NPASS drugs

Drug Information

Drug ID:	NPD1397
Drug Name:
Molecular Formula:	C14H20N4O3S
Canonical SMILES:	NC(=N)N=C(c1ccc(c(c1)S(=O)(=O)C)N1CCCCC1)O
Standard InCHI:	InChI=1S/C14H20N4O3S/c1-22(20,21)12-9-10(13(19)17-14(15)16)5-6-11(12)18-7-3-2-4-8-18/h5-6,9H,2-4,7-8H2,1H3,(H4,15,16,17,19)
Standard InCHIKey:	WITSYJHGEIZBQU-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1397

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	237
0.1-0.2	2546
0.2-0.3	10393
0.3-0.4	11697
0.4-0.5	4094
0.5-0.6	1862
0.6-0.7	58
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	0.7161	NPC476687
Intermediate Similarity	0.7161	NPC476689
Intermediate Similarity	0.7161	NPC476685
Remote Similarity	0.6646	NPC184437
Remote Similarity	0.6529	NPC321617
Remote Similarity	0.6517	NPC471741
Remote Similarity	0.65	NPC226662
Remote Similarity	0.6463	NPC37584
Remote Similarity	0.646	NPC314098
Remote Similarity	0.645	NPC470824
Remote Similarity	0.6347	NPC472243
Remote Similarity	0.6331	NPC478040
Remote Similarity	0.6319	NPC158129
Remote Similarity	0.629	NPC222592
Remote Similarity	0.629	NPC168486
Remote Similarity	0.6286	NPC471132
Remote Similarity	0.6196	NPC471294
Remote Similarity	0.6196	NPC259545
Remote Similarity	0.6196	NPC473417
Remote Similarity	0.6185	NPC254798
Remote Similarity	0.6176	NPC472241
Remote Similarity	0.6171	NPC322283
Remote Similarity	0.6169	NPC205652
Remote Similarity	0.615	NPC232340
Remote Similarity	0.6145	NPC84508
Remote Similarity	0.614	NPC60553
Remote Similarity	0.6135	NPC212125
Remote Similarity	0.6135	NPC306397
Remote Similarity	0.6133	NPC159319
Remote Similarity	0.6133	NPC32028
Remote Similarity	0.6133	NPC476118
Remote Similarity	0.6129	NPC134586
Remote Similarity	0.6124	NPC141353
Remote Similarity	0.6117	NPC249662
Remote Similarity	0.6114	NPC288445
Remote Similarity	0.6114	NPC318086
Remote Similarity	0.6105	NPC472103
Remote Similarity	0.6099	NPC471178
Remote Similarity	0.6096	NPC211997
Remote Similarity	0.6092	NPC161292
Remote Similarity	0.609	NPC147957
Remote Similarity	0.6077	NPC476231
Remote Similarity	0.6077	NPC315214
Remote Similarity	0.6077	NPC47298
Remote Similarity	0.6077	NPC85651
Remote Similarity	0.6074	NPC476950
Remote Similarity	0.6069	NPC472242
Remote Similarity	0.6065	NPC470550
Remote Similarity	0.6059	NPC242933
Remote Similarity	0.6049	NPC325013
Remote Similarity	0.6049	NPC205946
Remote Similarity	0.6043	NPC471743
Remote Similarity	0.6043	NPC473432
Remote Similarity	0.6038	NPC326232
Remote Similarity	0.6036	NPC287358
Remote Similarity	0.6011	NPC248454
Remote Similarity	0.6011	NPC471130
Remote Similarity	0.6	NPC469428
Remote Similarity	0.6	NPC472245
Remote Similarity	0.6	NPC126481
Remote Similarity	0.6	NPC273830
Remote Similarity	0.5989	NPC88970
Remote Similarity	0.5978	NPC98187
Remote Similarity	0.5969	NPC133306
Remote Similarity	0.5967	NPC36495
Remote Similarity	0.5965	NPC243162
Remote Similarity	0.5955	NPC153769
Remote Similarity	0.5952	NPC253476
Remote Similarity	0.5949	NPC313449
Remote Similarity	0.5946	NPC317430
Remote Similarity	0.5943	NPC264589
Remote Similarity	0.5943	NPC472100
Remote Similarity	0.5941	NPC29702
Remote Similarity	0.5939	NPC150863
Remote Similarity	0.5934	NPC27904
Remote Similarity	0.5933	NPC328877
Remote Similarity	0.5915	NPC250476
Remote Similarity	0.5912	NPC129721
Remote Similarity	0.5912	NPC469897
Remote Similarity	0.5911	NPC143325
Remote Similarity	0.5909	NPC13470
Remote Similarity	0.5906	NPC291610
Remote Similarity	0.5902	NPC16667
Remote Similarity	0.5902	NPC59779
Remote Similarity	0.5902	NPC124542
Remote Similarity	0.5902	NPC471177
Remote Similarity	0.59	NPC248782
Remote Similarity	0.5892	NPC472115
Remote Similarity	0.5892	NPC472114
Remote Similarity	0.5892	NPC278887
Remote Similarity	0.5891	NPC98864
Remote Similarity	0.5886	NPC471323
Remote Similarity	0.5885	NPC163055
Remote Similarity	0.5882	NPC159589
Remote Similarity	0.5879	NPC471122
Remote Similarity	0.587	NPC473057
Remote Similarity	0.5856	NPC285469
Remote Similarity	0.5855	NPC302235
Remote Similarity	0.5855	NPC471742
Remote Similarity	0.5854	NPC474926
Remote Similarity	0.5851	NPC34508
Remote Similarity	0.585	NPC33168
Remote Similarity	0.5847	NPC131718
