NPASS drugs

Drug Information

Drug ID:	NPD7465
Drug Name:	phosphopantethiene adenyltransferase inhibitors (antibacterial), PanTherix
Molecular Formula:	C30H35N5O6
Canonical SMILES:	CC(CN=C([C@H](N=C([C@@H](N=C(OCC1c2ccccc2c2c1cccc2)O)CCC(=O)O)O)Cc1[nH]cnc1)O)C
Standard InCHI:	InChI=1S/C30H35N5O6/c1-18(2)14-32-28(38)26(13-19-15-31-17-33-19)34-29(39)25(11-12-27(36)37)35-30(40)41-16-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-10,15,17-18,24-26H,11-14,16H2,1-2H3,(H,31,33)(H,32,38)(H,34,39)(H,35,40)(H,36,37)/t25-,26+/m0/s1
Standard InCHIKey:	LAUBBVUSBMVKBN-IZZNHLLZSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7465

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	237
0.1-0.2	1237
0.2-0.3	6642
0.3-0.4	17096
0.4-0.5	3200
0.5-0.6	1938
0.6-0.7	517
0.7-0.8	23
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	0.783	NPC238945
Intermediate Similarity	0.7752	NPC323244
Intermediate Similarity	0.7613	NPC328924
Intermediate Similarity	0.75	NPC54537
Intermediate Similarity	0.7444	NPC69843
Intermediate Similarity	0.7361	NPC282247
Intermediate Similarity	0.7311	NPC473376
Intermediate Similarity	0.7281	NPC54744
Intermediate Similarity	0.7273	NPC295452
Intermediate Similarity	0.7273	NPC171393
Intermediate Similarity	0.7269	NPC54981
Intermediate Similarity	0.7189	NPC320968
Intermediate Similarity	0.7143	NPC64216
Intermediate Similarity	0.7136	NPC476874
Intermediate Similarity	0.713	NPC71238
Intermediate Similarity	0.713	NPC473317
Intermediate Similarity	0.7111	NPC125597
Intermediate Similarity	0.7105	NPC282531
Intermediate Similarity	0.7056	NPC193761
Intermediate Similarity	0.7039	NPC235684
Intermediate Similarity	0.7018	NPC478158
Intermediate Similarity	0.7014	NPC478157
Intermediate Similarity	0.701	NPC71037
Remote Similarity	0.6996	NPC281049
Remote Similarity	0.6995	NPC293917
Remote Similarity	0.698	NPC477633
Remote Similarity	0.6971	NPC321708
Remote Similarity	0.6943	NPC156003
Remote Similarity	0.6926	NPC89987
Remote Similarity	0.6923	NPC75634
Remote Similarity	0.689	NPC213629
Remote Similarity	0.6875	NPC62749
Remote Similarity	0.6875	NPC94752
Remote Similarity	0.685	NPC160105
Remote Similarity	0.6837	NPC100321
Remote Similarity	0.6829	NPC213468
Remote Similarity	0.6816	NPC74619
Remote Similarity	0.6814	NPC267885
Remote Similarity	0.6798	NPC477634
Remote Similarity	0.6773	NPC54420
Remote Similarity	0.6765	NPC149155
Remote Similarity	0.6765	NPC203468
Remote Similarity	0.6765	NPC110500
Remote Similarity	0.6748	NPC126709
Remote Similarity	0.6748	NPC283219
Remote Similarity	0.6748	NPC248041
Remote Similarity	0.6746	NPC477118
Remote Similarity	0.6746	NPC15102
Remote Similarity	0.6741	NPC229348
Remote Similarity	0.6726	NPC242923
Remote Similarity	0.6716	NPC314603
Remote Similarity	0.6714	NPC477120
Remote Similarity	0.6714	NPC313504
Remote Similarity	0.6713	NPC473640
Remote Similarity	0.6713	NPC171317
Remote Similarity	0.6712	NPC162860
Remote Similarity	0.6711	NPC313640
Remote Similarity	0.671	NPC24370
Remote Similarity	0.671	NPC319232
Remote Similarity	0.6702	NPC327477
Remote Similarity	0.6702	NPC286696
Remote Similarity	0.6699	NPC477119
Remote Similarity	0.6699	NPC111275
Remote Similarity	0.6697	NPC475506
Remote Similarity	0.6696	NPC6865
Remote Similarity	0.6696	NPC153980
Remote Similarity	0.6683	NPC474561
Remote Similarity	0.6683	NPC469938
Remote Similarity	0.6683	NPC49954
Remote Similarity	0.6682	NPC113369
Remote Similarity	0.6681	NPC476491
Remote Similarity	0.6681	NPC471192
Remote Similarity	0.6667	NPC163421
Remote Similarity	0.6667	NPC280290
Remote Similarity	0.6667	NPC155143
Remote Similarity	0.6667	NPC188387
Remote Similarity	0.6653	NPC314882
Remote Similarity	0.6652	NPC72956
Remote Similarity	0.665	NPC63751
Remote Similarity	0.665	NPC78020
Remote Similarity	0.6635	NPC315555
Remote Similarity	0.6622	NPC323927
Remote Similarity	0.6618	NPC84827
Remote Similarity	0.6618	NPC145885
Remote Similarity	0.6618	NPC59269
Remote Similarity	0.6618	NPC14113
