NPASS drugs

Drug Information

Drug ID:	NPD1980
Drug Name:	Hydroxystilbamidine Isethionate
Molecular Formula:	C16H16N4O.2C2H6O4S
Canonical SMILES:	NC(=N)c1ccc(cc1)C=Cc1ccc(cc1O)C(=N)N.OCCS(=O)(=O)O.OCCS(=O)(=O)O
Standard InCHI:	InChI=1S/C16H16N4O.2C2H6O4S/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21;23-1-2-7(4,5)6/h1-9,21H,(H3,17,18)(H3,19,20);23H,1-2H2,(H,4,5,6)
Standard InCHIKey:	XVTQTNAKZYLTNZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD1980

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	179
0.1-0.2	1320
0.2-0.3	6537
0.3-0.4	6412
0.4-0.5	7714
0.5-0.6	7398
0.6-0.7	1230
0.7-0.8	100
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	0.7603	NPC153690
Intermediate Similarity	0.7586	NPC315921
Intermediate Similarity	0.7541	NPC172046
Intermediate Similarity	0.7479	NPC68055
Intermediate Similarity	0.7478	NPC76938
Intermediate Similarity	0.7459	NPC96224
Intermediate Similarity	0.7459	NPC24101
Intermediate Similarity	0.7456	NPC231150
Intermediate Similarity	0.7414	NPC32714
Intermediate Similarity	0.7405	NPC471315
Intermediate Similarity	0.7405	NPC471314
Intermediate Similarity	0.7388	NPC477839
Intermediate Similarity	0.7364	NPC268572
Intermediate Similarity	0.7344	NPC283468
Intermediate Similarity	0.7311	NPC29601
Intermediate Similarity	0.7288	NPC6597
Intermediate Similarity	0.7288	NPC107619
Intermediate Similarity	0.7288	NPC79241
Intermediate Similarity	0.7288	NPC156313
Intermediate Similarity	0.7287	NPC122009
Intermediate Similarity	0.7266	NPC82963
Intermediate Similarity	0.7258	NPC19808
Intermediate Similarity	0.7258	NPC33728
Intermediate Similarity	0.7252	NPC284078
Intermediate Similarity	0.725	NPC252105
Intermediate Similarity	0.725	NPC80800
Intermediate Similarity	0.7227	NPC33675
Intermediate Similarity	0.7227	NPC299762
Intermediate Similarity	0.7217	NPC192
Intermediate Similarity	0.7213	NPC117115
Intermediate Similarity	0.7209	NPC311737
Intermediate Similarity	0.7209	NPC38458
Intermediate Similarity	0.7203	NPC259512
Intermediate Similarity	0.7203	NPC312132
Intermediate Similarity	0.7177	NPC174981
Intermediate Similarity	0.7176	NPC471308
Intermediate Similarity	0.7176	NPC17388
Intermediate Similarity	0.7176	NPC289330
Intermediate Similarity	0.7176	NPC53596
Intermediate Similarity	0.7176	NPC160120
Intermediate Similarity	0.7167	NPC72729
Intermediate Similarity	0.7167	NPC294741
Intermediate Similarity	0.7154	NPC231705
Intermediate Similarity	0.7143	NPC224527
Intermediate Similarity	0.7143	NPC475078
Intermediate Similarity	0.7143	NPC152097
Intermediate Similarity	0.7131	NPC238696
Intermediate Similarity	0.7122	NPC267237
Intermediate Similarity	0.712	NPC258056
Intermediate Similarity	0.712	NPC71266
Intermediate Similarity	0.712	NPC58865
Intermediate Similarity	0.7119	NPC274678
Intermediate Similarity	0.7111	NPC318965
Intermediate Similarity	0.7107	NPC477685
Intermediate Similarity	0.7107	NPC12221
Intermediate Similarity	0.7099	NPC283760
Intermediate Similarity	0.7099	NPC43275
Intermediate Similarity	0.7097	NPC151477
Intermediate Similarity	0.7097	NPC142297
Intermediate Similarity	0.7094	NPC271440
Intermediate Similarity	0.7094	NPC210497
Intermediate Similarity	0.7094	NPC94139
