NPASS drugs

Drug Information

Drug ID:	NPD8403
Drug Name:	exeporfinium chloride (nasal, MSSA/MRSA decolonisation), Destiny Pharma
Molecular Formula:	C44H50N6O2
Canonical SMILES:	C[N+](CCCOc1ccc(cc1)/C/1=C/2C=CC(=N2)/C=c2/cc/c(=C(/C3=N/C(=Cc4[nH]c1cc4)/C=C3)c1ccc(cc1)OCCC[N+](C)(C)C)/[nH]2)(C)C
Standard InCHI:	InChI=1S/C44H50N6O2/c1-49(2,3)25-7-27-51-37-17-9-31(10-18-37)43-39-21-13-33(45-39)29-35-15-23-41(47-35)44(42-24-16-36(48-42)30-34-14-22-40(43)46-34)32-11-19-38(20-12-32)52-28-8-26-50(4,5)6/h9-24,29-30,45,48H,7-8,25-28H2,1-6H3/q+2/b33-29-,34-30-,35-29?,36-30?,43-39-,43-40?,44-41-,44-42?
Standard InCHIKey:	KZTXNPVFWHWJSH-OYJVINGISA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8403

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	428
0.1-0.2	2441
0.2-0.3	10047
0.3-0.4	4384
0.4-0.5	9835
0.5-0.6	2478
0.6-0.7	1078
0.7-0.8	198
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	0.8038	NPC477533
Intermediate Similarity	0.7969	NPC84478
Intermediate Similarity	0.795	NPC329747
Intermediate Similarity	0.794	NPC72211
Intermediate Similarity	0.7933	NPC170114
Intermediate Similarity	0.79	NPC18487
Intermediate Similarity	0.7885	NPC470549
Intermediate Similarity	0.7882	NPC285558
Intermediate Similarity	0.787	NPC475253
Intermediate Similarity	0.7839	NPC70259
Intermediate Similarity	0.783	NPC477532
Intermediate Similarity	0.7789	NPC43787
Intermediate Similarity	0.7789	NPC205934
Intermediate Similarity	0.7788	NPC94157
Intermediate Similarity	0.7767	NPC475910
Intermediate Similarity	0.7751	NPC471080
Intermediate Similarity	0.7751	NPC469592
Intermediate Similarity	0.7745	NPC162484
Intermediate Similarity	0.7732	NPC176127
Intermediate Similarity	0.7717	NPC180504
Intermediate Similarity	0.7711	NPC70956
Intermediate Similarity	0.7711	NPC243834
Intermediate Similarity	0.7696	NPC475112
Intermediate Similarity	0.7696	NPC291535
Intermediate Similarity	0.7696	NPC475085
Intermediate Similarity	0.7692	NPC123976
Intermediate Similarity	0.7692	NPC199667
Intermediate Similarity	0.7692	NPC167860
Intermediate Similarity	0.767	NPC476106
Intermediate Similarity	0.7659	NPC223427
Intermediate Similarity	0.7647	NPC476044
Intermediate Similarity	0.7647	NPC232727
Intermediate Similarity	0.7644	NPC473181
Intermediate Similarity	0.7638	NPC92111
Intermediate Similarity	0.7617	NPC132642
Intermediate Similarity	0.7612	NPC131017
Intermediate Similarity	0.7606	NPC469594
Intermediate Similarity	0.7598	NPC329793
Intermediate Similarity	0.7588	NPC76748
Intermediate Similarity	0.7583	NPC478074
Intermediate Similarity	0.7569	NPC473185
Intermediate Similarity	0.7562	NPC307963
Intermediate Similarity	0.7561	NPC267423
Intermediate Similarity	0.7559	NPC305984
Intermediate Similarity	0.7545	NPC477531
Intermediate Similarity	0.7538	NPC296527
Intermediate Similarity	0.7534	NPC252251
Intermediate Similarity	0.7534	NPC314954
Intermediate Similarity	0.7523	NPC303658
Intermediate Similarity	0.75	NPC209174
Intermediate Similarity	0.7488	NPC473179
Intermediate Similarity	0.7488	NPC475774
Intermediate Similarity	0.7488	NPC213530
Intermediate Similarity	0.7488	NPC193267
Intermediate Similarity	0.7476	NPC201697
Intermediate Similarity	0.7475	NPC473189
Intermediate Similarity	0.7463	NPC187558
Intermediate Similarity	0.7453	NPC473180
Intermediate Similarity	0.7451	NPC77555
Intermediate Similarity	0.745	NPC242928
Intermediate Similarity	0.7442	NPC473041
Intermediate Similarity	0.7441	NPC471304
Intermediate Similarity	0.7432	NPC469554
Intermediate Similarity	0.7427	NPC176538
Intermediate Similarity	0.7427	NPC19872
Intermediate Similarity	0.7418	NPC266931
Intermediate Similarity	0.7412	NPC81939
Intermediate Similarity	0.7406	NPC208284
Intermediate Similarity	0.7402	NPC251090
Intermediate Similarity	0.7394	NPC26850
Intermediate Similarity	0.7393	NPC469589
Intermediate Similarity	0.7389	NPC84853
Intermediate Similarity	0.7381	NPC193777
Intermediate Similarity	0.738	NPC475666
Intermediate Similarity	0.7371	NPC48353
Intermediate Similarity	0.7368	NPC470930
Intermediate Similarity	0.7368	NPC177404
Intermediate Similarity	0.7357	NPC477066
Intermediate Similarity	0.7356	NPC135887
Intermediate Similarity	0.7356	NPC199277
Intermediate Similarity	0.7354	NPC101543
Intermediate Similarity	0.7349	NPC183407
Intermediate Similarity	0.7333	NPC312872
Intermediate Similarity	0.7326	NPC26872
Intermediate Similarity	0.7325	NPC477067
Intermediate Similarity	0.7325	NPC478082
Intermediate Similarity	0.7325	NPC478081
Intermediate Similarity	0.7323	NPC474798
Intermediate Similarity	0.7317	NPC13880
