NPASS drugs

Drug Information

Drug ID:	NPD7722
Drug Name:	Mycobacterium tuberculosis FtsZ polymerization inhibitors, Southern Research Institute
Molecular Formula:	C32H40N6O2
Canonical SMILES:	CCOC(=Nc1cc(NC(CC(CN(CC)CC)C)C)c2c(n1)nc(c(n2)c1ccccc1)c1ccccc1)O
Standard InCHI:	InChI=1S/C32H40N6O2/c1-6-38(7-2)21-22(4)19-23(5)33-26-20-27(35-32(39)40-8-3)34-31-30(26)36-28(24-15-11-9-12-16-24)29(37-31)25-17-13-10-14-18-25/h9-18,20,22-23H,6-8,19,21H2,1-5H3,(H2,33,34,35,37,39)
Standard InCHIKey:	MKJUVACMILVNTO-UHFFFAOYSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7722

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	351
0.1-0.2	3558
0.2-0.3	15656
0.3-0.4	7099
0.4-0.5	2129
0.5-0.6	1516
0.6-0.7	568
0.7-0.8	13
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	0.7717	NPC317054
Intermediate Similarity	0.7584	NPC476219
Intermediate Similarity	0.7293	NPC120070
Intermediate Similarity	0.7293	NPC476297
Intermediate Similarity	0.7207	NPC114209
Intermediate Similarity	0.7143	NPC469308
Intermediate Similarity	0.7135	NPC229173
Intermediate Similarity	0.7081	NPC221786
Intermediate Similarity	0.7081	NPC475990
Intermediate Similarity	0.7081	NPC474880
Intermediate Similarity	0.7005	NPC470203
Intermediate Similarity	0.7	NPC204141
Intermediate Similarity	0.7	NPC474897
Remote Similarity	0.6983	NPC42483
Remote Similarity	0.6967	NPC471603
Remote Similarity	0.6966	NPC284635
Remote Similarity	0.6952	NPC470204
Remote Similarity	0.6943	NPC280852
Remote Similarity	0.6939	NPC472109
Remote Similarity	0.6939	NPC472110
Remote Similarity	0.6927	NPC472123
Remote Similarity	0.6904	NPC472294
Remote Similarity	0.6902	NPC469975
Remote Similarity	0.69	NPC469501
Remote Similarity	0.69	NPC469470
Remote Similarity	0.6872	NPC115611
Remote Similarity	0.6859	NPC317430
Remote Similarity	0.6853	NPC139291
Remote Similarity	0.6853	NPC472108
Remote Similarity	0.6839	NPC208060
Remote Similarity	0.6829	NPC265576
Remote Similarity	0.6825	NPC225018
Remote Similarity	0.6816	NPC88097
Remote Similarity	0.6804	NPC130570
Remote Similarity	0.6802	NPC477891
Remote Similarity	0.6789	NPC317105
Remote Similarity	0.6788	NPC476688
Remote Similarity	0.6788	NPC105758
Remote Similarity	0.6788	NPC201634
Remote Similarity	0.6788	NPC476686
Remote Similarity	0.6774	NPC325903
Remote Similarity	0.6772	NPC122141
Remote Similarity	0.6759	NPC267811
Remote Similarity	0.6754	NPC2165
Remote Similarity	0.6754	NPC195507
Remote Similarity	0.675	NPC141612
Remote Similarity	0.675	NPC135601
Remote Similarity	0.675	NPC17273
Remote Similarity	0.6739	NPC21605
Remote Similarity	0.6717	NPC144114
Remote Similarity	0.6702	NPC21174
Remote Similarity	0.6702	NPC271797
Remote Similarity	0.6698	NPC116555
Remote Similarity	0.6684	NPC472122
Remote Similarity	0.6684	NPC81229
Remote Similarity	0.6684	NPC255229
Remote Similarity	0.6684	NPC24594
Remote Similarity	0.6684	NPC278874
Remote Similarity	0.6683	NPC175474
Remote Similarity	0.6682	NPC475288
Remote Similarity	0.6681	NPC158055
Remote Similarity	0.6652	NPC69843
Remote Similarity	0.665	NPC108011
Remote Similarity	0.6648	NPC473868
Remote Similarity	0.6648	NPC325252
Remote Similarity	0.6648	NPC63157
Remote Similarity	0.6648	NPC216159
Remote Similarity	0.6637	NPC107160
Remote Similarity	0.6633	NPC329688
Remote Similarity	0.6633	NPC189812
Remote Similarity	0.6632	NPC300238
Remote Similarity	0.6631	NPC470233
Remote Similarity	0.6621	NPC250178
Remote Similarity	0.6613	NPC321911
Remote Similarity	0.6612	NPC20144
Remote Similarity	0.6601	NPC472289
Remote Similarity	0.6593	NPC59084
Remote Similarity	0.6592	NPC198988
Remote Similarity	0.6583	NPC187827
Remote Similarity	0.6583	NPC472105
Remote Similarity	0.6578	NPC40070
Remote Similarity	0.6567	NPC21429
Remote Similarity	0.6566	NPC326575
Remote Similarity	0.6559	NPC470111
Remote Similarity	0.6559	NPC179787
Remote Similarity	0.6559	NPC469811
Remote Similarity	0.6559	NPC201380
Remote Similarity	0.655	NPC307191
Remote Similarity	0.6549	NPC160666
Remote Similarity	0.6548	NPC471579
Remote Similarity	0.6546	NPC49217
Remote Similarity	0.6541	NPC470440
Remote Similarity	0.6535	NPC476341
Remote Similarity	0.6528	NPC247987
Remote Similarity	0.6524	NPC313985
Remote Similarity	0.6524	NPC81654
Remote Similarity	0.6524	NPC249150
Remote Similarity	0.6524	NPC79129
Remote Similarity	0.6524	NPC49196
Remote Similarity	0.6524	NPC282531
Remote Similarity	0.6524	NPC195461