Intermediate Similarity	0.7094	NPC147284
Intermediate Similarity	0.7094	NPC162314
Intermediate Similarity	0.7094	NPC306884
Intermediate Similarity	0.7094	NPC3358
Intermediate Similarity	0.7087	NPC166995
Intermediate Similarity	0.7087	NPC46940
Intermediate Similarity	0.7083	NPC260775
Intermediate Similarity	0.7083	NPC125732
Intermediate Similarity	0.708	NPC271808
Intermediate Similarity	0.7073	NPC47284
Intermediate Similarity	0.7063	NPC474149
Intermediate Similarity	0.7059	NPC33168
Intermediate Similarity	0.7054	NPC222982
Intermediate Similarity	0.7054	NPC317254
Intermediate Similarity	0.7049	NPC168393
Intermediate Similarity	0.7049	NPC168829
Intermediate Similarity	0.7049	NPC235762
Intermediate Similarity	0.7049	NPC471228
Intermediate Similarity	0.7049	NPC233827
Intermediate Similarity	0.7043	NPC27974
Intermediate Similarity	0.7034	NPC245187
Intermediate Similarity	0.7034	NPC151715
Intermediate Similarity	0.7034	NPC128062
Intermediate Similarity	0.7031	NPC261343
Intermediate Similarity	0.7031	NPC715
Intermediate Similarity	0.7031	NPC117846
Intermediate Similarity	0.7025	NPC174911
Intermediate Similarity	0.7025	NPC129373
Intermediate Similarity	0.7025	NPC12931
Intermediate Similarity	0.7025	NPC48730
Intermediate Similarity	0.7025	NPC130756
Intermediate Similarity	0.7025	NPC248396
Intermediate Similarity	0.7025	NPC70677
Intermediate Similarity	0.7018	NPC155393
Intermediate Similarity	0.7016	NPC53740
Intermediate Similarity	0.7008	NPC163674
Intermediate Similarity	0.7008	NPC95716
Intermediate Similarity	0.7	NPC32674
Remote Similarity	0.6992	NPC475225
Remote Similarity	0.6992	NPC241891
Remote Similarity	0.6992	NPC323810
Remote Similarity	0.6992	NPC288411
Remote Similarity	0.6992	NPC102216
Remote Similarity	0.6984	NPC314187
Remote Similarity	0.6977	NPC118202
Remote Similarity	0.6977	NPC195922
Remote Similarity	0.6975	NPC26244
Remote Similarity	0.696	NPC204901
Remote Similarity	0.696	NPC158253
Remote Similarity	0.696	NPC232523
Remote Similarity	0.696	NPC320439
Remote Similarity	0.696	NPC474352
Remote Similarity	0.6957	NPC407
Remote Similarity	0.6957	NPC307235
Remote Similarity	0.6953	NPC146422
Remote Similarity	0.6953	NPC250323
Remote Similarity	0.6949	NPC29373
Remote Similarity	0.6935	NPC292452
Remote Similarity	0.6935	NPC134829
Remote Similarity	0.6935	NPC138942
Remote Similarity	0.6935	NPC37802
Remote Similarity	0.693	NPC286904
Remote Similarity	0.693	NPC150837
Remote Similarity	0.6929	NPC132720
Remote Similarity	0.6923	NPC214988
Remote Similarity	0.6923	NPC84999
Remote Similarity	0.6923	NPC246760
Remote Similarity	0.6917	NPC292730
Remote Similarity	0.6917	NPC82664
Remote Similarity	0.6917	NPC216520
Remote Similarity	0.6917	NPC132271
Remote Similarity	0.6917	NPC473388
Remote Similarity	0.6911	NPC178902
Remote Similarity	0.6911	NPC108497
Remote Similarity	0.6905	NPC11554
Remote Similarity	0.6899	NPC23804
Remote Similarity	0.6899	NPC322239
Remote Similarity	0.6891	NPC152415
Remote Similarity	0.688	NPC271274
Remote Similarity	0.688	NPC201662
Remote Similarity	0.688	NPC155072
Remote Similarity	0.688	NPC54765
Remote Similarity	0.688	NPC470700
Remote Similarity	0.688	NPC39664
Remote Similarity	0.688	NPC21594