Remote Similarity	0.5843	NPC101372
Remote Similarity	0.5843	NPC259098
Remote Similarity	0.5843	NPC197680
Remote Similarity	0.5843	NPC165370
Remote Similarity	0.5843	NPC471313
Remote Similarity	0.5843	NPC471311
Remote Similarity	0.5838	NPC280853
Remote Similarity	0.5838	NPC43477
Remote Similarity	0.5829	NPC288430
Remote Similarity	0.5824	NPC211525
Remote Similarity	0.5824	NPC153694
Remote Similarity	0.582	NPC189812
Remote Similarity	0.582	NPC329688
Remote Similarity	0.5816	NPC183805
Remote Similarity	0.5815	NPC289776
Remote Similarity	0.5815	NPC191863
Remote Similarity	0.5815	NPC133470
Remote Similarity	0.5814	NPC319645
Remote Similarity	0.5812	NPC72980
Remote Similarity	0.581	NPC475763
Remote Similarity	0.5808	NPC314431
Remote Similarity	0.5808	NPC280807
Remote Similarity	0.5805	NPC285016
Remote Similarity	0.5805	NPC245657
Remote Similarity	0.5803	NPC19679
Remote Similarity	0.5798	NPC105758
Remote Similarity	0.5798	NPC476686
Remote Similarity	0.5798	NPC476688
Remote Similarity	0.5796	NPC314141
Remote Similarity	0.5792	NPC67056
Remote Similarity	0.5789	NPC203754
Remote Similarity	0.5789	NPC211551
Remote Similarity	0.5789	NPC150048
Remote Similarity	0.5787	NPC300596
Remote Similarity	0.5787	NPC237649
Remote Similarity	0.5784	NPC97367
Remote Similarity	0.5784	NPC189116
Remote Similarity	0.578	NPC471596
Remote Similarity	0.5779	NPC302790
Remote Similarity	0.5779	NPC45850
Remote Similarity	0.5775	NPC278874
Remote Similarity	0.5775	NPC315388
Remote Similarity	0.5775	NPC33507
Remote Similarity	0.5774	NPC231382
Remote Similarity	0.5771	NPC272483
Remote Similarity	0.5769	NPC94167
Remote Similarity	0.5769	NPC172937
Remote Similarity	0.5767	NPC472123
Remote Similarity	0.5764	NPC249040
Remote Similarity	0.5763	NPC478039
Remote Similarity	0.5762	NPC193370
Remote Similarity	0.5762	NPC178681
Remote Similarity	0.5761	NPC68650
Remote Similarity	0.5759	NPC326575
Remote Similarity	0.5753	NPC471124
Remote Similarity	0.5752	NPC39092
Remote Similarity	0.5751	NPC314394
Remote Similarity	0.5749	NPC278451
Remote Similarity	0.5749	NPC328590
Remote Similarity	0.5746	NPC161108
Remote Similarity	0.5745	NPC280548
Remote Similarity	0.5741	NPC150323
Remote Similarity	0.5739	NPC320863
Remote Similarity	0.5738	NPC212742
Remote Similarity	0.5733	NPC328793
Remote Similarity	0.573	NPC230942
Remote Similarity	0.573	NPC177404
Remote Similarity	0.573	NPC315498
Remote Similarity	0.573	NPC224632
Remote Similarity	0.5729	NPC270009
Remote Similarity	0.5729	NPC472443
Remote Similarity	0.5729	NPC88363
Remote Similarity	0.5723	NPC288232
Remote Similarity	0.5721	NPC242209
Remote Similarity	0.5714	NPC124636
Remote Similarity	0.5714	NPC207726
Remote Similarity	0.5714	NPC171171
Remote Similarity	0.5714	NPC38736
Remote Similarity	0.5714	NPC85482
Remote Similarity	0.5707	NPC474791
Remote Similarity	0.5707	NPC310403
Remote Similarity	0.5707	NPC263709
Remote Similarity	0.5707	NPC97380
Remote Similarity	0.5707	NPC243673
Remote Similarity	0.5707	NPC148468
Remote Similarity	0.5707	NPC63210
Remote Similarity	0.5706	NPC311658
Remote Similarity	0.5706	NPC324611
Remote Similarity	0.5706	NPC256893
Remote Similarity	0.5706	NPC324702
Remote Similarity	0.5706	NPC471598
Remote Similarity	0.5699	NPC162268
Remote Similarity	0.5699	NPC102423
Remote Similarity	0.5699	NPC478032
Remote Similarity	0.5699	NPC204867
Remote Similarity	0.5696	NPC187036
Remote Similarity	0.5696	NPC296163

Drug Structure

NPD1397 OpenBabel08211700192D 26 27 0 0 0 0 0 0 0 0999 V2000 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 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 -0.8660 2.5000 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 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 -1.7321 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 18 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 22 1 0 0 0 0 13 17 2 3 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 21 22 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012137
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	123840
ChEBI
CAS Number

Drug Properties

Molecular Weight	324.13
ALogP	-1.8365
MLogP	2.12
XLogP	1.129
HDA	7
HBD	3
Rotatable Bonds	7
TPSA	128.22
RO5 Violation	0