NPASS drugs

Drug Information

Drug ID:	NPD5323
Drug Name:	Benzylpenicilloyl Polylysine
Molecular Formula:	C22H32N4O6S.C6H14N2O2
Canonical SMILES:	OC(=O)[C@@H](CCCCN=C(C([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)N=C(Cc1ccccc1)O)O)N.NCCCC[C@H](C(=O)O)N
Standard InCHI:	InChI=1S/C22H32N4O6S.C6H14N2O2/c1-22(2)17(21(31)32)26-19(33-22)16(25-15(27)12-13-8-4-3-5-9-13)18(28)24-11-7-6-10-14(23)20(29)30;7-4-2-1-3-5(8)6(9)10/h3-5,8-9,14,16-17,19,26H,6-7,10-12,23H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)(H,31,32);5H,1-4,7-8H2,(H,9,10)/t14-,16?,17+,19-;5-/m11/s1
Standard InCHIKey:	IMPVZRLKKKXMKQ-SGDOCVTFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD5323

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	84
0.1-0.2	616
0.2-0.3	3626
0.3-0.4	14393
0.4-0.5	10240
0.5-0.6	1493
0.6-0.7	343
0.7-0.8	94
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8551	NPC468984
Intermediate Similarity	0.7956	NPC300315
Intermediate Similarity	0.7917	NPC322878
Intermediate Similarity	0.7891	NPC474584
Intermediate Similarity	0.7737	NPC477937
Intermediate Similarity	0.7703	NPC13470
Intermediate Similarity	0.7692	NPC89489
Intermediate Similarity	0.763	NPC71684
Intermediate Similarity	0.7569	NPC132636
Intermediate Similarity	0.7568	NPC311658
Intermediate Similarity	0.7559	NPC327481
Intermediate Similarity	0.7551	NPC315266
Intermediate Similarity	0.7538	NPC329011
Intermediate Similarity	0.7517	NPC105717
Intermediate Similarity	0.748	NPC67043
Intermediate Similarity	0.7462	NPC319579
Intermediate Similarity	0.7444	NPC197470
Intermediate Similarity	0.7426	NPC200964
Intermediate Similarity	0.741	NPC101719
Intermediate Similarity	0.7391	NPC6975
Intermediate Similarity	0.7376	NPC473322
Intermediate Similarity	0.7347	NPC263493
Intermediate Similarity	0.7347	NPC269398
Intermediate Similarity	0.7346	NPC317725
Intermediate Similarity	0.7346	NPC317362
Intermediate Similarity	0.7346	NPC326407
Intermediate Similarity	0.7346	NPC318930
Intermediate Similarity	0.7338	NPC222466
Intermediate Similarity	0.7333	NPC83790
Intermediate Similarity	0.7333	NPC470545
Intermediate Similarity	0.7333	NPC128237
Intermediate Similarity	0.7323	NPC164859
Intermediate Similarity	0.732	NPC286551
Intermediate Similarity	0.731	NPC314835
Intermediate Similarity	0.7279	NPC314992
Intermediate Similarity	0.7279	NPC470546
Intermediate Similarity	0.726	NPC471265
Intermediate Similarity	0.726	NPC471264
Intermediate Similarity	0.7259	NPC470544
Intermediate Similarity	0.7246	NPC202521
Intermediate Similarity	0.7237	NPC283783
Intermediate Similarity	0.7226	NPC469903
Intermediate Similarity	0.7219	NPC329761
Intermediate Similarity	0.7219	NPC225648
Intermediate Similarity	0.7211	NPC476133
Intermediate Similarity	0.7211	NPC178662
Intermediate Similarity	0.7211	NPC92784
Intermediate Similarity	0.7211	NPC98424
Intermediate Similarity	0.7211	NPC470884
Intermediate Similarity	0.72	NPC471680
Intermediate Similarity	0.72	NPC209509
Intermediate Similarity	0.7181	NPC161069
Intermediate Similarity	0.7174	NPC476990
Intermediate Similarity	0.7169	NPC153554
Intermediate Similarity	0.7153	NPC255447
Intermediate Similarity	0.7153	NPC130309
Intermediate Similarity	0.7152	NPC314114
Intermediate Similarity	0.7143	NPC35996
Intermediate Similarity	0.7143	NPC127741
Intermediate Similarity	0.7134	NPC326349
Intermediate Similarity	0.7134	NPC323336
Intermediate Similarity	0.7133	NPC314388
Intermediate Similarity	0.7133	NPC111428
Intermediate Similarity	0.7133	NPC315283
Intermediate Similarity	0.7133	NPC52748
Intermediate Similarity	0.7132	NPC2265
Intermediate Similarity	0.7132	NPC239357
Intermediate Similarity	0.7124	NPC2501
Intermediate Similarity	0.7115	NPC473580
Intermediate Similarity	0.7105	NPC145113
Intermediate Similarity	0.7092	NPC22746
Intermediate Similarity	0.7087	NPC12730
Intermediate Similarity	0.7086	NPC316008
Intermediate Similarity	0.7086	NPC5620
Intermediate Similarity	0.7086	NPC313867
Intermediate Similarity	0.708	NPC169328
Intermediate Similarity	0.7071	NPC252878
Intermediate Similarity	0.7067	NPC77905
Intermediate Similarity	0.7044	NPC469902
Intermediate Similarity	0.7042	NPC47667
Intermediate Similarity	0.7039	NPC314358
Intermediate Similarity	0.7037	NPC276949
