NPASS drugs

Drug Information

Drug ID:	NPD7677
Drug Name:	dual-action antibiotics, Roche
Molecular Formula:	C32H31FN8O10S2
Canonical SMILES:	CO/N=C(/c1csc(=N)[nH]1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)N1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O)O
Standard InCHI:	InChI=1S/C32H31FN8O10S2/c1-50-37-22(19-13-53-31(34)35-19)26(43)36-23-27(44)41-24(30(47)48)14(12-52-28(23)41)11-51-32(49)39-6-4-38(5-7-39)21-9-20-16(8-18(21)33)25(42)17(29(45)46)10-40(20)15-2-3-15/h8-10,13,15,23,28H,2-7,11-12H2,1H3,(H2,34,35)(H,36,43)(H,45,46)(H,47,48)/b37-22-/t23-,28-/m1/s1
Standard InCHIKey:	FPMYMKJOKAOQMT-YJNBQFBBSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7677

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	288
0.1-0.2	2213
0.2-0.3	10773
0.3-0.4	13123
0.4-0.5	2857
0.5-0.6	1562
0.6-0.7	73
0.7-0.8	1
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	0.717	NPC292265
Remote Similarity	0.6852	NPC318183
Remote Similarity	0.6624	NPC329567
Remote Similarity	0.6624	NPC330683
Remote Similarity	0.6582	NPC470786
Remote Similarity	0.6582	NPC471155
Remote Similarity	0.6577	NPC14849
Remote Similarity	0.6564	NPC473815
Remote Similarity	0.6555	NPC270241
Remote Similarity	0.6547	NPC147298
Remote Similarity	0.6547	NPC182057
Remote Similarity	0.6547	NPC131450
Remote Similarity	0.654	NPC225400
Remote Similarity	0.6516	NPC248601
Remote Similarity	0.6513	NPC472538
Remote Similarity	0.6486	NPC328611
Remote Similarity	0.6476	NPC316141
Remote Similarity	0.6475	NPC244425
Remote Similarity	0.6475	NPC15384
Remote Similarity	0.6475	NPC471197
Remote Similarity	0.6449	NPC471198
Remote Similarity	0.6435	NPC471195
Remote Similarity	0.6435	NPC471196
Remote Similarity	0.6413	NPC248862
Remote Similarity	0.6387	NPC295548
Remote Similarity	0.6368	NPC472540
Remote Similarity	0.6368	NPC472539
Remote Similarity	0.6368	NPC470787
Remote Similarity	0.635	NPC315893
Remote Similarity	0.635	NPC313587
Remote Similarity	0.635	NPC316110
Remote Similarity	0.6349	NPC285192
Remote Similarity	0.6345	NPC478141
Remote Similarity	0.634	NPC472541
Remote Similarity	0.634	NPC472542
Remote Similarity	0.633	NPC154478
Remote Similarity	0.6318	NPC138293
Remote Similarity	0.6318	NPC113056
Remote Similarity	0.6311	NPC475607
Remote Similarity	0.6287	NPC106118
Remote Similarity	0.6286	NPC471741
Remote Similarity	0.6283	NPC474081
Remote Similarity	0.6267	NPC475594
Remote Similarity	0.6259	NPC472789
Remote Similarity	0.6256	NPC474041
Remote Similarity	0.6244	NPC328270
Remote Similarity	0.6239	NPC84317
Remote Similarity	0.6234	NPC98864
Remote Similarity	0.6224	NPC473239
Remote Similarity	0.6211	NPC477516
Remote Similarity	0.6184	NPC475761
Remote Similarity	0.6171	NPC189116
Remote Similarity	0.616	NPC475609
Remote Similarity	0.6157	NPC475685
Remote Similarity	0.6145	NPC477416
Remote Similarity	0.614	NPC13470
Remote Similarity	0.6135	NPC478007
Remote Similarity	0.6134	NPC471199
Remote Similarity	0.6109	NPC248782
Remote Similarity	0.6087	NPC478008
Remote Similarity	0.6082	NPC470491
Remote Similarity	0.6078	NPC97584
Remote Similarity	0.6071	NPC471130
Remote Similarity	0.604	NPC471192
Remote Similarity	0.6039	NPC115588
Remote Similarity	0.6037	NPC185172
Remote Similarity	0.6031	NPC151171
Remote Similarity	0.6025	NPC469563
Remote Similarity	0.6017	NPC192674
Remote Similarity	0.6009	NPC27904
Remote Similarity	0.6009	NPC302235
Remote Similarity	0.6	NPC478012
Remote Similarity	0.6	NPC478011
Remote Similarity	0.6	NPC471191
Remote Similarity	0.5991	NPC472118
Remote Similarity	0.5984	NPC153980
Remote Similarity	0.5984	NPC471194
Remote Similarity	0.5984	NPC471193
Remote Similarity	0.5984	NPC6865
Remote Similarity	0.5982	NPC293458
Remote Similarity	0.5982	NPC88970
Remote Similarity	0.5979	NPC314176
Remote Similarity	0.5978	NPC314056
Remote Similarity	0.5976	NPC147983
Remote Similarity	0.5976	NPC177996
Remote Similarity	0.5968	NPC220594
Remote Similarity	0.5968	NPC469562
Remote Similarity	0.5967	NPC471944
