NPASS Natural Product

Natural Product: NPC470901

Natural Product ID:	NPC470901
Common Name:	Thiazomycin D
IUPAC Name:
Synonyms:	Thiazomycin D
Molecular Formula:	C59H55N13O18S5
Standard InCHIKey:	FXXMZEAFFCXUQR-CQWUUVDGSA-N
Standard InCHI:	InChI=1S/C59H55N13O18S5/c1-20(46(60)76)61-47(77)30-17-94-55(67-30)41-34(74)10-25-39(69-41)29-15-92-53(64-29)28-14-88-57(82)40-26-13-86-43(44(90-35-11-59(5,84)45(75)23(4)89-35)58(83)87-12-24-8-7-9-27(62-40)36(24)26)42(56-68-31(18-95-56)48(78)63-28)72-50(80)33-19-93-54(66-33)38(22(3)85-6)71-51(81)37(21(2)73)70-49(79)32-16-91-52(25)65-32/h7-10,15-19,21,23,28,35,37,42-45,62,73-75,84H,1,11-14H2,2-6H3,(H2,60,76)(H,61,77)(H,63,78)(H,70,79)(H,71,81)(H,72,80)/b38-22+/t21-,23+,28+,35+,37+,42+,43+,44+,45+,59+/m1/s1
Canonical SMILES:	CO/C(=C1/N=C(O)[C@@H](N=C(O)c2csc(n2)c2cc(O)c(nc2c2csc(n2)[C@H]2N=C(c3nc([C@@H](N=C(c4nc1sc4)O)[C@@H]1OCc4c([nH]c5c4c(COC(=O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@@](C1)(C)O)O)ccc5)C(=O)OC2)sc3)O)c1scc(n1)C(=NC(=C)C(=N)O)O)[C@H](O)C)/C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO30090	Amycolatopsis fastidiosa	Species	Pseudonocardiaceae	Bacteria				PMID[19334707]

Biological Activity

Activity Type	# Activity
MIC	16

Activity Type	# Activity
Organism	16

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.031	ug/ml	17691763
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.06	ug/ml	17691763
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MIC	=	0.02	ug/ml	15656657
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	32	ug/ml	15656657
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	0.1	ug/ml	15656657
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	0.1	ug/ml	19650637
NPT1477	Organism	Staphylococcus haemolyticus	Staphylococcus haemolyticus	MIC	=	0.06	ug/ml	22642560
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	0.03	ug/ml	22642560
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	0.1	ug/ml	22642560
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	0.03	ug/ml	22642560
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	0.1	ug/ml	22642560
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	1	ug/ml	22642560
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.1	ug/ml	17060532
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.03	ug/ml	17060532
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1	ug/ml	17060532

Similar Natural Products in NPASS

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

● The left chart: Distribution of similarity level between NPC470901 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	511
0.1-0.2	2967
0.2-0.3	9177
0.3-0.4	10748
0.4-0.5	5687
0.5-0.6	1588
0.6-0.7	198
0.7-0.8	7
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9894	High Similarity	NPC115282
0.961	High Similarity	NPC470900
0.9583	High Similarity	NPC216507
0.8627	High Similarity	NPC197881
0.8121	Intermediate Similarity	NPC140284
0.8121	Intermediate Similarity	NPC75609
0.7793	Intermediate Similarity	NPC315061
0.7653	Intermediate Similarity	NPC313966
0.7653	Intermediate Similarity	NPC314254
0.7608	Intermediate Similarity	NPC315411
0.7251	Intermediate Similarity	NPC473800
0.7073	Intermediate Similarity	NPC57453
0.7041	Intermediate Similarity	NPC165964
0.6842	Remote Similarity	NPC152620
0.6788	Remote Similarity	NPC258048
0.6749	Remote Similarity	NPC312645
0.6733	Remote Similarity	NPC315893
0.6733	Remote Similarity	NPC313587
0.6733	Remote Similarity	NPC316110
0.6667	Remote Similarity	NPC472842
0.6645	Remote Similarity	NPC53534
0.6643	Remote Similarity	NPC89508
0.6634	Remote Similarity	NPC472846
0.6622	Remote Similarity	NPC470784
0.6622	Remote Similarity	NPC470785
0.6621	Remote Similarity	NPC477516
