NPASS drugs

Drug Information

Drug ID:	NPD3111
Drug Name:	FBS-0701; Deferitazole
Molecular Formula:	C18H25NO7S
Canonical SMILES:	C[C@@]1(CSC(=N1)c1cccc(c1O)OCCOCCOCCOC)C(=O)O
Standard InCHI:	InChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22)/t18-/m1/s1
Standard InCHIKey:	AWHIMFSHNAAMBM-GOSISDBHSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3111

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	129
0.1-0.2	949
0.2-0.3	3714
0.3-0.4	9926
0.4-0.5	3355
0.5-0.6	8490
0.6-0.7	4236
0.7-0.8	91
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	0.7613	NPC477838
Intermediate Similarity	0.7613	NPC477837
Intermediate Similarity	0.7466	NPC86966
Intermediate Similarity	0.745	NPC280767
Intermediate Similarity	0.7403	NPC282477
Intermediate Similarity	0.7403	NPC284855
Intermediate Similarity	0.7397	NPC112823
Intermediate Similarity	0.7383	NPC60517
Intermediate Similarity	0.7383	NPC146886
Intermediate Similarity	0.7383	NPC20443
Intermediate Similarity	0.7368	NPC241354
Intermediate Similarity	0.7347	NPC204466
Intermediate Similarity	0.7333	NPC289459
Intermediate Similarity	0.7312	NPC128237
Intermediate Similarity	0.7312	NPC83790
Intermediate Similarity	0.7297	NPC70752
Intermediate Similarity	0.7296	NPC106183
Intermediate Similarity	0.7285	NPC213552
Intermediate Similarity	0.7285	NPC120225
Intermediate Similarity	0.7279	NPC202474
Intermediate Similarity	0.7267	NPC246704
Intermediate Similarity	0.7237	NPC186898
Intermediate Similarity	0.7237	NPC153990
Intermediate Similarity	0.723	NPC307253
Intermediate Similarity	0.7211	NPC37858
Intermediate Similarity	0.7208	NPC114102
Intermediate Similarity	0.719	NPC478215
Intermediate Similarity	0.7181	NPC194416
Intermediate Similarity	0.7181	NPC177291
Intermediate Similarity	0.7179	NPC474810
Intermediate Similarity	0.7162	NPC2058
Intermediate Similarity	0.7161	NPC147317
Intermediate Similarity	0.7161	NPC214869
Intermediate Similarity	0.7152	NPC41473
Intermediate Similarity	0.7152	NPC14600
Intermediate Similarity	0.7152	NPC204848
Intermediate Similarity	0.7152	NPC160607
Intermediate Similarity	0.7152	NPC312770
Intermediate Similarity	0.7143	NPC107588
Intermediate Similarity	0.7143	NPC131971
Intermediate Similarity	0.7143	NPC70744
Intermediate Similarity	0.7143	NPC212743
Intermediate Similarity	0.7143	NPC83062
Intermediate Similarity	0.7143	NPC195749
Intermediate Similarity	0.7143	NPC164706
Intermediate Similarity	0.7143	NPC52029
Intermediate Similarity	0.7143	NPC35961
Intermediate Similarity	0.7143	NPC272471
Intermediate Similarity	0.7143	NPC159916
Intermediate Similarity	0.7143	NPC137537
Intermediate Similarity	0.7134	NPC176814
Intermediate Similarity	0.7134	NPC68779
Intermediate Similarity	0.7134	NPC300776
Intermediate Similarity	0.7134	NPC264956
Intermediate Similarity	0.7134	NPC5310
Intermediate Similarity	0.7134	NPC4982
Intermediate Similarity	0.7133	NPC195873
Intermediate Similarity	0.7114	NPC324702
Intermediate Similarity	0.7107	NPC299583
Intermediate Similarity	0.7083	NPC150670
Intermediate Similarity	0.7078	NPC226661
Intermediate Similarity	0.7078	NPC110313
Intermediate Similarity	0.7078	NPC155838
Intermediate Similarity	0.707	NPC475468
Intermediate Similarity	0.707	NPC473463
Intermediate Similarity	0.7055	NPC313414
Intermediate Similarity	0.7051	NPC93882
Intermediate Similarity	0.7051	NPC470392
Intermediate Similarity	0.7051	NPC130595
Intermediate Similarity	0.7051	NPC142530
Intermediate Similarity	0.7044	NPC90431
Intermediate Similarity	0.7044	NPC321285
Intermediate Similarity	0.7037	NPC469564
Intermediate Similarity	0.7027	NPC124916
Intermediate Similarity	0.7025	NPC473054
Intermediate Similarity	0.7025	NPC67247
Intermediate Similarity	0.7025	NPC471110
Intermediate Similarity	0.7025	NPC92830
Intermediate Similarity	0.7019	NPC66518
Intermediate Similarity	0.7013	NPC191302
Intermediate Similarity	0.7013	NPC99798
Intermediate Similarity	0.7013	NPC157740
Intermediate Similarity	0.7013	NPC251571
Intermediate Similarity	0.7012	NPC163898
Intermediate Similarity	0.7006	NPC285078
Intermediate Similarity	0.7006	NPC6854
Intermediate Similarity	0.7006	NPC313737
Intermediate Similarity	0.7	NPC281780
Intermediate Similarity	0.7	NPC126206
Intermediate Similarity	0.7	NPC183262
Intermediate Similarity	0.7	NPC158949
Remote Similarity	0.6993	NPC182147
Remote Similarity	0.6993	NPC87113
Remote Similarity	0.6993	NPC194519
Remote Similarity	0.6993	NPC71105
Remote Similarity	0.6993	NPC246133
Remote Similarity	0.6993	NPC170583
Remote Similarity	0.6993	NPC207541
Remote Similarity	0.6993	NPC152186
Remote Similarity	0.6988	NPC236166
Remote Similarity	0.6987	NPC255550
Remote Similarity	0.6987	NPC308885