Remote Similarity	0.5951	NPC469578
Remote Similarity	0.5947	NPC315388
Remote Similarity	0.5944	NPC72956
Remote Similarity	0.594	NPC471742
Remote Similarity	0.5932	NPC14994
Remote Similarity	0.5929	NPC470069
Remote Similarity	0.5929	NPC52059
Remote Similarity	0.5918	NPC476252
Remote Similarity	0.5917	NPC202812
Remote Similarity	0.5914	NPC478013
Remote Similarity	0.5914	NPC122886
Remote Similarity	0.5911	NPC469577
Remote Similarity	0.5911	NPC475410
Remote Similarity	0.5905	NPC99043
Remote Similarity	0.5905	NPC218594
Remote Similarity	0.5905	NPC475094
Remote Similarity	0.5904	NPC191817
Remote Similarity	0.5904	NPC475359
Remote Similarity	0.5903	NPC472114
Remote Similarity	0.5903	NPC472115
Remote Similarity	0.59	NPC89987
Remote Similarity	0.5897	NPC470317
Remote Similarity	0.589	NPC150308
Remote Similarity	0.5887	NPC478005
Remote Similarity	0.5882	NPC313293
Remote Similarity	0.5882	NPC117032
Remote Similarity	0.5877	NPC224970
Remote Similarity	0.5877	NPC167724
Remote Similarity	0.5877	NPC223595
Remote Similarity	0.5873	NPC477979
Remote Similarity	0.5872	NPC285923
Remote Similarity	0.5862	NPC186669
Remote Similarity	0.5858	NPC129909
Remote Similarity	0.5848	NPC123241
Remote Similarity	0.5848	NPC61013
Remote Similarity	0.5847	NPC478075
Remote Similarity	0.5844	NPC469726
Remote Similarity	0.5844	NPC329338
Remote Similarity	0.5844	NPC470548
Remote Similarity	0.5841	NPC476231
Remote Similarity	0.584	NPC284706
Remote Similarity	0.5833	NPC317752
Remote Similarity	0.583	NPC159963
Remote Similarity	0.5826	NPC472116
Remote Similarity	0.5822	NPC263709
Remote Similarity	0.5822	NPC36495
Remote Similarity	0.5822	NPC63210
Remote Similarity	0.5822	NPC310403
Remote Similarity	0.5822	NPC243673
Remote Similarity	0.5822	NPC97380
Remote Similarity	0.5822	NPC193410
Remote Similarity	0.5822	NPC148468
Remote Similarity	0.5819	NPC471743
Remote Similarity	0.5818	NPC300596
Remote Similarity	0.5818	NPC237649
Remote Similarity	0.5817	NPC63279
Remote Similarity	0.5814	NPC64216
Remote Similarity	0.5806	NPC471680
Remote Similarity	0.5801	NPC21752
Remote Similarity	0.5801	NPC293255
Remote Similarity	0.5801	NPC210415
Remote Similarity	0.5801	NPC181138
Remote Similarity	0.5801	NPC276993
Remote Similarity	0.5801	NPC298851
Remote Similarity	0.5799	NPC324445
Remote Similarity	0.5796	NPC474058
Remote Similarity	0.5796	NPC248117
Remote Similarity	0.5795	NPC297642
Remote Similarity	0.5794	NPC318299
Remote Similarity	0.5789	NPC143325
Remote Similarity	0.5787	NPC471164
Remote Similarity	0.5785	NPC19692
Remote Similarity	0.5785	NPC220151
Remote Similarity	0.578	NPC470822
Remote Similarity	0.578	NPC314186
Remote Similarity	0.5779	NPC475196
Remote Similarity	0.5779	NPC476143
Remote Similarity	0.5778	NPC153694
Remote Similarity	0.5778	NPC211525
Remote Similarity	0.5774	NPC316405
Remote Similarity	0.5772	NPC469732
Remote Similarity	0.5769	NPC6974
Remote Similarity	0.5766	NPC329833
Remote Similarity	0.5766	NPC314223
Remote Similarity	0.5765	NPC312645
Remote Similarity	0.5764	NPC182131
Remote Similarity	0.5764	NPC214960
Remote Similarity	0.5764	NPC279527
Remote Similarity	0.576	NPC475259
Remote Similarity	0.5755	NPC123395
Remote Similarity	0.5753	NPC315061
Remote Similarity	0.5751	NPC203202
Remote Similarity	0.5751	NPC14812
Remote Similarity	0.5751	NPC264482
Remote Similarity	0.5747	NPC186351
Remote Similarity	0.5745	NPC153554
Remote Similarity	0.5745	NPC166169
Remote Similarity	0.5745	NPC472999
Remote Similarity	0.5743	NPC313345
Remote Similarity	0.5743	NPC313796
Remote Similarity	0.5743	NPC315638
Remote Similarity	0.5743	NPC470490
Remote Similarity	0.5743	NPC314855
Remote Similarity	0.5739	NPC313966
Remote Similarity	0.5739	NPC315411
Remote Similarity	0.5739	NPC314254
Remote Similarity	0.5738	NPC469736
Remote Similarity	0.5727	NPC478039
Remote Similarity	0.5726	NPC92803
Remote Similarity	0.5726	NPC203628
Remote Similarity	0.5726	NPC14325
Remote Similarity	0.5726	NPC25401

