NPASS drugs

Drug Information

Drug ID:	NPD465
Drug Name:
Molecular Formula:	C11H11N5OS
Canonical SMILES:	Nc1[nH]c2c(c1Cc1cscc1)[nH]c(=N)[nH]c2=O
Standard InCHI:	InChI=1S/C11H11N5OS/c12-9-6(3-5-1-2-18-4-5)7-8(14-9)10(17)16-11(13)15-7/h1-2,4,14H,3,12H2,(H3,13,15,16,17)
Standard InCHIKey:	QQMYLWYFXGDKRG-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD465

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	605
0.1-0.2	9968
0.2-0.3	14309
0.3-0.4	2942
0.4-0.5	1932
0.5-0.6	1011
0.6-0.7	120
0.7-0.8	3
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	0.7177	NPC116555
Intermediate Similarity	0.7098	NPC252572
Intermediate Similarity	0.7026	NPC151635
Remote Similarity	0.6991	NPC267811
Remote Similarity	0.6816	NPC21429
Remote Similarity	0.675	NPC88110
Remote Similarity	0.6749	NPC141612
Remote Similarity	0.6749	NPC17273
Remote Similarity	0.6749	NPC135601
Remote Similarity	0.665	NPC324091
Remote Similarity	0.6634	NPC191415
Remote Similarity	0.6618	NPC133003
Remote Similarity	0.6601	NPC102755
Remote Similarity	0.6594	NPC935
Remote Similarity	0.6594	NPC267078
Remote Similarity	0.6565	NPC474357
Remote Similarity	0.655	NPC470323
Remote Similarity	0.6512	NPC317701
Remote Similarity	0.6495	NPC469308
Remote Similarity	0.6493	NPC79356
Remote Similarity	0.6493	NPC102592
Remote Similarity	0.6485	NPC473380
Remote Similarity	0.6485	NPC240088
Remote Similarity	0.6482	NPC471943
Remote Similarity	0.6476	NPC326422
Remote Similarity	0.6453	NPC265710
Remote Similarity	0.6429	NPC477418
Remote Similarity	0.6429	NPC477420
Remote Similarity	0.6422	NPC243850
Remote Similarity	0.6422	NPC16659
Remote Similarity	0.6414	NPC115232
Remote Similarity	0.64	NPC48317
Remote Similarity	0.6394	NPC23476
Remote Similarity	0.6394	NPC477415
Remote Similarity	0.6394	NPC474259
Remote Similarity	0.6378	NPC474492
Remote Similarity	0.6345	NPC100104
Remote Similarity	0.6345	NPC470680
Remote Similarity	0.6329	NPC477003
Remote Similarity	0.6313	NPC214106
Remote Similarity	0.6308	NPC167710
Remote Similarity	0.6302	NPC114209
Remote Similarity	0.6298	NPC476341
Remote Similarity	0.6287	NPC469976
Remote Similarity	0.6279	NPC474389
Remote Similarity	0.6268	NPC476527
Remote Similarity	0.6262	NPC164228
Remote Similarity	0.6256	NPC161861
Remote Similarity	0.625	NPC282247
Remote Similarity	0.6244	NPC284775
Remote Similarity	0.6226	NPC476460
Remote Similarity	0.621	NPC138562
Remote Similarity	0.6209	NPC473666
Remote Similarity	0.6205	NPC473218
Remote Similarity	0.6205	NPC470702
Remote Similarity	0.6202	NPC470205
Remote Similarity	0.6202	NPC117027
Remote Similarity	0.62	NPC73687
Remote Similarity	0.6184	NPC314281
Remote Similarity	0.6184	NPC40530
Remote Similarity	0.6178	NPC470703
Remote Similarity	0.6176	NPC314557
Remote Similarity	0.6175	NPC237414
Remote Similarity	0.6168	NPC225622
Remote Similarity	0.6168	NPC221726
Remote Similarity	0.6168	NPC477414
Remote Similarity	0.6168	NPC19342
Remote Similarity	0.6164	NPC469716
Remote Similarity	0.6154	NPC471191
Remote Similarity	0.6154	NPC472861
Remote Similarity	0.6154	NPC184932
Remote Similarity	0.6133	NPC471194
Remote Similarity	0.6133	NPC471193
Remote Similarity	0.6132	NPC103119
Remote Similarity	0.6126	NPC129412
Remote Similarity	0.6126	NPC58268
Remote Similarity	0.6126	NPC114033
Remote Similarity	0.6126	NPC101130
Remote Similarity	0.6123	NPC147983
Remote Similarity	0.6123	NPC177996
Remote Similarity	0.6119	NPC206148
Remote Similarity	0.6119	NPC274981
Remote Similarity	0.6117	NPC315715
Remote Similarity	0.6114	NPC63571
Remote Similarity	0.6114	NPC204141
Remote Similarity	0.6109	NPC132539
Remote Similarity	0.6095	NPC285923
Remote Similarity	0.6093	NPC474180
Remote Similarity	0.6093	NPC188821
Remote Similarity	0.6093	NPC304203
Remote Similarity	0.6091	NPC295021
Remote Similarity	0.6091	NPC106757
Remote Similarity	0.6089	NPC233380
Remote Similarity	0.6089	NPC71132
Remote Similarity	0.6085	NPC310633
Remote Similarity	0.6083	NPC475286
Remote Similarity	0.6083	NPC141454
Remote Similarity	0.6083	NPC174281
Remote Similarity	0.608	NPC41982
Remote Similarity	0.608	NPC76982
Remote Similarity	0.6073	NPC284635
Remote Similarity	0.6064	NPC63109
Remote Similarity	0.6049	NPC226835
Remote Similarity	0.6049	NPC227489
Remote Similarity	0.6049	NPC476421
Remote Similarity	0.6049	NPC28096
Remote Similarity	0.6041	NPC217021
Remote Similarity	0.6041	NPC470679
