NPASS drugs

Drug Information

Drug ID:	NPD4312
Drug Name:	Deferasirox
Molecular Formula:	C21H15N3O4
Canonical SMILES:	OC(=O)c1ccc(cc1)n1nc(nc1c1ccccc1O)c1ccccc1O
Standard InCHI:	InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
Standard InCHIKey:	BOFQWVMAQOTZIW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4312

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	372
0.1-0.2	2915
0.2-0.3	9903
0.3-0.4	6471
0.4-0.5	8866
0.5-0.6	1929
0.6-0.7	416
0.7-0.8	17
0.8-0.85	1
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	0.8421	NPC62995
Intermediate Similarity	0.7557	NPC48317
Intermediate Similarity	0.7317	NPC144114
Intermediate Similarity	0.726	NPC39679
Intermediate Similarity	0.7233	NPC477891
Intermediate Similarity	0.7192	NPC208060
Intermediate Similarity	0.7188	NPC3207
Intermediate Similarity	0.7182	NPC210828
Intermediate Similarity	0.7182	NPC86834
Intermediate Similarity	0.7175	NPC250448
Intermediate Similarity	0.7162	NPC23294
Intermediate Similarity	0.7117	NPC303951
Intermediate Similarity	0.71	NPC187145
Intermediate Similarity	0.7085	NPC87413
Intermediate Similarity	0.7061	NPC174760
Intermediate Similarity	0.7044	NPC278874
Intermediate Similarity	0.7025	NPC9729
Intermediate Similarity	0.7009	NPC9894
Remote Similarity	0.6996	NPC51854
Remote Similarity	0.699	NPC303225
Remote Similarity	0.6976	NPC476686
Remote Similarity	0.6976	NPC105758
Remote Similarity	0.6976	NPC476688
Remote Similarity	0.6935	NPC74619
Remote Similarity	0.6931	NPC224632
Remote Similarity	0.693	NPC169402
Remote Similarity	0.6926	NPC220851
Remote Similarity	0.6916	NPC118228
Remote Similarity	0.6913	NPC150239
Remote Similarity	0.6906	NPC243850
Remote Similarity	0.6906	NPC4687
Remote Similarity	0.6903	NPC471603
Remote Similarity	0.69	NPC247803
Remote Similarity	0.6895	NPC63109
Remote Similarity	0.6849	NPC306376
Remote Similarity	0.6842	NPC116238
Remote Similarity	0.684	NPC285923
Remote Similarity	0.6837	NPC144381
Remote Similarity	0.683	NPC283117
Remote Similarity	0.6789	NPC276517
Remote Similarity	0.6786	NPC300156
Remote Similarity	0.6784	NPC294375
Remote Similarity	0.6778	NPC208898
Remote Similarity	0.6776	NPC194040
Remote Similarity	0.6773	NPC472284
Remote Similarity	0.677	NPC325297
Remote Similarity	0.6766	NPC2497
Remote Similarity	0.6765	NPC132329
Remote Similarity	0.6753	NPC184408
Remote Similarity	0.6752	NPC130570
Remote Similarity	0.6752	NPC51388
Remote Similarity	0.6751	NPC116622
Remote Similarity	0.6749	NPC295452
Remote Similarity	0.6749	NPC171393
Remote Similarity	0.6729	NPC241025
Remote Similarity	0.6713	NPC472289
Remote Similarity	0.6713	NPC230805
Remote Similarity	0.6699	NPC474409
Remote Similarity	0.6698	NPC160381
Remote Similarity	0.6696	NPC134848
Remote Similarity	0.6683	NPC164664
Remote Similarity	0.6681	NPC321428
Remote Similarity	0.6681	NPC249583
Remote Similarity	0.6681	NPC310211
Remote Similarity	0.6681	NPC308137
Remote Similarity	0.668	NPC473187
Remote Similarity	0.6667	NPC280714
Remote Similarity	0.6667	NPC280799
Remote Similarity	0.6667	NPC206186
Remote Similarity	0.6667	NPC330009
Remote Similarity	0.6653	NPC474701
Remote Similarity	0.6651	NPC256268
Remote Similarity	0.6651	NPC94943
Remote Similarity	0.6639	NPC315822
Remote Similarity	0.6638	NPC293151
Remote Similarity	0.6636	NPC212535
Remote Similarity	0.6624	NPC276657
Remote Similarity	0.6623	NPC237740
Remote Similarity	0.6622	NPC317572
Remote Similarity	0.662	NPC150308
Remote Similarity	0.6609	NPC264285
Remote Similarity	0.6608	NPC270918
Remote Similarity	0.6606	NPC472193
Remote Similarity	0.6606	NPC83111
Remote Similarity	0.6605	NPC190007
Remote Similarity	0.6605	NPC203635
Remote Similarity	0.6604	NPC219848
Remote Similarity	0.6596	NPC198503
Remote Similarity	0.6595	NPC469928
Remote Similarity	0.6594	NPC309845
Remote Similarity	0.6591	NPC230403
Remote Similarity	0.6584	NPC6786
Remote Similarity	0.6582	NPC179287
Remote Similarity	0.658	NPC39500
Remote Similarity	0.6577	NPC141454
Remote Similarity	0.6569	NPC274640
Remote Similarity	0.6564	NPC45190
Remote Similarity	0.6564	NPC472287
Remote Similarity	0.6564	NPC472286
Remote Similarity	0.6562	NPC213308
Remote Similarity	0.656	NPC183805
Remote Similarity	0.6558	NPC243058
Remote Similarity	0.6553	NPC322644
Remote Similarity	0.6552	NPC77101
Remote Similarity	0.6549	NPC476098
Remote Similarity	0.6549	NPC165599
Remote Similarity	0.6547	NPC474916
Remote Similarity	0.6538	NPC46561
Remote Similarity	0.6535	NPC244741
Remote Similarity	0.6535	NPC53344
Remote Similarity	0.6533	NPC471944
Remote Similarity	0.6525	NPC473317