0.6613	Remote Similarity	NPC478011
0.6613	Remote Similarity	NPC478012
0.6609	Remote Similarity	NPC475271
0.6601	Remote Similarity	NPC472436
0.6593	Remote Similarity	NPC314222
0.6593	Remote Similarity	NPC196449
0.6592	Remote Similarity	NPC314176
0.6589	Remote Similarity	NPC291609
0.6588	Remote Similarity	NPC184680
0.6588	Remote Similarity	NPC15801
0.6576	Remote Similarity	NPC182222
0.6571	Remote Similarity	NPC237901
0.6571	Remote Similarity	NPC195788
0.6564	Remote Similarity	NPC207620
0.6555	Remote Similarity	NPC124300
0.6548	Remote Similarity	NPC314056
0.6545	Remote Similarity	NPC310618
0.6544	Remote Similarity	NPC169716
0.6535	Remote Similarity	NPC478030
0.6535	Remote Similarity	NPC315499
0.6531	Remote Similarity	NPC477633
0.6523	Remote Similarity	NPC107836
0.6522	Remote Similarity	NPC475844
0.6517	Remote Similarity	NPC478141
0.6503	Remote Similarity	NPC472435
0.6492	Remote Similarity	NPC153400
0.6489	Remote Similarity	NPC260909
0.6486	Remote Similarity	NPC478013
0.6465	Remote Similarity	NPC473639
0.6455	Remote Similarity	NPC478029
0.6442	Remote Similarity	NPC315634
0.6442	Remote Similarity	NPC88923
0.6442	Remote Similarity	NPC100734
0.6436	Remote Similarity	NPC82070
0.6431	Remote Similarity	NPC244741
0.6419	Remote Similarity	NPC191489
0.6419	Remote Similarity	NPC474701
0.6404	Remote Similarity	NPC471303
0.6401	Remote Similarity	NPC79386
0.6393	Remote Similarity	NPC91868
0.6393	Remote Similarity	NPC63971
0.6388	Remote Similarity	NPC478028
0.6387	Remote Similarity	NPC284685
0.6382	Remote Similarity	NPC178858
0.6375	Remote Similarity	NPC45048
0.6369	Remote Similarity	NPC227824
0.6367	Remote Similarity	NPC476114
0.6357	Remote Similarity	NPC52254
0.6352	Remote Similarity	NPC14812
0.6349	Remote Similarity	NPC478009
0.6349	Remote Similarity	NPC472434
0.6349	Remote Similarity	NPC478010
0.6346	Remote Similarity	NPC215837
0.6344	Remote Similarity	NPC472845
0.6344	Remote Similarity	NPC279589
0.6327	Remote Similarity	NPC51388
0.6325	Remote Similarity	NPC165599
0.6317	Remote Similarity	NPC315467
0.6314	Remote Similarity	NPC89549
0.63	Remote Similarity	NPC475619
0.6296	Remote Similarity	NPC33949
0.6296	Remote Similarity	NPC274640
0.6291	Remote Similarity	NPC474183
0.6288	Remote Similarity	NPC475196
0.6282	Remote Similarity	NPC478006
0.6276	Remote Similarity	NPC477979
0.6267	Remote Similarity	NPC469594
0.6262	Remote Similarity	NPC316224
0.6258	Remote Similarity	NPC314882
0.6258	Remote Similarity	NPC101312
0.6254	Remote Similarity	NPC474688
0.625	Remote Similarity	NPC148889
0.6242	Remote Similarity	NPC194740
0.6242	Remote Similarity	NPC172355
0.6238	Remote Similarity	NPC478080
0.6233	Remote Similarity	NPC132329
0.6233	Remote Similarity	NPC469554
0.6217	Remote Similarity	NPC472207
0.6213	Remote Similarity	NPC323198
0.6213	Remote Similarity	NPC323752
0.6212	Remote Similarity	NPC314270
0.6207	Remote Similarity	NPC244856
0.6201	Remote Similarity	NPC471891
0.62	Remote Similarity	NPC469858
0.62	Remote Similarity	NPC260434
0.6199	Remote Similarity	NPC36405
0.6199	Remote Similarity	NPC85702
0.6184	Remote Similarity	NPC101350
0.6167	Remote Similarity	NPC27324
0.6167	Remote Similarity	NPC268676
0.6166	Remote Similarity	NPC478083
0.6164	Remote Similarity	NPC274842
0.6164	Remote Similarity	NPC471979
0.6164	Remote Similarity	NPC118228
0.6162	Remote Similarity	NPC229893
0.6154	Remote Similarity	NPC329982
0.6151	Remote Similarity	NPC235685
0.6151	Remote Similarity	NPC118940
0.6141	Remote Similarity	NPC21638
0.6139	Remote Similarity	NPC263937
0.6139	Remote Similarity	NPC94428
0.6139	Remote Similarity	NPC325976
0.6138	Remote Similarity	NPC314834
0.6136	Remote Similarity	NPC160898
0.6132	Remote Similarity	NPC132539