Remote Similarity	0.6614	NPC185903
Remote Similarity	0.6608	NPC177996
Remote Similarity	0.6608	NPC147983
Remote Similarity	0.6597	NPC28945
Remote Similarity	0.6592	NPC116555
Remote Similarity	0.6592	NPC314957
Remote Similarity	0.6591	NPC476073
Remote Similarity	0.6587	NPC315467
Remote Similarity	0.6584	NPC311276
Remote Similarity	0.6579	NPC267811
Remote Similarity	0.6579	NPC477114
Remote Similarity	0.6575	NPC470497
Remote Similarity	0.6573	NPC63109
Remote Similarity	0.6571	NPC469358
Remote Similarity	0.6569	NPC201700
Remote Similarity	0.6562	NPC223791
Remote Similarity	0.6562	NPC107077
Remote Similarity	0.656	NPC470499
Remote Similarity	0.6558	NPC473342
Remote Similarity	0.6558	NPC477167
Remote Similarity	0.6552	NPC130570
Remote Similarity	0.655	NPC477714
Remote Similarity	0.655	NPC473310
Remote Similarity	0.6549	NPC471193
Remote Similarity	0.6549	NPC471194
Remote Similarity	0.6549	NPC471603
Remote Similarity	0.6546	NPC478006
Remote Similarity	0.6544	NPC11445
Remote Similarity	0.6543	NPC18223
Remote Similarity	0.6543	NPC237812
Remote Similarity	0.6542	NPC95783
Remote Similarity	0.654	NPC323752
Remote Similarity	0.6537	NPC17305
Remote Similarity	0.6535	NPC282231
Remote Similarity	0.6531	NPC477635
Remote Similarity	0.6531	NPC477630
Remote Similarity	0.6526	NPC527
Remote Similarity	0.6526	NPC144474
Remote Similarity	0.6526	NPC133782
Remote Similarity	0.6525	NPC474877
Remote Similarity	0.6525	NPC475969
Remote Similarity	0.6525	NPC475859
Remote Similarity	0.6524	NPC235885
Remote Similarity	0.6524	NPC233936
Remote Similarity	0.6522	NPC308906
Remote Similarity	0.652	NPC54988
Remote Similarity	0.6518	NPC258062
Remote Similarity	0.6518	NPC127677
Remote Similarity	0.6514	NPC227582
Remote Similarity	0.6509	NPC155444
Remote Similarity	0.6507	NPC55772
Remote Similarity	0.6507	NPC12100
Remote Similarity	0.6498	NPC195239
Remote Similarity	0.6498	NPC157828
Remote Similarity	0.6496	NPC478010
Remote Similarity	0.6496	NPC472762
Remote Similarity	0.6496	NPC478009
Remote Similarity	0.6491	NPC474412
Remote Similarity	0.6489	NPC271862
Remote Similarity	0.6488	NPC39092
Remote Similarity	0.6486	NPC98715
Remote Similarity	0.6485	NPC279918
Remote Similarity	0.6484	NPC67288
Remote Similarity	0.6483	NPC477175
Remote Similarity	0.6483	NPC477176
Remote Similarity	0.6483	NPC470730
Remote Similarity	0.6483	NPC470729
Remote Similarity	0.6481	NPC266192
Remote Similarity	0.6481	NPC147446
Remote Similarity	0.6478	NPC475736
Remote Similarity	0.6476	NPC75726
Remote Similarity	0.6476	NPC110602
Remote Similarity	0.6476	NPC207020
Remote Similarity	0.6476	NPC31385
Remote Similarity	0.6473	NPC46225
Remote Similarity	0.6473	NPC225821
Remote Similarity	0.6471	NPC220852
Remote Similarity	0.6471	NPC63279
Remote Similarity	0.6468	NPC469762
Remote Similarity	0.6466	NPC2395
Remote Similarity	0.6463	NPC204491
Remote Similarity	0.6463	NPC203614
Remote Similarity	0.6462	NPC228835
Remote Similarity	0.6461	NPC477796
Remote Similarity	0.6461	NPC477806
Remote Similarity	0.6461	NPC477795
Remote Similarity	0.6461	NPC477805
Remote Similarity	0.6456	NPC290529
Remote Similarity	0.6456	NPC477177
Remote Similarity	0.6455	NPC74413
Remote Similarity	0.6453	NPC474196
Remote Similarity	0.6453	NPC470203
Remote Similarity	0.6449	NPC17059
Remote Similarity	0.6447	NPC234078
Remote Similarity	0.6447	NPC221100
Remote Similarity	0.6444	NPC297642
Remote Similarity	0.6441	NPC191382
Remote Similarity	0.6441	NPC56109
Remote Similarity	0.6438	NPC229332
Remote Similarity	0.6436	NPC300238
Remote Similarity	0.6436	NPC230869
Remote Similarity	0.6435	NPC477715
Remote Similarity	0.6432	NPC469975
Remote Similarity	0.6432	NPC101676
Remote Similarity	0.6429	NPC219336
Remote Similarity	0.6429	NPC165743
Remote Similarity	0.6426	NPC267926
Remote Similarity	0.6425	NPC252338
Remote Similarity	0.6422	NPC280638
Remote Similarity	0.6422	NPC194640
Remote Similarity	0.6422	NPC474195
Remote Similarity	0.642	NPC201831
Remote Similarity	0.642	NPC17487
Remote Similarity	0.6419	NPC175474