Remote Similarity	0.652	NPC102338
Remote Similarity	0.652	NPC63199
Remote Similarity	0.652	NPC111602
Remote Similarity	0.652	NPC196251
Remote Similarity	0.6518	NPC2497
Remote Similarity	0.6517	NPC471322
Remote Similarity	0.6507	NPC52557
Remote Similarity	0.6505	NPC63545
Remote Similarity	0.6505	NPC272458
Remote Similarity	0.65	NPC16659
Remote Similarity	0.65	NPC473585
Remote Similarity	0.6497	NPC161861
Remote Similarity	0.6495	NPC477065
Remote Similarity	0.6495	NPC473362
Remote Similarity	0.6495	NPC166492
Remote Similarity	0.649	NPC245916
Remote Similarity	0.6489	NPC33421
Remote Similarity	0.6488	NPC472112
Remote Similarity	0.6488	NPC231536
Remote Similarity	0.6485	NPC467063
Remote Similarity	0.6484	NPC251936
Remote Similarity	0.6482	NPC68354
Remote Similarity	0.6481	NPC475422
Remote Similarity	0.6477	NPC224632
Remote Similarity	0.6474	NPC470507
Remote Similarity	0.6468	NPC282247
Remote Similarity	0.6465	NPC71238
Remote Similarity	0.6465	NPC297034
Remote Similarity	0.6465	NPC275305
Remote Similarity	0.6465	NPC37423
Remote Similarity	0.6465	NPC87755
Remote Similarity	0.6458	NPC135141
Remote Similarity	0.6458	NPC92796
Remote Similarity	0.645	NPC265710
Remote Similarity	0.645	NPC133261
Remote Similarity	0.6448	NPC104483
Remote Similarity	0.6443	NPC476446
Remote Similarity	0.6443	NPC478184
Remote Similarity	0.6443	NPC469813
Remote Similarity	0.6443	NPC478182
Remote Similarity	0.6443	NPC78375
Remote Similarity	0.6443	NPC311276
Remote Similarity	0.6436	NPC472104
Remote Similarity	0.6436	NPC37548
Remote Similarity	0.6432	NPC474958
Remote Similarity	0.6429	NPC251722
Remote Similarity	0.6429	NPC314102
Remote Similarity	0.6429	NPC50503
Remote Similarity	0.6429	NPC125746
Remote Similarity	0.6425	NPC472113
Remote Similarity	0.6422	NPC94752
Remote Similarity	0.6419	NPC243850
Remote Similarity	0.6418	NPC15840
Remote Similarity	0.6417	NPC478186
Remote Similarity	0.6413	NPC2949
Remote Similarity	0.6413	NPC471506
Remote Similarity	0.6409	NPC470731
Remote Similarity	0.6409	NPC472027
Remote Similarity	0.6408	NPC324091
Remote Similarity	0.6406	NPC469762
Remote Similarity	0.6406	NPC236711
Remote Similarity	0.6404	NPC21461
Remote Similarity	0.6402	NPC53947
Remote Similarity	0.6402	NPC105818
Remote Similarity	0.6402	NPC24678
Remote Similarity	0.64	NPC59269
Remote Similarity	0.64	NPC28848
Remote Similarity	0.64	NPC14325
Remote Similarity	0.64	NPC19170
Remote Similarity	0.6396	NPC164664
Remote Similarity	0.6396	NPC194411
Remote Similarity	0.6393	NPC476528
Remote Similarity	0.6393	NPC476433
Remote Similarity	0.6392	NPC194881
Remote Similarity	0.6387	NPC212376
Remote Similarity	0.6387	NPC211572
Remote Similarity	0.6387	NPC80597
Remote Similarity	0.6387	NPC75540
Remote Similarity	0.6387	NPC70922
Remote Similarity	0.6386	NPC233936
Remote Similarity	0.6378	NPC160105
Remote Similarity	0.6377	NPC472097
Remote Similarity	0.6376	NPC267078
Remote Similarity	0.6376	NPC935
Remote Similarity	0.6376	NPC54981
Remote Similarity	0.6374	NPC218268
Remote Similarity	0.6373	NPC15102
Remote Similarity	0.6373	NPC265111
Remote Similarity	0.6373	NPC56765
Remote Similarity	0.6368	NPC176199
Remote Similarity	0.6368	NPC215795
Remote Similarity	0.6364	NPC314372
Remote Similarity	0.6364	NPC86288
Remote Similarity	0.6364	NPC250835
Remote Similarity	0.6359	NPC469541
Remote Similarity	0.6356	NPC476817
Remote Similarity	0.6355	NPC143533
Remote Similarity	0.6355	NPC19679
Remote Similarity	0.6354	NPC469785

Drug Structure

NPD7722 OpenBabel08211712032D 42 45 0 0 1 0 0 0 0 0999 V2000 -3.4641 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 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 -4.3301 6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 38 1 0 0 0 0 7 38 1 0 0 0 0 8 40 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 24 2 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 23 33 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 33 1 0 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 28 36 2 0 0 0 0 29 37 2 0 0 0 0 30 31 2 0 0 0 0 30 36 1 0 0 0 0 31 34 1 0 0 0 0 31 37 1 0 0 0 0 32 35 2 3 0 0 0 32 39 1 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 39 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008015
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	540.32
ALogP	1.5216
MLogP	4.1
XLogP	9.01
HDA	8
HBD	2
Rotatable Bonds	19
TPSA	95.76
RO5 Violation	2