0.613	Remote Similarity	NPC469592
0.613	Remote Similarity	NPC471080
0.613	Remote Similarity	NPC477634
0.613	Remote Similarity	NPC236424
0.613	Remote Similarity	NPC306644
0.6128	Remote Similarity	NPC144452
0.6127	Remote Similarity	NPC74619
0.6126	Remote Similarity	NPC321592
0.6126	Remote Similarity	NPC54803
0.6124	Remote Similarity	NPC473312
0.612	Remote Similarity	NPC1203
0.6117	Remote Similarity	NPC469734
0.6113	Remote Similarity	NPC141454
0.6111	Remote Similarity	NPC477861
0.6109	Remote Similarity	NPC477635
0.6109	Remote Similarity	NPC477630
0.6109	Remote Similarity	NPC26543
0.6106	Remote Similarity	NPC473105
0.6102	Remote Similarity	NPC184408
0.6097	Remote Similarity	NPC314774
0.6097	Remote Similarity	NPC315126
0.6096	Remote Similarity	NPC473493
0.6094	Remote Similarity	NPC60621
0.6093	Remote Similarity	NPC14288
0.6091	Remote Similarity	NPC81175
0.609	Remote Similarity	NPC474905
0.609	Remote Similarity	NPC181081
0.6088	Remote Similarity	NPC152768
0.6088	Remote Similarity	NPC148183
0.6086	Remote Similarity	NPC39370
0.608	Remote Similarity	NPC314954
0.6076	Remote Similarity	NPC150447
0.6073	Remote Similarity	NPC207686
0.6073	Remote Similarity	NPC475720
0.6073	Remote Similarity	NPC474192
0.6073	Remote Similarity	NPC101543
0.607	Remote Similarity	NPC476493
0.6069	Remote Similarity	NPC471978
0.6068	Remote Similarity	NPC249428
0.6067	Remote Similarity	NPC153467
0.6066	Remote Similarity	NPC473187
0.6062	Remote Similarity	NPC82370
0.606	Remote Similarity	NPC95240
0.606	Remote Similarity	NPC223409
0.606	Remote Similarity	NPC322135
0.6059	Remote Similarity	NPC41501
0.6051	Remote Similarity	NPC131273
0.6051	Remote Similarity	NPC473441
0.6048	Remote Similarity	NPC477548
0.6047	Remote Similarity	NPC174788
0.6045	Remote Similarity	NPC218388
0.6042	Remote Similarity	NPC476098
0.6041	Remote Similarity	NPC251036
0.6039	Remote Similarity	NPC99891
0.6038	Remote Similarity	NPC473188
0.6034	Remote Similarity	NPC315545
0.6034	Remote Similarity	NPC314297
0.6034	Remote Similarity	NPC321428
0.6027	Remote Similarity	NPC315804
0.6027	Remote Similarity	NPC313804
0.6026	Remote Similarity	NPC41679
0.6026	Remote Similarity	NPC100547
0.6024	Remote Similarity	NPC472789
0.602	Remote Similarity	NPC473186
0.6019	Remote Similarity	NPC328928
0.6014	Remote Similarity	NPC472285
0.6014	Remote Similarity	NPC305984
0.6014	Remote Similarity	NPC293151
0.6013	Remote Similarity	NPC24370

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC470901 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	294
0.1-0.2	771
0.2-0.3	1337
0.3-0.4	2788
0.4-0.5	2811
0.5-0.6	1069
0.6-0.7	91
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6862	Remote Similarity	NPD3074	Discontinued
0.6858	Remote Similarity	NPD3328	Phase 2
0.682	Remote Similarity	NPD8284	Discontinued
0.6781	Remote Similarity	NPD8489	Phase 1
0.6732	Remote Similarity	NPD6456	Discontinued
0.67	Remote Similarity	NPD5482	Discontinued
0.6688	Remote Similarity	NPD7181	Phase 3
0.6626	Remote Similarity	NPD8421	Discontinued
0.6571	Remote Similarity	NPD8467	Approved
0.6571	Remote Similarity	NPD8465	Approved
0.6571	Remote Similarity	NPD8466	Approved
0.6567	Remote Similarity	NPD5483	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD7769	Phase 3
0.6514	Remote Similarity	NPD8253	Phase 3
0.6514	Remote Similarity	NPD7690	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD8279	Clinical (unspecified phase)
0.6495	Remote Similarity	NPD5450	Discontinued
0.6489	Remote Similarity	NPD8460	Approved
0.6489	Remote Similarity	NPD8426	Approved
0.6489	Remote Similarity	NPD8459	Approved
0.6489	Remote Similarity	NPD8425	Approved
0.6488	Remote Similarity	NPD2921	Clinical (unspecified phase)