Intermediate Similarity	0.7037	NPC35850
Intermediate Similarity	0.7032	NPC300443
Intermediate Similarity	0.7032	NPC162104
Intermediate Similarity	0.7029	NPC310467
Intermediate Similarity	0.7025	NPC324850
Intermediate Similarity	0.7021	NPC46427
Intermediate Similarity	0.702	NPC476978
Intermediate Similarity	0.7019	NPC63931
Intermediate Similarity	0.7007	NPC14672
Intermediate Similarity	0.7007	NPC315276
Intermediate Similarity	0.7007	NPC285926
Intermediate Similarity	0.7007	NPC248283
Intermediate Similarity	0.7007	NPC141050
Remote Similarity	0.6994	NPC315388
Remote Similarity	0.6993	NPC138775
Remote Similarity	0.6987	NPC122590
Remote Similarity	0.6986	NPC326966
Remote Similarity	0.6985	NPC33742
Remote Similarity	0.6968	NPC475168
Remote Similarity	0.6968	NPC7817
Remote Similarity	0.6966	NPC200589
Remote Similarity	0.6957	NPC254088
Remote Similarity	0.6954	NPC139326
Remote Similarity	0.6954	NPC197682
Remote Similarity	0.6948	NPC471821
Remote Similarity	0.6948	NPC471820
Remote Similarity	0.6944	NPC319766
Remote Similarity	0.6939	NPC287401
Remote Similarity	0.6937	NPC469243
Remote Similarity	0.6937	NPC475544
Remote Similarity	0.6937	NPC469901
Remote Similarity	0.6933	NPC476259
Remote Similarity	0.6929	NPC122493
Remote Similarity	0.6929	NPC10781
Remote Similarity	0.6929	NPC324569
Remote Similarity	0.6929	NPC293628
Remote Similarity	0.6918	NPC297145
Remote Similarity	0.6918	NPC197743
Remote Similarity	0.6913	NPC68865
Remote Similarity	0.6906	NPC237420
Remote Similarity	0.6903	NPC129666
Remote Similarity	0.6887	NPC168113
Remote Similarity	0.6875	NPC322598
Remote Similarity	0.685	NPC25565
Remote Similarity	0.6849	NPC325651
Remote Similarity	0.6842	NPC176226
Remote Similarity	0.6839	NPC240848
Remote Similarity	0.6835	NPC470902
Remote Similarity	0.6821	NPC163392
Remote Similarity	0.6821	NPC4910
Remote Similarity	0.6821	NPC239762
Remote Similarity	0.6818	NPC262077
Remote Similarity	0.6812	NPC101139
Remote Similarity	0.681	NPC223207
Remote Similarity	0.6809	NPC478015
Remote Similarity	0.6809	NPC478016
Remote Similarity	0.6809	NPC302169
Remote Similarity	0.6809	NPC478014
Remote Similarity	0.6806	NPC474847
Remote Similarity	0.6797	NPC475439
Remote Similarity	0.6797	NPC473501
Remote Similarity	0.6788	NPC469904
Remote Similarity	0.6788	NPC473000
Remote Similarity	0.6783	NPC474082
Remote Similarity	0.6783	NPC175726
Remote Similarity	0.6776	NPC469427
Remote Similarity	0.6776	NPC469426
Remote Similarity	0.6774	NPC16188
Remote Similarity	0.6772	NPC56685
Remote Similarity	0.6772	NPC473341
Remote Similarity	0.677	NPC469898
Remote Similarity	0.6768	NPC290755
Remote Similarity	0.6768	NPC304074
Remote Similarity	0.6768	NPC471771
Remote Similarity	0.6768	NPC61004
Remote Similarity	0.6757	NPC246079
Remote Similarity	0.673	NPC473002
Remote Similarity	0.6728	NPC473003
Remote Similarity	0.6725	NPC477637
Remote Similarity	0.6724	NPC329731
Remote Similarity	0.672	NPC258627
Remote Similarity	0.6713	NPC27581
Remote Similarity	0.6711	NPC48202
Remote Similarity	0.6709	NPC233702
Remote Similarity	0.6707	NPC189116
Remote Similarity	0.6692	NPC476198
Remote Similarity	0.669	NPC190663
Remote Similarity	0.669	NPC4974
Remote Similarity	0.6687	NPC129486
Remote Similarity	0.6686	NPC469900
Remote Similarity	0.6667	NPC311753
Remote Similarity	0.6667	NPC62104
Remote Similarity	0.6667	NPC135121
Remote Similarity	0.6667	NPC1390
Remote Similarity	0.6667	NPC24617
Remote Similarity	0.6648	NPC122427
Remote Similarity	0.6647	NPC475123
Remote Similarity	0.6647	NPC274198
Remote Similarity	0.6647	NPC198254
Remote Similarity	0.6647	NPC276506
Remote Similarity	0.6647	NPC475204
Remote Similarity	0.6647	NPC473001
Remote Similarity	0.6645	NPC201244
Remote Similarity	0.6645	NPC477217
Remote Similarity	0.6644	NPC246913
Remote Similarity	0.6627	NPC209463
Remote Similarity	0.6627	NPC328649
Remote Similarity	0.6626	NPC471527
Remote Similarity	0.6626	NPC114806
Remote Similarity	0.6623	NPC57976
Remote Similarity	0.6622	NPC69496
Remote Similarity	0.6617	NPC88267
Remote Similarity	0.6617	NPC194390
Remote Similarity	0.6617	NPC224610
Remote Similarity	0.6617	NPC113326
Remote Similarity	0.6606	NPC217804
Remote Similarity	0.6606	NPC210377
Remote Similarity	0.6606	NPC22883

