NPASS drugs

Drug Information

Drug ID:	NPD1159
Drug Name:	3,3',4',5-Tetrachlorosalicylanilide
Molecular Formula:	C13H7Cl4NO2
Canonical SMILES:	Clc1cc(Cl)c(c(c1)C(=Nc1ccc(c(c1)Cl)Cl)O)O
Standard InCHI:	InChI=1S/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)
Standard InCHIKey:	SJQBHPJLLIJASD-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1159

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	362
0.1-0.2	3167
0.2-0.3	9932
0.3-0.4	5663
0.4-0.5	10695
0.5-0.6	1019
0.6-0.7	50
0.7-0.8	2
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	0.7529	NPC232872
Intermediate Similarity	0.7059	NPC238430
Remote Similarity	0.6906	NPC295287
Remote Similarity	0.6792	NPC126637
Remote Similarity	0.6645	NPC42644
Remote Similarity	0.663	NPC471785
Remote Similarity	0.651	NPC244403
Remote Similarity	0.6448	NPC272375
Remote Similarity	0.6405	NPC317564
Remote Similarity	0.6402	NPC106688
Remote Similarity	0.64	NPC222982
Remote Similarity	0.6378	NPC474498
Remote Similarity	0.6376	NPC91452
Remote Similarity	0.637	NPC153690
Remote Similarity	0.6318	NPC140888
Remote Similarity	0.6306	NPC33402
Remote Similarity	0.6301	NPC76327
Remote Similarity	0.628	NPC166667
Remote Similarity	0.6279	NPC184161
Remote Similarity	0.625	NPC147957
Remote Similarity	0.6216	NPC255721
Remote Similarity	0.6215	NPC475983
Remote Similarity	0.6211	NPC246991
Remote Similarity	0.6197	NPC315921
Remote Similarity	0.6196	NPC139335
Remote Similarity	0.619	NPC37584
Remote Similarity	0.6174	NPC9336
Remote Similarity	0.6173	NPC313466
Remote Similarity	0.6168	NPC314113
Remote Similarity	0.6158	NPC306366
Remote Similarity	0.6154	NPC323798
Remote Similarity	0.6149	NPC146096
Remote Similarity	0.6125	NPC8058
Remote Similarity	0.6111	NPC185313
Remote Similarity	0.6102	NPC291359
Remote Similarity	0.6095	NPC131379
Remote Similarity	0.609	NPC67791
Remote Similarity	0.6087	NPC26576
Remote Similarity	0.6087	NPC197680
Remote Similarity	0.6087	NPC259098
Remote Similarity	0.6077	NPC208280
Remote Similarity	0.6074	NPC48909
Remote Similarity	0.6071	NPC322888
Remote Similarity	0.6064	NPC156059
Remote Similarity	0.6059	NPC477890
Remote Similarity	0.604	NPC24101
Remote Similarity	0.604	NPC96224
Remote Similarity	0.6037	NPC193334
Remote Similarity	0.6026	NPC227553
Remote Similarity	0.6023	NPC473874
Remote Similarity	0.6	NPC60553
Remote Similarity	0.6	NPC184437
Remote Similarity	0.5989	NPC477889
Remote Similarity	0.5988	NPC477839
Remote Similarity	0.5979	NPC55038
Remote Similarity	0.5978	NPC235628
Remote Similarity	0.5978	NPC49315
Remote Similarity	0.5967	NPC204179
Remote Similarity	0.596	NPC43411
Remote Similarity	0.5943	NPC166655
Remote Similarity	0.5935	NPC82963
Remote Similarity	0.5934	NPC19555
Remote Similarity	0.5928	NPC159589
Remote Similarity	0.5918	NPC178681
Remote Similarity	0.5909	NPC219383
Remote Similarity	0.5904	NPC76453
Remote Similarity	0.5901	NPC325013
Remote Similarity	0.5897	NPC311737
Remote Similarity	0.5897	NPC38458
Remote Similarity	0.5893	NPC316574
Remote Similarity	0.589	NPC70201
Remote Similarity	0.5882	NPC9475
Remote Similarity	0.587	NPC257354
Remote Similarity	0.587	NPC288430
Remote Similarity	0.586	NPC5932
Remote Similarity	0.586	NPC227778
Remote Similarity	0.5856	NPC289776
Remote Similarity	0.5856	NPC191863
Remote Similarity	0.5856	NPC133470
Remote Similarity	0.5849	NPC284078
Remote Similarity	0.5848	NPC470090
Remote Similarity	0.5842	NPC86678
Remote Similarity	0.5833	NPC41382
Remote Similarity	0.5828	NPC187958
Remote Similarity	0.5824	NPC181526