0.6478	Remote Similarity	NPD6495	Clinical (unspecified phase)
0.6478	Remote Similarity	NPD8107	Approved
0.6471	Remote Similarity	NPD8370	Discontinued
0.6467	Remote Similarity	NPD8429	Approved
0.6467	Remote Similarity	NPD8108	Approved
0.6467	Remote Similarity	NPD8427	Approved
0.6467	Remote Similarity	NPD8428	Approved
0.6442	Remote Similarity	NPD7803	Approved
0.6419	Remote Similarity	NPD7708	Approved
0.6406	Remote Similarity	NPD7416	Clinical (unspecified phase)
0.64	Remote Similarity	NPD8349	Phase 1
0.6387	Remote Similarity	NPD7955	Approved
0.6387	Remote Similarity	NPD7956	Approved
0.6381	Remote Similarity	NPD8363	Approved
0.6381	Remote Similarity	NPD8364	Approved
0.6375	Remote Similarity	NPD8255	Phase 2
0.6341	Remote Similarity	NPD8365	Clinical (unspecified phase)
0.6331	Remote Similarity	NPD5857	Phase 3
0.6319	Remote Similarity	NPD6475	Phase 2
0.6293	Remote Similarity	NPD6627	Discontinued
0.6263	Remote Similarity	NPD8096	Phase 3
0.6263	Remote Similarity	NPD8097	Phase 3
0.6254	Remote Similarity	NPD6276	Discontinued
0.625	Remote Similarity	NPD8061	Clinical (unspecified phase)
0.6233	Remote Similarity	NPD3746	Discontinued
0.623	Remote Similarity	NPD7770	Phase 3
0.6214	Remote Similarity	NPD8101	Phase 3
0.6201	Remote Similarity	NPD6205	Discontinued
0.6199	Remote Similarity	NPD8160	Phase 2
0.6197	Remote Similarity	NPD7816	Clinical (unspecified phase)
0.6179	Remote Similarity	NPD6263	Clinical (unspecified phase)
0.6176	Remote Similarity	NPD6716	Phase 1
0.6164	Remote Similarity	NPD6023	Discontinued
0.6159	Remote Similarity	NPD6531	Approved
0.6159	Remote Similarity	NPD6530	Approved
0.6149	Remote Similarity	NPD8310	Clinical (unspecified phase)
0.6132	Remote Similarity	NPD8098	Approved
0.6126	Remote Similarity	NPD4885	Approved
0.612	Remote Similarity	NPD3263	Phase 3
0.6117	Remote Similarity	NPD5488	Discontinued
0.6117	Remote Similarity	NPD8100	Phase 3
0.6113	Remote Similarity	NPD4898	Clinical (unspecified phase)
0.6102	Remote Similarity	NPD8463	Approved
0.6094	Remote Similarity	NPD7393	Clinical (unspecified phase)
0.6093	Remote Similarity	NPD7688	Phase 1
0.6082	Remote Similarity	NPD8357	Approved
0.6074	Remote Similarity	NPD6160	Clinical (unspecified phase)
0.6066	Remote Similarity	NPD3006	Discontinued
0.6065	Remote Similarity	NPD5817	Discontinued
0.606	Remote Similarity	NPD5479	Discontinued
0.606	Remote Similarity	NPD7589	Clinical (unspecified phase)
0.6056	Remote Similarity	NPD5003	Discontinued
0.6053	Remote Similarity	NPD4373	Phase 2
0.6047	Remote Similarity	NPD5632	Approved
0.6045	Remote Similarity	NPD7868	Clinical (unspecified phase)
0.6044	Remote Similarity	NPD5050	Approved
0.6042	Remote Similarity	NPD7403	Phase 1
0.604	Remote Similarity	NPD5506	Approved
0.604	Remote Similarity	NPD5507	Approved
0.6032	Remote Similarity	NPD8247	Approved
0.6032	Remote Similarity	NPD4438	Approved
0.6032	Remote Similarity	NPD8246	Approved
0.6032	Remote Similarity	NPD7921	Approved
0.6026	Remote Similarity	NPD8102	Discontinued
0.6013	Remote Similarity	NPD7711	Discontinued
0.6013	Remote Similarity	NPD7603	Discontinued
0.6013	Remote Similarity	NPD7853	Phase 2
0.6007	Remote Similarity	NPD7703	Clinical (unspecified phase)
0.6006	Remote Similarity	NPD3986	Discontinued
0.5994	Remote Similarity	NPD7924	Phase 2
0.5994	Remote Similarity	NPD7925	Phase 2
0.5994	Remote Similarity	NPD8358	Approved
0.5993	Remote Similarity	NPD8109	Clinical (unspecified phase)
0.5993	Remote Similarity	NPD4958	Clinical (unspecified phase)
0.5993	Remote Similarity	NPD7268	Clinical (unspecified phase)
0.598	Remote Similarity	NPD2951	Discontinued
0.5979	Remote Similarity	NPD7946	Pre-registration
0.5973	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.5967	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.5967	Remote Similarity	NPD7797	Approved
