NPASS drugs

Drug Information

Drug ID:	NPD804
Drug Name:
Molecular Formula:	C12H17N3O3S
Canonical SMILES:	NC(=N)N=C(c1ccc(c(c1)S(=O)(=O)C)C(C)C)O
Standard InCHI:	InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)
Standard InCHIKey:	IWXNYAIICFKCTM-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD804

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	111
0.1-0.2	1237
0.2-0.3	5585
0.3-0.4	12153
0.4-0.5	10179
0.5-0.6	1569
0.6-0.7	55
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	0.7395	NPC328793
Remote Similarity	0.6957	NPC198747
Remote Similarity	0.6754	NPC146703
Remote Similarity	0.6724	NPC474211
Remote Similarity	0.6721	NPC33168
Remote Similarity	0.6667	NPC265521
Remote Similarity	0.664	NPC318154
Remote Similarity	0.6638	NPC474354
Remote Similarity	0.6581	NPC93843
Remote Similarity	0.6569	NPC324702
Remote Similarity	0.6555	NPC1793
Remote Similarity	0.6552	NPC168855
Remote Similarity	0.6504	NPC3371
Remote Similarity	0.6504	NPC317400
Remote Similarity	0.6357	NPC211551
Remote Similarity	0.6348	NPC192623
Remote Similarity	0.6331	NPC273830
Remote Similarity	0.6331	NPC86966
Remote Similarity	0.6311	NPC79917
Remote Similarity	0.6293	NPC133050
Remote Similarity	0.627	NPC107619
Remote Similarity	0.6259	NPC112823
Remote Similarity	0.6241	NPC474149
Remote Similarity	0.623	NPC172128
Remote Similarity	0.6172	NPC72729
Remote Similarity	0.617	NPC109151
Remote Similarity	0.6149	NPC184465
Remote Similarity	0.6142	NPC315921
Remote Similarity	0.6142	NPC6597
Remote Similarity	0.6142	NPC79241
Remote Similarity	0.6134	NPC304538
Remote Similarity	0.6103	NPC1986
Remote Similarity	0.6103	NPC474544
Remote Similarity	0.6102	NPC14326
Remote Similarity	0.609	NPC153690
Remote Similarity	0.6077	NPC19856
Remote Similarity	0.6071	NPC283760
Remote Similarity	0.6068	NPC328178
Remote Similarity	0.6063	NPC259512
Remote Similarity	0.6063	NPC312132
Remote Similarity	0.6061	NPC231705
Remote Similarity	0.6058	NPC118202
Remote Similarity	0.605	NPC172984
Remote Similarity	0.6047	NPC289117
Remote Similarity	0.6045	NPC258056
Remote Similarity	0.6043	NPC254088
Remote Similarity	0.6032	NPC303045
Remote Similarity	0.6032	NPC161972
Remote Similarity	0.6031	NPC475225
Remote Similarity	0.6031	NPC315794
Remote Similarity	0.6015	NPC142297
Remote Similarity	0.6014	NPC317254
Remote Similarity	0.6	NPC314690
Remote Similarity	0.6	NPC304541
Remote Similarity	0.6	NPC128645
Remote Similarity	0.6	NPC304873
Remote Similarity	0.5985	NPC471133
Remote Similarity	0.5984	NPC25565
Remote Similarity	0.5973	NPC3202
Remote Similarity	0.5973	NPC166624
Remote Similarity	0.5969	NPC299762
Remote Similarity	0.5969	NPC33675
Remote Similarity	0.5968	NPC258627
Remote Similarity	0.5966	NPC87299
Remote Similarity	0.5966	NPC103326
Remote Similarity	0.5966	NPC329319
Remote Similarity	0.5966	NPC99394
Remote Similarity	0.5956	NPC163674
Remote Similarity	0.5954	NPC178902
Remote Similarity	0.5954	NPC471228
Remote Similarity	0.5954	NPC235762
Remote Similarity	0.595	NPC3210
Remote Similarity	0.5938	NPC473501
Remote Similarity	0.5938	NPC475439
Remote Similarity	0.5933	NPC132847
Remote Similarity	0.5923	NPC469457
Remote Similarity	0.5923	NPC469481
Remote Similarity	0.5906	NPC27323
Remote Similarity	0.5906	NPC316301
Remote Similarity	0.5906	NPC20142
Remote Similarity	0.5906	NPC215351
Remote Similarity	0.5906	NPC152415
Remote Similarity	0.5906	NPC58674
Remote Similarity	0.5902	NPC243166
Remote Similarity	0.5897	NPC224544
Remote Similarity	0.5896	NPC472979
Remote Similarity	0.5896	NPC472980
Remote Similarity	0.5896	NPC66834
Remote Similarity	0.5896	NPC37584
Remote Similarity	0.5896	NPC27252
Remote Similarity	0.5891	NPC290515
Remote Similarity	0.5891	NPC77492
Remote Similarity	0.5891	NPC164514
Remote Similarity	0.5891	NPC303611
Remote Similarity	0.5891	NPC108606
Remote Similarity	0.5891	NPC226096
Remote Similarity	0.5887	NPC470877
Remote Similarity	0.5882	NPC323007
Remote Similarity	0.5882	NPC117180
Remote Similarity	0.5878	NPC154905
Remote Similarity	0.5878	NPC327226
Remote Similarity	0.5878	NPC252105
Remote Similarity	0.5878	NPC60373
Remote Similarity	0.5868	NPC95429