Drug Structure

NPD5323 OpenBabel08211706322D 55 55 0 0 1 0 0 0 0 0999 V2000 1.8158 -0.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -1.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7614 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2614 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2614 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2614 -6.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7614 -5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2614 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2614 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7614 -7.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2614 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7614 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7614 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2614 -8.2942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2614 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7614 -2.2321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2226 -2.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2614 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 -2.2321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7614 -9.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4135 -3.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2614 -8.2942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7614 -3.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2614 -1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 -3.0411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7614 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2614 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 -9.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2614 -10.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5181 -4.3144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 -1.4230 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.3595 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4935 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3595 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6274 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2255 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2255 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6274 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0915 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3595 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0915 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7614 -9.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7614 -7.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 -3.9921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7614 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7614 -3.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7614 -10.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 -4.9021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7614 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4935 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9576 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0915 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0915 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 14 10 1 1 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 15 25 2 3 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 21 1 1 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 18 24 2 3 0 0 0 18 28 1 0 0 0 0 19 16 1 6 0 0 0 19 26 1 0 0 0 0 19 33 1 0 0 0 0 20 29 2 0 0 0 0 20 30 1 0 0 0 0 21 31 2 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 30 49 1 0 0 0 0 32 50 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 37 40 1 0 0 0 0 38 36 1 1 0 0 0 38 39 1 0 0 0 0 38 41 1 0 0 0 0 39 42 2 0 0 0 0 39 43 1 0 0 0 0 40 51 1 0 0 0 0 40 52 1 0 0 0 0 41 53 1 0 0 0 0 41 54 1 0 0 0 0 43 55 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001314
DrugBank	DB00895
ChEMBL	CHEMBL1201779
IUPHAR/BPS
PharmaGKB	PA164754810
KEGG Drug
PubChem CID
ChEBI	59297
CAS Number	31855-75-1

Drug Properties

Molecular Weight	480.20
ALogP	-2.0093
MLogP	2.67
XLogP	1.02
HDA	10
HBD	6
Rotatable Bonds	19
TPSA	203.13
RO5 Violation	2