NPASS drugs

Drug Information

Drug ID:	NPD1569
Drug Name:	Oxfendazole
Molecular Formula:	C15H13N3O3S
Canonical SMILES:	COC(=Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1)O
Standard InCHI:	InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
Standard InCHIKey:	BEZZFPOZAYTVHN-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1569

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	572
0.1-0.2	11949
0.2-0.3	13627
0.3-0.4	2300
0.4-0.5	1641
0.5-0.6	764
0.6-0.7	31
0.7-0.8	3
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	2

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
High Similarity	0.9684	NPC314557
High Similarity	0.9563	NPC315715
High Similarity	0.859	NPC42483
Intermediate Similarity	0.7862	NPC216159
Intermediate Similarity	0.7605	NPC114209
Intermediate Similarity	0.7128	NPC469308
Remote Similarity	0.6966	NPC300238
Remote Similarity	0.6872	NPC474791
Remote Similarity	0.6611	NPC120070
Remote Similarity	0.648	NPC282531
Remote Similarity	0.6477	NPC320863
Remote Similarity	0.6467	NPC75999
Remote Similarity	0.6335	NPC317054
Remote Similarity	0.6335	NPC143156
Remote Similarity	0.6272	NPC151779
Remote Similarity	0.6244	NPC476341
Remote Similarity	0.6236	NPC88121
Remote Similarity	0.6222	NPC204141
Remote Similarity	0.6213	NPC273714
Remote Similarity	0.6203	NPC470204
Remote Similarity	0.618	NPC284635
Remote Similarity	0.618	NPC115611
Remote Similarity	0.6175	NPC148592
Remote Similarity	0.617	NPC470203
Remote Similarity	0.6157	NPC316756
Remote Similarity	0.6108	NPC161108
Remote Similarity	0.6102	NPC125746
Remote Similarity	0.6082	NPC250361
Remote Similarity	0.6069	NPC473587
Remote Similarity	0.6054	NPC216713
Remote Similarity	0.6036	NPC41174
Remote Similarity	0.6034	NPC475428
Remote Similarity	0.6032	NPC122141
Remote Similarity	0.6012	NPC473762
Remote Similarity	0.6011	NPC316910
Remote Similarity	0.6	NPC179365
Remote Similarity	0.6	NPC475450
Remote Similarity	0.5989	NPC242556
Remote Similarity	0.5989	NPC198988
Remote Similarity	0.5989	NPC476219
Remote Similarity	0.5989	NPC476297
Remote Similarity	0.5978	NPC471957
Remote Similarity	0.5978	NPC201380
Remote Similarity	0.5978	NPC179787
Remote Similarity	0.5955	NPC325252
Remote Similarity	0.5946	NPC321911
Remote Similarity	0.5943	NPC22079
Remote Similarity	0.5942	NPC272483
Remote Similarity	0.5938	NPC187145
Remote Similarity	0.593	NPC69277
Remote Similarity	0.5926	NPC471603
Remote Similarity	0.5924	NPC63545
Remote Similarity	0.5916	NPC253687
Remote Similarity	0.5907	NPC49217
Remote Similarity	0.5905	NPC39092
Remote Similarity	0.5904	NPC471458
Remote Similarity	0.59	NPC471609
Remote Similarity	0.5899	NPC282247
Remote Similarity	0.5892	NPC469811
Remote Similarity	0.5888	NPC71238
Remote Similarity	0.5888	NPC116555
Remote Similarity	0.5876	NPC473930
Remote Similarity	0.587	NPC470440
Remote Similarity	0.586	NPC124005
Remote Similarity	0.586	NPC37548
Remote Similarity	0.5851	NPC325903
Remote Similarity	0.5847	NPC190296
Remote Similarity	0.5846	NPC474168
Remote Similarity	0.5842	NPC236711
Remote Similarity	0.5842	NPC299594
Remote Similarity	0.5838	NPC143872
Remote Similarity	0.5833	NPC317642
Remote Similarity	0.5833	NPC225018
Remote Similarity	0.5829	NPC287895
Remote Similarity	0.582	NPC470507
Remote Similarity	0.5806	NPC54981
Remote Similarity	0.5803	NPC247987
Remote Similarity	0.5803	NPC8104
Remote Similarity	0.58	NPC88110
Remote Similarity	0.5798	NPC470823
Remote Similarity	0.5798	NPC469975