0.5967	Remote Similarity	NPD7796	Approved
0.5966	Remote Similarity	NPD56	Approved
0.5966	Remote Similarity	NPD8283	Approved
0.5966	Remote Similarity	NPD8282	Approved
0.5964	Remote Similarity	NPD8524	Approved
0.5962	Remote Similarity	NPD8468	Phase 2
0.5959	Remote Similarity	NPD8423	Phase 2
0.5959	Remote Similarity	NPD8399	Phase 1
0.5957	Remote Similarity	NPD6756	Phase 1
0.5956	Remote Similarity	NPD5867	Clinical (unspecified phase)
0.5954	Remote Similarity	NPD4952	Phase 3
0.5948	Remote Similarity	NPD7951	Approved
0.5948	Remote Similarity	NPD7789	Approved
0.5948	Remote Similarity	NPD7952	Approved
0.5948	Remote Similarity	NPD7950	Approved
0.5948	Remote Similarity	NPD7790	Approved
0.5948	Remote Similarity	NPD7953	Approved
0.5948	Remote Similarity	NPD7791	Approved
0.5946	Remote Similarity	NPD5417	Clinical (unspecified phase)
0.5946	Remote Similarity	NPD4897	Phase 2
0.5942	Remote Similarity	NPD3488	Phase 1
0.5942	Remote Similarity	NPD8157	Clinical (unspecified phase)
0.5941	Remote Similarity	NPD8430	Approved
0.5939	Remote Similarity	NPD7941	Phase 3
0.5938	Remote Similarity	NPD5922	Phase 3
0.5935	Remote Similarity	NPD7417	Discontinued
0.5934	Remote Similarity	NPD7284	Clinical (unspecified phase)
0.5928	Remote Similarity	NPD7807	Clinical (unspecified phase)
0.5927	Remote Similarity	NPD3925	Approved
0.5926	Remote Similarity	NPD7496	Phase 2
0.5916	Remote Similarity	NPD8525	Approved
0.5914	Remote Similarity	NPD8356	Approved
0.5905	Remote Similarity	NPD6525	Clinical (unspecified phase)
0.5903	Remote Similarity	NPD4561	Discontinued
0.5902	Remote Similarity	NPD5022	Discontinued
0.5902	Remote Similarity	NPD7655	Discontinued
0.5901	Remote Similarity	NPD4884	Discovery
0.5899	Remote Similarity	NPD4926	Clinical (unspecified phase)
0.5899	Remote Similarity	NPD2311	Clinical (unspecified phase)
0.5898	Remote Similarity	NPD4502	Phase 2
0.5896	Remote Similarity	NPD7558	Phase 2
0.5894	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.5893	Remote Similarity	NPD7772	Phase 3
0.5888	Remote Similarity	NPD6558	Phase 1
0.5888	Remote Similarity	NPD7731	Approved
0.5888	Remote Similarity	NPD4086	Phase 1
0.5888	Remote Similarity	NPD6977	Clinical (unspecified phase)
0.5888	Remote Similarity	NPD7730	Approved
0.5888	Remote Similarity	NPD6978	Phase 2
0.5886	Remote Similarity	NPD6503	Clinical (unspecified phase)
0.5878	Remote Similarity	NPD5452	Phase 2
0.5877	Remote Similarity	NPD8329	Phase 3
0.5876	Remote Similarity	NPD2920	Discontinued
0.5875	Remote Similarity	NPD6246	Approved
0.5872	Remote Similarity	NPD5018	Phase 3
0.5868	Remote Similarity	NPD1955	Discontinued
0.5867	Remote Similarity	NPD6770	Approved
0.5864	Remote Similarity	NPD4442	Phase 2
0.5861	Remote Similarity	NPD6995	Phase 1
0.586	Remote Similarity	NPD8359	Phase 2
0.5855	Remote Similarity	NPD5640	Discontinued
0.5854	Remote Similarity	NPD7873	Clinical (unspecified phase)
0.5854	Remote Similarity	NPD7691	Clinical (unspecified phase)
0.5853	Remote Similarity	NPD8327	Clinical (unspecified phase)
0.5853	Remote Similarity	NPD8326	Phase 3
0.5853	Remote Similarity	NPD8325	Phase 3
0.585	Remote Similarity	NPD7824	Approved
0.5849	Remote Similarity	NPD5532	Phase 2
0.5845	Remote Similarity	NPD2565	Phase 2
0.5845	Remote Similarity	NPD5416	Discontinued
0.5845	Remote Similarity	NPD2564	Approved
0.5844	Remote Similarity	NPD5040	Clinical (unspecified phase)
0.5839	Remote Similarity	NPD4667	Clinical (unspecified phase)
0.5836	Remote Similarity	NPD4901	Clinical (unspecified phase)
0.5831	Remote Similarity	NPD8442	Discontinued
0.5831	Remote Similarity	NPD6962	Phase 2
0.5831	Remote Similarity	NPD7806	Phase 2
0.5822	Remote Similarity	NPD6976	Clinical (unspecified phase)