Remote Similarity	0.5865	NPC243601
Remote Similarity	0.5865	NPC47284
Remote Similarity	0.5862	NPC302129
Remote Similarity	0.5854	NPC211237
Remote Similarity	0.5854	NPC471638
Remote Similarity	0.5852	NPC182549
Remote Similarity	0.5852	NPC24101
Remote Similarity	0.5852	NPC472982
Remote Similarity	0.5852	NPC149455
Remote Similarity	0.5852	NPC114741
Remote Similarity	0.5852	NPC96224
Remote Similarity	0.5852	NPC64642
Remote Similarity	0.5846	NPC92730
Remote Similarity	0.5846	NPC217621
Remote Similarity	0.5846	NPC275104
Remote Similarity	0.5845	NPC43275
Remote Similarity	0.584	NPC159178
Remote Similarity	0.584	NPC123273
Remote Similarity	0.584	NPC70940
Remote Similarity	0.584	NPC274455
Remote Similarity	0.584	NPC86670
Remote Similarity	0.584	NPC209764
Remote Similarity	0.584	NPC74936
Remote Similarity	0.584	NPC318325
Remote Similarity	0.584	NPC141139
Remote Similarity	0.584	NPC121872
Remote Similarity	0.584	NPC242240
Remote Similarity	0.584	NPC258219
Remote Similarity	0.584	NPC78041
Remote Similarity	0.584	NPC471307
Remote Similarity	0.5839	NPC227553
Remote Similarity	0.5839	NPC166837
Remote Similarity	0.5833	NPC208280
Remote Similarity	0.5833	NPC106313
Remote Similarity	0.5827	NPC55903
Remote Similarity	0.5827	NPC94139
Remote Similarity	0.5827	NPC306884
Remote Similarity	0.5827	NPC162314
Remote Similarity	0.5827	NPC3358
Remote Similarity	0.5827	NPC210497
Remote Similarity	0.5827	NPC147284
Remote Similarity	0.5822	NPC474479
Remote Similarity	0.5821	NPC327481
Remote Similarity	0.5821	NPC53740
Remote Similarity	0.5821	NPC310456
Remote Similarity	0.5814	NPC132271
Remote Similarity	0.5814	NPC82664
Remote Similarity	0.5814	NPC216520
Remote Similarity	0.5814	NPC473388
Remote Similarity	0.5814	NPC292730
Remote Similarity	0.5812	NPC66655
Remote Similarity	0.5811	NPC202776
Remote Similarity	0.5809	NPC71266
Remote Similarity	0.5806	NPC325441
Remote Similarity	0.5802	NPC214200
Remote Similarity	0.5802	NPC228400
Remote Similarity	0.5802	NPC174911
Remote Similarity	0.5794	NPC226438
Remote Similarity	0.5794	NPC192
Remote Similarity	0.5789	NPC150254
Remote Similarity	0.5789	NPC226778
Remote Similarity	0.5789	NPC472221
Remote Similarity	0.5789	NPC472222
Remote Similarity	0.5789	NPC147000
Remote Similarity	0.5789	NPC304761
Remote Similarity	0.5781	NPC289769
Remote Similarity	0.5778	NPC249811
Remote Similarity	0.5776	NPC189371
Remote Similarity	0.5769	NPC225464
Remote Similarity	0.5769	NPC474073
Remote Similarity	0.5766	NPC474057
Remote Similarity	0.5766	NPC133308
Remote Similarity	0.5766	NPC95126
Remote Similarity	0.5766	NPC475002
Remote Similarity	0.576	NPC113460
Remote Similarity	0.576	NPC199567
Remote Similarity	0.576	NPC27974
Remote Similarity	0.576	NPC25493
Remote Similarity	0.5758	NPC25458
Remote Similarity	0.5758	NPC477685
Remote Similarity	0.5748	NPC155908
Remote Similarity	0.5748	NPC231150
Remote Similarity	0.5748	NPC306074
Remote Similarity	0.5746	NPC105899
Remote Similarity	0.5746	NPC117115
Remote Similarity	0.5746	NPC472919
Remote Similarity	0.5745	NPC82963
Remote Similarity	0.5736	NPC222146
Remote Similarity	0.5736	NPC26244
Remote Similarity	0.5736	NPC8392
Remote Similarity	0.5735	NPC64586
Remote Similarity	0.5735	NPC306295
Remote Similarity	0.5735	NPC11554
Remote Similarity	0.5726	NPC473031
Remote Similarity	0.5725	NPC224527
Remote Similarity	0.5725	NPC252821

Drug Structure

NPD804 OpenBabel08201723412D 23 23 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 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 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 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 6.0000 3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.3301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 10 19 1 0 0 0 0 11 15 2 3 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 18 19 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC005450
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	151172
ChEBI
CAS Number

Drug Properties

Molecular Weight	283.10
ALogP	-0.436
MLogP	2.01
XLogP	1.855
HDA	6
HBD	3
Rotatable Bonds	9
TPSA	124.98
RO5 Violation	0