Remote Similarity	0.6524	NPC148183
Remote Similarity	0.6524	NPC322064
Remote Similarity	0.6524	NPC152768
Remote Similarity	0.652	NPC314648
Remote Similarity	0.6513	NPC471615
Remote Similarity	0.6506	NPC218388
Remote Similarity	0.6502	NPC90229
Remote Similarity	0.65	NPC471762
Remote Similarity	0.6498	NPC16352
Remote Similarity	0.6492	NPC160898
Remote Similarity	0.6476	NPC200836
Remote Similarity	0.6473	NPC102008
Remote Similarity	0.6468	NPC90415
Remote Similarity	0.6466	NPC178858
Remote Similarity	0.6453	NPC74969
Remote Similarity	0.6449	NPC15801
Remote Similarity	0.6446	NPC119006
Remote Similarity	0.6444	NPC125597
Remote Similarity	0.6441	NPC45850
Remote Similarity	0.6432	NPC66777
Remote Similarity	0.6432	NPC57398
Remote Similarity	0.6429	NPC153042
Remote Similarity	0.6429	NPC70956
Remote Similarity	0.6429	NPC243834
Remote Similarity	0.6429	NPC144452
Remote Similarity	0.6426	NPC246658
Remote Similarity	0.6426	NPC27041
Remote Similarity	0.6422	NPC220337
Remote Similarity	0.6422	NPC295158
Remote Similarity	0.6422	NPC82370
Remote Similarity	0.6419	NPC313345
Remote Similarity	0.6419	NPC315638
Remote Similarity	0.6419	NPC314855
Remote Similarity	0.6419	NPC313796
Remote Similarity	0.6419	NPC88363
Remote Similarity	0.6416	NPC45459
Remote Similarity	0.6416	NPC315491
Remote Similarity	0.6409	NPC246700
Remote Similarity	0.6402	NPC84347
Remote Similarity	0.64	NPC469734
Remote Similarity	0.6391	NPC315545
Remote Similarity	0.6391	NPC183777
Remote Similarity	0.6391	NPC314297
Remote Similarity	0.639	NPC157931
Remote Similarity	0.6384	NPC242209
Remote Similarity	0.6382	NPC285343
Remote Similarity	0.6381	NPC89549
Remote Similarity	0.6379	NPC124086
Remote Similarity	0.6377	NPC116573
Remote Similarity	0.6371	NPC208084
Remote Similarity	0.6371	NPC475844
Remote Similarity	0.6368	NPC473821
Remote Similarity	0.6368	NPC89508
Remote Similarity	0.6368	NPC31700
Remote Similarity	0.6364	NPC254762
Remote Similarity	0.636	NPC475085
Remote Similarity	0.636	NPC291535
Remote Similarity	0.636	NPC475112
Remote Similarity	0.6356	NPC312645
Remote Similarity	0.6352	NPC242923
Remote Similarity	0.6352	NPC187501
Remote Similarity	0.635	NPC60553
Remote Similarity	0.6347	NPC476341
Remote Similarity	0.6345	NPC128115
Remote Similarity	0.6343	NPC72980
Remote Similarity	0.6341	NPC35042
Remote Similarity	0.6339	NPC93390
Remote Similarity	0.6339	NPC146724
Remote Similarity	0.6335	NPC221873
Remote Similarity	0.6333	NPC314633
Remote Similarity	0.6332	NPC53144
Remote Similarity	0.6329	NPC477889
Remote Similarity	0.6325	NPC12344
Remote Similarity	0.632	NPC88008
Remote Similarity	0.6318	NPC121069
Remote Similarity	0.6313	NPC271792
Remote Similarity	0.6313	NPC478032
Remote Similarity	0.6311	NPC474688
Remote Similarity	0.6309	NPC314834
Remote Similarity	0.6307	NPC97746
Remote Similarity	0.6303	NPC74360
Remote Similarity	0.6301	NPC320394
Remote Similarity	0.6301	NPC207851
Remote Similarity	0.6293	NPC470931
Remote Similarity	0.629	NPC238242
Remote Similarity	0.629	NPC473815
Remote Similarity	0.6286	NPC207686
Remote Similarity	0.6286	NPC199737

Drug Structure

NPD4312 OpenBabel08211705262D 31 34 0 0 0 0 0 0 0 0999 V2000 3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 1.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2257 -2.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 -1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 -1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 -2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6269 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 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 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 3.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 2.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -4.4632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 -3.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 4.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 3.6067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 -4.3587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 18 2 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 21 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 27 1 0 0 0 0 21 28 2 0 0 0 0 23 24 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB01609
ChEMBL	CHEMBL550348
IUPHAR/BPS
PharmaGKB	PA164760843
KEGG Drug	D03669
PubChem CID
ChEBI	49005
CAS Number	201530-41-8

Drug Properties

Molecular Weight	373.11
ALogP	-1.1472
MLogP	3
XLogP	4.564
HDA	5
HBD	3
Rotatable Bonds	7
TPSA	107.95
RO5 Violation	0