Intermediate Similarity	0.731	NPC72980
Intermediate Similarity	0.7306	NPC280272
Intermediate Similarity	0.7304	NPC475190
Intermediate Similarity	0.7304	NPC473178
Intermediate Similarity	0.7301	NPC473183
Intermediate Similarity	0.7299	NPC249583
Intermediate Similarity	0.7295	NPC128823
Intermediate Similarity	0.7289	NPC473184
Intermediate Similarity	0.7281	NPC96321
Intermediate Similarity	0.7277	NPC11464
Intermediate Similarity	0.7277	NPC473186
Intermediate Similarity	0.7269	NPC101350
Intermediate Similarity	0.7264	NPC204385
Intermediate Similarity	0.7261	NPC78609
Intermediate Similarity	0.726	NPC121772
Intermediate Similarity	0.726	NPC198503
Intermediate Similarity	0.7255	NPC99666
Intermediate Similarity	0.7238	NPC245816
Intermediate Similarity	0.7238	NPC476138
Intermediate Similarity	0.7225	NPC235685
Intermediate Similarity	0.722	NPC194740
Intermediate Similarity	0.7217	NPC4687
Intermediate Similarity	0.7215	NPC323969
Intermediate Similarity	0.7214	NPC94943
Intermediate Similarity	0.7212	NPC287437
Intermediate Similarity	0.7212	NPC39370
Intermediate Similarity	0.7209	NPC294620
Intermediate Similarity	0.7209	NPC26679
Intermediate Similarity	0.7207	NPC153467
Intermediate Similarity	0.7204	NPC470500
Intermediate Similarity	0.7198	NPC17437
Intermediate Similarity	0.7196	NPC290689
Intermediate Similarity	0.7189	NPC74969
Intermediate Similarity	0.7189	NPC152768
Intermediate Similarity	0.7189	NPC148183
Intermediate Similarity	0.7183	NPC476465
Intermediate Similarity	0.7182	NPC310118
Intermediate Similarity	0.7176	NPC476287
Intermediate Similarity	0.7174	NPC473540
Intermediate Similarity	0.7172	NPC283152
Intermediate Similarity	0.7171	NPC324149
Intermediate Similarity	0.7164	NPC190007
Intermediate Similarity	0.7164	NPC472294
Intermediate Similarity	0.7162	NPC21638
Intermediate Similarity	0.715	NPC209769
Intermediate Similarity	0.715	NPC206201
Intermediate Similarity	0.7143	NPC473177
Intermediate Similarity	0.7143	NPC471762
Intermediate Similarity	0.7137	NPC277351
Intermediate Similarity	0.713	NPC316981
Intermediate Similarity	0.713	NPC227908
Intermediate Similarity	0.713	NPC202503
Intermediate Similarity	0.713	NPC310211
Intermediate Similarity	0.713	NPC308137
Intermediate Similarity	0.7123	NPC264285
Intermediate Similarity	0.7121	NPC56618
Intermediate Similarity	0.7114	NPC212535
Intermediate Similarity	0.7109	NPC295898
Intermediate Similarity	0.7105	NPC473187
Intermediate Similarity	0.7105	NPC295228
Intermediate Similarity	0.7104	NPC60621
Intermediate Similarity	0.7098	NPC110151
Intermediate Similarity	0.7098	NPC470126
Intermediate Similarity	0.7095	NPC249040
Intermediate Similarity	0.7095	NPC11017
Intermediate Similarity	0.7093	NPC473182
Intermediate Similarity	0.7089	NPC478080
Intermediate Similarity	0.7089	NPC323345
Intermediate Similarity	0.7089	NPC45190
Intermediate Similarity	0.7089	NPC470164
Intermediate Similarity	0.7089	NPC472111
Intermediate Similarity	0.7083	NPC87413
Intermediate Similarity	0.7079	NPC284678
Intermediate Similarity	0.7074	NPC184680
Intermediate Similarity	0.707	NPC476116
Intermediate Similarity	0.707	NPC185782
Intermediate Similarity	0.7067	NPC253580
Intermediate Similarity	0.7064	NPC50562
Intermediate Similarity	0.7062	NPC476118
Intermediate Similarity	0.7059	NPC46580
Intermediate Similarity	0.7059	NPC150239
Intermediate Similarity	0.7059	NPC86078
Intermediate Similarity	0.7054	NPC24370
Intermediate Similarity	0.7054	NPC319232
Intermediate Similarity	0.7051	NPC472098
Intermediate Similarity	0.7051	NPC264176
Intermediate Similarity	0.705	NPC6093
Intermediate Similarity	0.7043	NPC470785
Intermediate Similarity	0.7043	NPC470784
Intermediate Similarity	0.7043	NPC11408
Intermediate Similarity	0.7042	NPC475070
Intermediate Similarity	0.704	NPC122436
Intermediate Similarity	0.7033	NPC267928
Intermediate Similarity	0.7032	NPC67658
Intermediate Similarity	0.7028	NPC193761
Intermediate Similarity	0.7023	NPC470931
Intermediate Similarity	0.7022	NPC304307
Intermediate Similarity	0.7022	NPC118559
Intermediate Similarity	0.7022	NPC34580
Intermediate Similarity	0.7022	NPC124920
Intermediate Similarity	0.702	NPC474409
Intermediate Similarity	0.7018	NPC473105
Intermediate Similarity	0.7013	NPC477861
Intermediate Similarity	0.701	NPC171171
Intermediate Similarity	0.7009	NPC300156
Intermediate Similarity	0.7005	NPC195268
Intermediate Similarity	0.7005	NPC133140
Intermediate Similarity	0.7	NPC476041
Intermediate Similarity	0.7	NPC169402
Intermediate Similarity	0.7	NPC304926
Remote Similarity	0.6996	NPC16352