Remote Similarity	0.6987	NPC220935
Remote Similarity	0.6981	NPC252095
Remote Similarity	0.6981	NPC477301
Remote Similarity	0.698	NPC24474
Remote Similarity	0.698	NPC311595
Remote Similarity	0.6974	NPC31344
Remote Similarity	0.6974	NPC317769
Remote Similarity	0.6974	NPC163083
Remote Similarity	0.697	NPC277857
Remote Similarity	0.697	NPC115144
Remote Similarity	0.6968	NPC147247
Remote Similarity	0.6968	NPC109275
Remote Similarity	0.6968	NPC246974
Remote Similarity	0.6966	NPC165646
Remote Similarity	0.6962	NPC218530
Remote Similarity	0.6959	NPC86947
Remote Similarity	0.6959	NPC65791
Remote Similarity	0.6959	NPC164386
Remote Similarity	0.6957	NPC13067
Remote Similarity	0.6954	NPC201777
Remote Similarity	0.6954	NPC127389
Remote Similarity	0.6954	NPC290451
Remote Similarity	0.6948	NPC191037
Remote Similarity	0.6948	NPC58607
Remote Similarity	0.6948	NPC156944
Remote Similarity	0.6948	NPC251466
Remote Similarity	0.6948	NPC178284
Remote Similarity	0.6937	NPC471665
Remote Similarity	0.6937	NPC471988
Remote Similarity	0.6937	NPC471283
Remote Similarity	0.6937	NPC471664
Remote Similarity	0.6928	NPC470935
Remote Similarity	0.6928	NPC293701
Remote Similarity	0.6928	NPC114901
Remote Similarity	0.6928	NPC48990
Remote Similarity	0.6928	NPC300955
Remote Similarity	0.6928	NPC471032
Remote Similarity	0.6928	NPC74478
Remote Similarity	0.6923	NPC48315
Remote Similarity	0.6918	NPC49603
Remote Similarity	0.6918	NPC135127
Remote Similarity	0.6918	NPC193026
Remote Similarity	0.6918	NPC187616
Remote Similarity	0.6918	NPC303522
Remote Similarity	0.6918	NPC111635
Remote Similarity	0.6913	NPC470626
Remote Similarity	0.6913	NPC205502
Remote Similarity	0.6913	NPC309434
Remote Similarity	0.6913	NPC203124
Remote Similarity	0.6913	NPC5932
Remote Similarity	0.6908	NPC286573
Remote Similarity	0.6903	NPC292056
Remote Similarity	0.6903	NPC163332
Remote Similarity	0.6903	NPC118787
Remote Similarity	0.6903	NPC20404
Remote Similarity	0.6903	NPC41706
Remote Similarity	0.6903	NPC293641
Remote Similarity	0.6903	NPC20287
Remote Similarity	0.6903	NPC147821
Remote Similarity	0.6903	NPC12022
Remote Similarity	0.6903	NPC41331
Remote Similarity	0.6903	NPC291449
Remote Similarity	0.6903	NPC183181
Remote Similarity	0.6903	NPC111247
Remote Similarity	0.6903	NPC477839
Remote Similarity	0.6903	NPC319625
Remote Similarity	0.6903	NPC281020
Remote Similarity	0.6899	NPC105541
Remote Similarity	0.6899	NPC317601
Remote Similarity	0.6899	NPC474635
Remote Similarity	0.6899	NPC329427
Remote Similarity	0.6897	NPC78918
Remote Similarity	0.6897	NPC173746
Remote Similarity	0.6897	NPC8547
Remote Similarity	0.6897	NPC163674
Remote Similarity	0.6897	NPC139617
Remote Similarity	0.6897	NPC55300
Remote Similarity	0.6897	NPC257124
Remote Similarity	0.6897	NPC156840
Remote Similarity	0.6897	NPC245552
Remote Similarity	0.6894	NPC20511
Remote Similarity	0.6894	NPC95162
Remote Similarity	0.6894	NPC52086
Remote Similarity	0.6894	NPC76336
Remote Similarity	0.6894	NPC139548
Remote Similarity	0.6894	NPC148835
Remote Similarity	0.6894	NPC105493
Remote Similarity	0.6892	NPC281277
Remote Similarity	0.6887	NPC14007
Remote Similarity	0.6887	NPC224814
Remote Similarity	0.6887	NPC267064
Remote Similarity	0.6887	NPC109083
Remote Similarity	0.6887	NPC269843
Remote Similarity	0.6887	NPC207613
Remote Similarity	0.6887	NPC60962
Remote Similarity	0.6887	NPC189844
Remote Similarity	0.6886	NPC182119
Remote Similarity	0.6883	NPC3221

Drug Structure

NPD3111 OpenBabel08211702562D 29 30 0 0 1 0 0 0 0 0999 V2000 -1.4781 -0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3059 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5738 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7078 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 1 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 0.9135 1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 -0.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 -2.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4398 3.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 2.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 3.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 2.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 1.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 -2.5511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 18 1 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 1 1 1 0 0 0 18 19 1 0 0 0 0 20 28 1 0 0 0 0 22 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014537
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	399.14
ALogP	-0.3531
MLogP	2.45
XLogP	0.531
HDA	6
HBD	2
Rotatable Bonds	16
TPSA	132.11
RO5 Violation	1