NPASS drugs

Drug Information

Drug ID:	NPD1842
Drug Name:	Ataluren
Molecular Formula:	C15H9FN2O3
Canonical SMILES:	Fc1ccccc1c1onc(n1)c1cccc(c1)C(=O)O
Standard InCHI:	InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)
Standard InCHIKey:	OOUGLTULBSNHNF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1842

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	320
0.1-0.2	2587
0.2-0.3	9825
0.3-0.4	7262
0.4-0.5	8927
0.5-0.6	1799
0.6-0.7	167
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	0.7116	NPC48317
Intermediate Similarity	0.711	NPC471615
Intermediate Similarity	0.7056	NPC62995
Remote Similarity	0.6919	NPC243850
Remote Similarity	0.6818	NPC164340
Remote Similarity	0.6756	NPC116622
Remote Similarity	0.6751	NPC303225
Remote Similarity	0.6701	NPC208060
Remote Similarity	0.6683	NPC285923
Remote Similarity	0.6667	NPC477891
Remote Similarity	0.6651	NPC39679
Remote Similarity	0.6638	NPC208898
Remote Similarity	0.6634	NPC44354
Remote Similarity	0.6633	NPC278874
Remote Similarity	0.6584	NPC144114
Remote Similarity	0.6566	NPC105758
Remote Similarity	0.6566	NPC476686
Remote Similarity	0.6566	NPC476688
Remote Similarity	0.656	NPC87413
Remote Similarity	0.6555	NPC146724
Remote Similarity	0.654	NPC9729
Remote Similarity	0.6537	NPC194040
Remote Similarity	0.6537	NPC160381
Remote Similarity	0.6535	NPC271792
Remote Similarity	0.653	NPC471603
Remote Similarity	0.6513	NPC224632
Remote Similarity	0.6513	NPC51854
Remote Similarity	0.6489	NPC220851
Remote Similarity	0.6471	NPC118228
Remote Similarity	0.6462	NPC322644
Remote Similarity	0.6449	NPC471944
Remote Similarity	0.6442	NPC83111
Remote Similarity	0.6441	NPC3207
Remote Similarity	0.6422	NPC210828
Remote Similarity	0.6422	NPC86834
Remote Similarity	0.6419	NPC315822
Remote Similarity	0.6415	NPC141454
Remote Similarity	0.6406	NPC300156
Remote Similarity	0.6384	NPC184408
Remote Similarity	0.6376	NPC283117
Remote Similarity	0.6376	NPC270918
Remote Similarity	0.6376	NPC4687
Remote Similarity	0.6364	NPC303951
Remote Similarity	0.6355	NPC219848
Remote Similarity	0.6346	NPC206186
Remote Similarity	0.6346	NPC254762
Remote Similarity	0.6335	NPC9894
Remote Similarity	0.6335	NPC23294
Remote Similarity	0.6335	NPC294375
Remote Similarity	0.6329	NPC241025
Remote Similarity	0.6327	NPC174760
Remote Similarity	0.6324	NPC256268
Remote Similarity	0.6321	NPC276517
Remote Similarity	0.6316	NPC472289
Remote Similarity	0.6316	NPC183805
Remote Similarity	0.6305	NPC84347
Remote Similarity	0.6298	NPC150308
Remote Similarity	0.6278	NPC207866
Remote Similarity	0.6269	NPC164664
Remote Similarity	0.6269	NPC264400
Remote Similarity	0.6268	NPC473815
Remote Similarity	0.6267	NPC57398
Remote Similarity	0.6267	NPC246658
Remote Similarity	0.6262	NPC90229
Remote Similarity	0.626	NPC74619
Remote Similarity	0.6245	NPC51388
Remote Similarity	0.6239	NPC165599
Remote Similarity	0.6238	NPC221873
Remote Similarity	0.6238	NPC230805
Remote Similarity	0.6233	NPC306376
Remote Similarity	0.6233	NPC474916
Remote Similarity	0.6232	NPC243058
Remote Similarity	0.6227	NPC321428
Remote Similarity	0.6226	NPC471448
Remote Similarity	0.622	NPC63109
Remote Similarity	0.6216	NPC309845
Remote Similarity	0.6216	NPC124086
Remote Similarity	0.6209	NPC144381
Remote Similarity	0.6205	NPC39500
Remote Similarity	0.6204	NPC280714
Remote Similarity	0.6202	NPC203635
Remote Similarity	0.6202	NPC207851
Remote Similarity	0.6197	NPC230403
Remote Similarity	0.6197	NPC45850
Remote Similarity	0.6192	NPC171393
Remote Similarity	0.6192	NPC295452
Remote Similarity	0.6182	NPC45190
Remote Similarity	0.6182	NPC175602
Remote Similarity	0.6181	NPC88970
Remote Similarity	0.6178	NPC116238
Remote Similarity	0.6176	NPC475594
Remote Similarity	0.6174	NPC130570
Remote Similarity	0.6172	NPC282103
Remote Similarity	0.6167	NPC247803
Remote Similarity	0.6165	NPC474041
Remote Similarity	0.6164	NPC157931
Remote Similarity	0.6162	NPC113812
Remote Similarity	0.6157	NPC102008
Remote Similarity	0.6157	NPC472284
Remote Similarity	0.6157	NPC121069
Remote Similarity	0.6154	NPC249583
Remote Similarity	0.6154	NPC244741
Remote Similarity	0.615	NPC322064
Remote Similarity	0.615	NPC56170
Remote Similarity	0.6146	NPC475607
Remote Similarity	0.6143	NPC90415
Remote Similarity	0.6143	NPC85273
Remote Similarity	0.6137	NPC471762