Drug Structure

NPD7677 OpenBabel08211712032D 58 64 0 0 1 0 0 0 0 0999 V2000 -2.8978 -1.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0263 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0263 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 -4.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 -3.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 -2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.2583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 -5.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 -5.8841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 -4.2561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 -2.2247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5263 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5263 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -3.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1244 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2583 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -2.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -5.5136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2784 -6.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -3.7115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -3.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3923 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 38 1 0 0 0 0 5 7 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 7 39 1 0 0 0 0 8 16 2 0 0 0 0 8 18 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 17 2 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 51 1 0 0 0 0 12 14 1 0 0 0 0 12 52 1 0 0 0 0 13 19 2 0 0 0 0 13 53 1 0 0 0 0 14 24 2 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 25 1 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 20 40 1 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 37 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 36 1 1 0 0 0 24 30 1 0 0 0 0 24 41 1 0 0 0 0 25 42 2 0 0 0 0 26 36 2 3 0 0 0 26 43 1 0 0 0 0 27 41 1 0 0 0 0 27 44 2 0 0 0 0 28 41 1 0 0 0 0 28 52 1 1 0 0 0 29 45 2 0 0 0 0 29 46 1 0 0 0 0 30 47 2 0 0 0 0 30 48 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 31 53 1 0 0 0 0 32 39 1 0 0 0 0 32 49 2 0 0 0 0 32 51 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 37 50 1 0 0 0 0 43 56 1 0 0 0 0 46 57 1 0 0 0 0 48 58 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014072
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	770.16
ALogP	-1.4772
MLogP	2.67
XLogP	2.736
HDA	16
HBD	5
Rotatable Bonds	17
TPSA	288.66
RO5 Violation	2