Remote Similarity	0.6041	NPC472260
Remote Similarity	0.604	NPC74619
Remote Similarity	0.6038	NPC111566
Remote Similarity	0.6036	NPC88115
Remote Similarity	0.6031	NPC470440
Remote Similarity	0.6029	NPC73994
Remote Similarity	0.6027	NPC19696
Remote Similarity	0.6027	NPC136957
Remote Similarity	0.602	NPC470204
Remote Similarity	0.6019	NPC271927
Remote Similarity	0.6018	NPC72956
Remote Similarity	0.601	NPC42372
Remote Similarity	0.6009	NPC134657
Remote Similarity	0.6	NPC210123
Remote Similarity	0.6	NPC91895
Remote Similarity	0.5991	NPC99939
Remote Similarity	0.5991	NPC308931
Remote Similarity	0.5991	NPC6865
Remote Similarity	0.5991	NPC153980
Remote Similarity	0.599	NPC473878
Remote Similarity	0.599	NPC37268
Remote Similarity	0.599	NPC470203
Remote Similarity	0.599	NPC317054
Remote Similarity	0.599	NPC471655
Remote Similarity	0.5983	NPC470732
Remote Similarity	0.5983	NPC470731
Remote Similarity	0.5983	NPC322064
Remote Similarity	0.5982	NPC195457
Remote Similarity	0.5981	NPC255909
Remote Similarity	0.5973	NPC471944
Remote Similarity	0.5972	NPC272458
Remote Similarity	0.5971	NPC54214
Remote Similarity	0.5969	NPC207554
Remote Similarity	0.5963	NPC48117
Remote Similarity	0.5963	NPC329765
Remote Similarity	0.5963	NPC476526
Remote Similarity	0.5962	NPC136441
Remote Similarity	0.5962	NPC469359
Remote Similarity	0.5961	NPC271797
Remote Similarity	0.5961	NPC21174
Remote Similarity	0.5956	NPC266249
Remote Similarity	0.5956	NPC71238
Remote Similarity	0.5955	NPC477004
Remote Similarity	0.5947	NPC14448
Remote Similarity	0.5947	NPC292434
Remote Similarity	0.5947	NPC138596
Remote Similarity	0.5947	NPC98156
Remote Similarity	0.5947	NPC64661
Remote Similarity	0.5947	NPC200397
Remote Similarity	0.5947	NPC195704
Remote Similarity	0.5947	NPC216159
Remote Similarity	0.5947	NPC167200
Remote Similarity	0.5936	NPC272483
Remote Similarity	0.5933	NPC83774
Remote Similarity	0.5931	NPC2414
Remote Similarity	0.5921	NPC469715
Remote Similarity	0.5919	NPC165599
Remote Similarity	0.5918	NPC478186
Remote Similarity	0.5917	NPC294693
Remote Similarity	0.5915	NPC19170
Remote Similarity	0.5913	NPC469529
Remote Similarity	0.5913	NPC293216
Remote Similarity	0.5913	NPC471192
Remote Similarity	0.5909	NPC148592
Remote Similarity	0.5907	NPC97230
Remote Similarity	0.5907	NPC302717
Remote Similarity	0.5907	NPC169308
Remote Similarity	0.5907	NPC129753
Remote Similarity	0.5907	NPC77582
Remote Similarity	0.5907	NPC59839
Remote Similarity	0.5907	NPC244087
Remote Similarity	0.5907	NPC205604
Remote Similarity	0.5907	NPC115611
Remote Similarity	0.5907	NPC286529
Remote Similarity	0.5907	NPC221873
Remote Similarity	0.5907	NPC74928
Remote Similarity	0.5907	NPC209281
Remote Similarity	0.5907	NPC3698
Remote Similarity	0.5907	NPC12831
Remote Similarity	0.5907	NPC156003
Remote Similarity	0.5907	NPC48171
Remote Similarity	0.5903	NPC123839
Remote Similarity	0.59	NPC120070
Remote Similarity	0.5899	NPC216550
Remote Similarity	0.5894	NPC262338
Remote Similarity	0.5893	NPC473376
Remote Similarity	0.589	NPC128244
Remote Similarity	0.5882	NPC478184
Remote Similarity	0.5882	NPC69843
Remote Similarity	0.588	NPC323969
Remote Similarity	0.5877	NPC61011
Remote Similarity	0.5877	NPC54981

Drug Structure

NPD465 OpenBabel08201723202D 24 26 0 0 0 0 0 0 0 0999 V2000 3.1746 0.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 1.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 -0.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 -0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.6691 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -2.5827 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5685 -3.4487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 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 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 0.7989 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5685 -3.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -4.3147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4048 -3.2213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 18 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000428
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	163976
ChEBI
CAS Number

Drug Properties

Molecular Weight	261.07
ALogP	-0.7165
MLogP	1.9
XLogP	1.495
HDA	6
HBD	5
Rotatable Bonds	3
TPSA	135.03
RO5 Violation	0