Remote Similarity	0.6133	NPC282247
Remote Similarity	0.6127	NPC191310
Remote Similarity	0.6123	NPC169402
Remote Similarity	0.6123	NPC293151
Remote Similarity	0.6119	NPC471130
Remote Similarity	0.6117	NPC474081
Remote Similarity	0.6114	NPC278434
Remote Similarity	0.6114	NPC150239
Remote Similarity	0.6109	NPC471191
Remote Similarity	0.6106	NPC239763
Remote Similarity	0.6106	NPC190401
Remote Similarity	0.6101	NPC45459
Remote Similarity	0.6101	NPC213308
Remote Similarity	0.6101	NPC315491
Remote Similarity	0.6099	NPC61038
Remote Similarity	0.6095	NPC295158
Remote Similarity	0.6094	NPC187145
Remote Similarity	0.6091	NPC476098
Remote Similarity	0.6091	NPC134848
Remote Similarity	0.6089	NPC41717
Remote Similarity	0.6087	NPC473317
Remote Similarity	0.6087	NPC475761
Remote Similarity	0.6085	NPC474701
Remote Similarity	0.6068	NPC66777
Remote Similarity	0.6068	NPC274640
Remote Similarity	0.6062	NPC167400
Remote Similarity	0.6062	NPC250448
Remote Similarity	0.6062	NPC31700
Remote Similarity	0.6053	NPC85443
Remote Similarity	0.6053	NPC303384
Remote Similarity	0.6053	NPC3214
Remote Similarity	0.6053	NPC268393
Remote Similarity	0.6053	NPC191088
Remote Similarity	0.6053	NPC298840
Remote Similarity	0.6053	NPC13599
Remote Similarity	0.6047	NPC473821
Remote Similarity	0.6044	NPC242923
Remote Similarity	0.6044	NPC82370
Remote Similarity	0.6043	NPC276657
Remote Similarity	0.6034	NPC314633
Remote Similarity	0.6034	NPC220852
Remote Similarity	0.6027	NPC325297
Remote Similarity	0.6026	NPC323244
Remote Similarity	0.6026	NPC264285
Remote Similarity	0.6019	NPC93390
Remote Similarity	0.6019	NPC280638
Remote Similarity	0.6019	NPC476341
Remote Similarity	0.6018	NPC110182
Remote Similarity	0.6018	NPC310211
Remote Similarity	0.6018	NPC317572
Remote Similarity	0.6018	NPC308137
Remote Similarity	0.6017	NPC280799
Remote Similarity	0.601	NPC67659
Remote Similarity	0.601	NPC88363
Remote Similarity	0.6009	NPC179287
Remote Similarity	0.6009	NPC131887
Remote Similarity	0.6009	NPC18890
Remote Similarity	0.6009	NPC53344
Remote Similarity	0.6009	NPC125597
Remote Similarity	0.6009	NPC469928
Remote Similarity	0.6009	NPC330009
Remote Similarity	0.6	NPC269270
Remote Similarity	0.5992	NPC132329
Remote Similarity	0.5991	NPC314648
Remote Similarity	0.5991	NPC144452
Remote Similarity	0.5991	NPC89508
Remote Similarity	0.599	NPC60553
Remote Similarity	0.5981	NPC88110
Remote Similarity	0.598	NPC44161
Remote Similarity	0.5974	NPC14686
Remote Similarity	0.5973	NPC187501
Remote Similarity	0.5973	NPC72956
Remote Similarity	0.5973	NPC211813
Remote Similarity	0.5971	NPC474409
Remote Similarity	0.5964	NPC472286
Remote Similarity	0.5964	NPC472287
Remote Similarity	0.5963	NPC74153
Remote Similarity	0.5963	NPC78767
Remote Similarity	0.5963	NPC473814
Remote Similarity	0.5958	NPC285343
Remote Similarity	0.5957	NPC257851
Remote Similarity	0.5953	NPC92803
Remote Similarity	0.595	NPC116573
Remote Similarity	0.5947	NPC6865
Remote Similarity	0.5947	NPC471193
Remote Similarity	0.5947	NPC153980
Remote Similarity	0.5947	NPC471194
Remote Similarity	0.5946	NPC53144
Remote Similarity	0.5946	NPC200836
Remote Similarity	0.5945	NPC202812
Remote Similarity	0.5942	NPC139763
Remote Similarity	0.594	NPC97746

Drug Structure

NPD1842 OpenBabel08211701082D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.8366 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 -1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 -1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0605 0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 -0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6428 0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.0055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6373 0.6463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 1.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8238 2.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 17 2 0 0 0 0 14 21 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001574
DrugBank	DB05016
ChEMBL	CHEMBL256997
IUPHAR/BPS	7341
PharmaGKB
KEGG Drug	D09323
PubChem CID	11219835
ChEBI	94805
CAS Number	775304-57-9

Drug Properties

Molecular Weight	284.06
ALogP	0.0858
MLogP	2.45
XLogP	4.493
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	76.22
RO5 Violation	0