0.5822	Remote Similarity	NPD7271	Approved
0.5819	Remote Similarity	NPD2433	Clinical (unspecified phase)
0.5818	Remote Similarity	NPD6724	Clinical (unspecified phase)
0.5817	Remote Similarity	NPD7781	Approved
0.5817	Remote Similarity	NPD7780	Approved
0.5816	Remote Similarity	NPD8322	Phase 2
0.5815	Remote Similarity	NPD8116	Phase 3
0.5815	Remote Similarity	NPD8117	Approved
0.5814	Remote Similarity	NPD7194	Discontinued
0.5812	Remote Similarity	NPD5151	Clinical (unspecified phase)
0.5806	Remote Similarity	NPD6745	Discontinued
0.5803	Remote Similarity	NPD8289	Discontinued
0.5801	Remote Similarity	NPD7025	Clinical (unspecified phase)
0.58	Remote Similarity	NPD5164	Discontinued
0.5795	Remote Similarity	NPD6717	Clinical (unspecified phase)
0.5793	Remote Similarity	NPD6741	Clinical (unspecified phase)
0.5793	Remote Similarity	NPD4850	Phase 1
0.5793	Remote Similarity	NPD8396	Approved
0.5793	Remote Similarity	NPD8395	Approved
0.5791	Remote Similarity	NPD7468	Clinical (unspecified phase)

Structure

NPC470901 OpenBabel07101718282D 95106 0 0 1 0 0 0 0 0999 V2000 -7.5848 -0.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9797 -2.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 -2.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4886 5.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0665 4.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 -1.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7385 -1.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 -0.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1938 -0.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9268 0.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 3.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 -0.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 0.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6488 2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2348 2.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4022 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7186 2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 2.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5344 -0.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8868 -2.2764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1454 -1.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 4.6875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1477 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5112 0.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0406 0.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 -0.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3214 3.1136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5739 1.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0564 1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7339 3.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5567 -0.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0599 0.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4366 0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 3.2071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7195 -0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0015 -1.2952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5731 -0.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6054 0.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7625 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5308 0.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 2.4209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4046 1.6790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0607 1.2340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7776 5.1827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7734 -1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0060 0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 3.