Remote Similarity	0.5823	NPC43275
Remote Similarity	0.5811	NPC178902
Remote Similarity	0.5811	NPC311660
Remote Similarity	0.581	NPC10730
Remote Similarity	0.581	NPC10875
Remote Similarity	0.5806	NPC118202
Remote Similarity	0.58	NPC231705
Remote Similarity	0.5789	NPC258056
Remote Similarity	0.5784	NPC269383
Remote Similarity	0.5784	NPC151030
Remote Similarity	0.5772	NPC256838
Remote Similarity	0.5767	NPC149402
Remote Similarity	0.5762	NPC44836
Remote Similarity	0.5762	NPC142297
Remote Similarity	0.5756	NPC301702
Remote Similarity	0.5753	NPC83241
Remote Similarity	0.5752	NPC474149
Remote Similarity	0.5746	NPC103250
Remote Similarity	0.5745	NPC168153
Remote Similarity	0.5742	NPC264782
Remote Similarity	0.5733	NPC211551
Remote Similarity	0.5723	NPC268572
Remote Similarity	0.5722	NPC474409
Remote Similarity	0.5707	NPC471178
Remote Similarity	0.5706	NPC235370
Remote Similarity	0.5705	NPC205652
Remote Similarity	0.5698	NPC280853
Remote Similarity	0.5696	NPC283468
Remote Similarity	0.5691	NPC95412
Remote Similarity	0.5689	NPC30390
Remote Similarity	0.5689	NPC476689
Remote Similarity	0.5689	NPC476687
Remote Similarity	0.5689	NPC476685
Remote Similarity	0.5686	NPC316052
Remote Similarity	0.5685	NPC33168
Remote Similarity	0.5684	NPC126515
Remote Similarity	0.5684	NPC472331
Remote Similarity	0.5684	NPC274002
Remote Similarity	0.5683	NPC124542
Remote Similarity	0.5683	NPC199737
Remote Similarity	0.5683	NPC471177
Remote Similarity	0.5683	NPC59779
Remote Similarity	0.5682	NPC161292
Remote Similarity	0.5682	NPC315829
Remote Similarity	0.5679	NPC471314
Remote Similarity	0.5679	NPC471315
Remote Similarity	0.5674	NPC322283
Remote Similarity	0.5669	NPC317254
Remote Similarity	0.5669	NPC37302
Remote Similarity	0.5665	NPC285016
Remote Similarity	0.5665	NPC245657
Remote Similarity	0.5661	NPC288943
Remote Similarity	0.566	NPC15350
Remote Similarity	0.566	NPC122009
Remote Similarity	0.5659	NPC56379
Remote Similarity	0.5655	NPC128062
Remote Similarity	0.5654	NPC263507
Remote Similarity	0.5654	NPC271958
Remote Similarity	0.5654	NPC45112
Remote Similarity	0.5654	NPC134413
Remote Similarity	0.5647	NPC325599
Remote Similarity	0.5646	NPC107619
Remote Similarity	0.5645	NPC44161
Remote Similarity	0.564	NPC471596
Remote Similarity	0.5638	NPC225381
Remote Similarity	0.5632	NPC283152
Remote Similarity	0.5631	NPC35042
Remote Similarity	0.5625	NPC174048
Remote Similarity	0.5615	NPC477888
Remote Similarity	0.5613	NPC163674
Remote Similarity	0.561	NPC205946
Remote Similarity	0.5607	NPC477838
Remote Similarity	0.5607	NPC477837
Remote Similarity	0.5605	NPC470550
Remote Similarity	0.56	NPC471310
Remote Similarity	0.56	NPC168393

Drug Structure

NPD1159 OpenBabel08201723592D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.5981 -0.5000 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 -1.7321 -0.0000 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 -3.4641 -2.0000 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 -2.5981 -1.5000 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 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -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 0.0000 -0.0000 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 -2.5981 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 7 18 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 13 18 2 3 0 0 0 13 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	348.92
ALogP	2.4353
MLogP	2.12
XLogP	4.592
HDA	2
HBD	2
Rotatable Bonds	8
TPSA	52.82
RO5 Violation	0