Remote Similarity	0.688	NPC310456
Remote Similarity	0.688	NPC99836
Remote Similarity	0.688	NPC302681
Remote Similarity	0.688	NPC118286
Remote Similarity	0.688	NPC67250
Remote Similarity	0.688	NPC109691
Remote Similarity	0.688	NPC12640
Remote Similarity	0.688	NPC39097
Remote Similarity	0.6875	NPC151537
Remote Similarity	0.6875	NPC225679
Remote Similarity	0.6875	NPC470770
Remote Similarity	0.6875	NPC77772
Remote Similarity	0.6875	NPC260323
Remote Similarity	0.6875	NPC476632
Remote Similarity	0.6875	NPC266937
Remote Similarity	0.6875	NPC165770
Remote Similarity	0.6875	NPC227553
Remote Similarity	0.6875	NPC176279
Remote Similarity	0.6875	NPC4493
Remote Similarity	0.6864	NPC45040
Remote Similarity	0.686	NPC225464
Remote Similarity	0.686	NPC291789
Remote Similarity	0.6857	NPC326966
Remote Similarity	0.6855	NPC218879
Remote Similarity	0.6855	NPC227458
Remote Similarity	0.6855	NPC244513
Remote Similarity	0.6853	NPC126637
Remote Similarity	0.685	NPC299568
Remote Similarity	0.685	NPC316052
Remote Similarity	0.685	NPC186385
Remote Similarity	0.6846	NPC142599
Remote Similarity	0.6838	NPC177420
Remote Similarity	0.6838	NPC280347
Remote Similarity	0.6835	NPC471306
Remote Similarity	0.6835	NPC471321
Remote Similarity	0.6835	NPC325651
Remote Similarity	0.6829	NPC51015
Remote Similarity	0.6829	NPC100340
Remote Similarity	0.6829	NPC143659
Remote Similarity	0.6828	NPC477838
Remote Similarity	0.6828	NPC477837
Remote Similarity	0.6828	NPC168861
Remote Similarity	0.6825	NPC66834
Remote Similarity	0.6825	NPC54844
Remote Similarity	0.6822	NPC177962
Remote Similarity	0.6822	NPC43525
Remote Similarity	0.6822	NPC62867
Remote Similarity	0.6818	NPC470760
Remote Similarity	0.6818	NPC299180
Remote Similarity	0.6814	NPC146703
Remote Similarity	0.6809	NPC130595
Remote Similarity	0.6809	NPC93882
Remote Similarity	0.6807	NPC55903

Drug Structure

NPD1980 OpenBabel08211701392D 46 45 0 0 0 0 0 0 0 0999 V2000 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7583 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2583 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7583 -1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7583 -3.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7583 -2.2321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -9.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -11.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -10.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7583 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8923 -0.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -9.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 3 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 10 2 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 28 1 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 35 1 0 0 0 0 31 45 1 0 0 0 0 32 35 1 0 0 0 0 32 46 1 0 0 0 0 33 35 2 0 0 0 0 34 35 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000850
DrugBank	DB01040
ChEMBL	CHEMBL1200847
IUPHAR/BPS
PharmaGKB	PA164745514
KEGG Drug
PubChem CID
ChEBI
CAS Number	533-22-2

Drug Properties

Molecular Weight	280.13
ALogP	-0.9457
MLogP	2.67
XLogP	4.037
HDA	4
HBD	5
Rotatable Bonds	7
TPSA	119.97
RO5 Violation	0