Remote Similarity	0.5792	NPC197068
Remote Similarity	0.5784	NPC314372
Remote Similarity	0.5781	NPC473320
Remote Similarity	0.5779	NPC240088
Remote Similarity	0.5779	NPC248454
Remote Similarity	0.5779	NPC473380
Remote Similarity	0.5778	NPC218268
Remote Similarity	0.5775	NPC288445
Remote Similarity	0.5771	NPC307191
Remote Similarity	0.5771	NPC47596
Remote Similarity	0.5769	NPC88097
Remote Similarity	0.5751	NPC224632
Remote Similarity	0.575	NPC265710
Remote Similarity	0.5747	NPC267811
Remote Similarity	0.5743	NPC163055
Remote Similarity	0.5741	NPC66699
Remote Similarity	0.5737	NPC38736
Remote Similarity	0.5722	NPC271734
Remote Similarity	0.5721	NPC164228
Remote Similarity	0.5721	NPC16659
Remote Similarity	0.5714	NPC278874
Remote Similarity	0.5707	NPC285469
Remote Similarity	0.5707	NPC184476
Remote Similarity	0.5707	NPC208060
Remote Similarity	0.5699	NPC159856
Remote Similarity	0.5693	NPC477891
Remote Similarity	0.5693	NPC314394
Remote Similarity	0.5691	NPC187951
Remote Similarity	0.5684	NPC200214
Remote Similarity	0.5684	NPC232798
Remote Similarity	0.5683	NPC312092
Remote Similarity	0.5679	NPC24060
Remote Similarity	0.5676	NPC173344
Remote Similarity	0.5668	NPC129042
Remote Similarity	0.5663	NPC470509
Remote Similarity	0.5662	NPC124636
Remote Similarity	0.5661	NPC24678
Remote Similarity	0.5661	NPC105818
Remote Similarity	0.5659	NPC84911
Remote Similarity	0.5657	NPC476686
Remote Similarity	0.5657	NPC105758
Remote Similarity	0.5657	NPC476688
Remote Similarity	0.5652	NPC59084
Remote Similarity	0.5652	NPC2949
Remote Similarity	0.565	NPC149014
Remote Similarity	0.565	NPC151635
Remote Similarity	0.5648	NPC92796
Remote Similarity	0.5648	NPC135141
Remote Similarity	0.5641	NPC311276
Remote Similarity	0.5641	NPC317105
Remote Similarity	0.5637	NPC108011
Remote Similarity	0.5636	NPC193370
Remote Similarity	0.5628	NPC8590
Remote Similarity	0.5625	NPC476140
Remote Similarity	0.5622	NPC63157
Remote Similarity	0.5622	NPC175916
Remote Similarity	0.5622	NPC473868
Remote Similarity	0.5619	NPC294693
Remote Similarity	0.5616	NPC144114
Remote Similarity	0.561	NPC49051
Remote Similarity	0.5609	NPC69843
Remote Similarity	0.5606	NPC91895
Remote Similarity	0.5604	NPC29886
Remote Similarity	0.5604	NPC96102
Remote Similarity	0.5604	NPC261195
Remote Similarity	0.5602	NPC25008
Remote Similarity	0.5602	NPC469763
Remote Similarity	0.5602	NPC469786
Remote Similarity	0.5602	NPC469760
Remote Similarity	0.5602	NPC469765
Remote Similarity	0.5602	NPC73952
Remote Similarity	0.5602	NPC259644
Remote Similarity	0.56	NPC77022

Drug Structure

NPD1569 OpenBabel08211701082D 24 26 0 0 0 0 0 0 0 0999 V2000 -3.9945 -1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 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 -1.4945 -0.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 -0.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 3.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 -1.8366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 2.9781 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9945 -0.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 10 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 22 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 2 3 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 20 22 2 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	315.07
ALogP	-0.3701
MLogP	2.34
XLogP	3.019
HDA	6
HBD	2
Rotatable Bonds	6
TPSA	106.78
RO5 Violation	0