -3.2859 2.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9327 3.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8502 -1.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2789 -2.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5915 -0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3079 -2.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6977 -0.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2103 1.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2102 -0.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 1.4586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2103 2.4304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 -0.4859 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 -0.8415 -1.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 -0.4862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 18 1 0 0 0 0 9 21 1 0 0 0 0 10 21 1 0 0 0 0 11 19 2 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007028
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11559235
ChEBI
CAS Number

Drug Properties

Molecular Weight	343.15
ALogP	-0.9762
MLogP	2.56
XLogP	1.21
HDA	6
HBD	0
Rotatable Bonds	4
TPSA	80.28
RO5 Violation	0