Drug Structure

NPD8403 OpenBabel08211713022D 54 60 0 0 0 0 0 0 0 0999 V2000 15.3229 -1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3913 -0.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8797 0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1751 -0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0149 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5327 -1.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 2.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7040 1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4558 -1.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9491 2.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7009 -0.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8049 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3227 -1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7695 0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7695 2.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0406 1.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1268 -1.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2780 2.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3642 -0.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8112 -0.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3850 -0.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3268 2.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0785 -1.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3788 -0.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 1.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8836 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8990 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5059 2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5213 -0.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9589 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 1.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4148 0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4469 1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5837 -0.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8211 1.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6197 1.0231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1628 -0.3541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2420 1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7851 0.1029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6013 -0.6269 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.7489 -1.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 1.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8763 0.6501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5285 0.4759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 2 49 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 5 50 1 0 0 0 0 6 50 1 0 0 0 0 7 25 1 0 0 0 0 7 27 1 0 0 0 0 8 26 1 0 0 0 0 8 28 1 0 0 0 0 9 17 1 0 0 0 0 9 31 2 0 0 0 0 10 18 2 0 0 0 0 10 31 1 0 0 0 0 11 19 1 0 0 0 0 11 32 2 0 0 0 0 12 20 2 0 0 0 0 12 32 1 0 0 0 0 13 21 2 0 0 0 0 13 33 1 0 0 0 0 14 22 2 0 0 0 0 14 34 1 0 0 0 0 15 23 2 0 0 0 0 15 35 1 0 0 0 0 16 24 1 0 0 0 0 16 36 2 0 0 0 0 17 37 2 0 0 0 0 18 37 1 0 0 0 0 19 38 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 33 2 0 0 0 0 29 35 1 0 0 0 0 30 34 2 0 0 0 0 30 36 1 0 0 0 0 31 43 1 0 0 0 0 32 44 1 0 0 0 0 33 45 1 0 0 0 0 34 46 1 0 0 0 0 35 47 2 0 0 0 0 36 48 1 0 0 0 0 37 51 1 0 0 0 0 38 52 1 0 0 0 0 39 43 2 0 0 0 0 39 45 1 0 0 0 0 40 43 1 0 0 0 0 40 46 2 0 0 0 0 41 44 2 0 0 0 0 41 47 1 0 0 0 0 42 44 1 0 0 0 0 42 48 1 0 0 0 0 45 53 1 0 0 0 0 48 54 1 0 0 0 0 M CHG 2 49 1 50 1 M END $$$$

External Identifiers

TTD	DIB002801
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	694.40
ALogP	-3.017
MLogP	5.42
XLogP	8.22
HDA	4
HBD	2
Rotatable Bonds	18
TPSA	75.82
RO5 Violation	2