Drug Structure

NPD7465 OpenBabel08211712022D 46 49 0 0 1 0 0 0 0 0999 V2000 1.4288 4.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 4.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8938 -5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 -3.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 -5.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 -2.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9427 -5.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 -4.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 -4.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6665 -2.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5712 3.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 3.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 4.9698 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 0.1312 5.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 4.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 4.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 -4.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1312 -3.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -3.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 -2.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 -2.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0712 2.3242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 2.3242 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 5.6390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 3.1903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 4.1608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 1.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5924 3.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 0.5922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 20 2 0 0 0 0 8 21 2 0 0 0 0 9 22 2 0 0 0 0 10 23 2 0 0 0 0 11 12 1 0 0 0 0 12 27 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 31 1 0 0 0 0 16 24 1 0 0 0 0 16 41 1 0 0 0 0 17 31 2 0 0 0 0 17 33 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 25 11 1 6 0 0 0 25 29 1 0 0 0 0 25 35 1 0 0 0 0 26 13 1 1 0 0 0 26 28 1 0 0 0 0 26 34 1 0 0 0 0 27 36 2 0 0 0 0 27 37 1 0 0 0 0 28 32 2 3 0 0 0 28 38 1 0 0 0 0 29 34 2 3 0 0 0 29 39 1 0 0 0 0 30 35 2 3 0 0 0 30 40 1 0 0 0 0 30 41 1 0 0 0 0 33 42 1 0 0 0 0 37 43 1 0 0 0 0 38 44 1 0 0 0 0 39 45 1 0 0 0 0 40 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001697
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	561.26
ALogP	-0.3284
MLogP	3.55
XLogP	6.358
HDA	11
HBD	5
Rotatable Bonds	20
TPSA	172.98
RO5 Violation	3