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 -1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 1.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 -1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2963 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7747 2.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4591 1.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 2.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3387 1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9214 4.6901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0628 -2.4415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2450 -0.1106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8175 -0.0663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 3.2992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6714 1.8331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 -0.5779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0343 0.3554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2780 0.5120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2241 3.1136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1152 1.0753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 -1.2952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 -0.9266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 1.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6791 -2.8663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1933 -0.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 6.1706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7229 -2.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7166 1.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 4.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 -2.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 1.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1357 -2.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1161 0.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1981 0.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 5.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 1.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6550 1.7060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6308 3.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 2.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7720 -0.0185 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7409 3.0209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 0.2492 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7313 2.0140 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 2.5194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 3 22 1 0 0 0 0 6 85 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 24 1 0 0 0 0 9 27 2 0 0 0 0 10 25 2 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 59 1 0 0 0 0 12 24 1 0 0 0 0 12 87 1 0 0 0 0 13 26 1 0 0 0 0 13 86 1 0 0 0 0 14 88 1 0 0 0 0 15 29 2 0 0 0 0 15 92 1 0 0 0 0 16 32 2 0 0 0 0 16 91 1 0 0 0 0 17 30 2 0 0 0 0 17 94 1 0 0 0 0 18 31 2 0 0 0 0 18 95 1 0 0 0 0 19 33 2 0 0 0 0 19 93 1 0 0 0 0 20 46 1 0 0 0 0 20 61 1 0 0 0 0 21 2 1 1 0 0 0 21 73 1 0 0 0 0 22 38 2 0 0 0 0 22 85 1 0 0 0 0 23 4 1 6 0 0 0 23 45 1 0 0 0 0 23 89 1 0 0 0 0 24 36 2 0 0 0 0 25 39 1 0 0 0 0 25 52 1 0 0 0 0 26 36 1 0 0 0 0 26 40 2 0 0 0 0 27 36 1 0 0 0 0 27 62 1 0 0 0 0 28 14 1 6 0 0 0 28 53 1 0 0 0 0 28 63 1 0 0 0 0 29 39 1 0 0 0 0 29 64 1 0 0 0 0 30 47 1 0 0 0 0 30 67 1 0 0 0 0 31 48 1 0 0 0 0 31 68 1 0 0 0 0 32 49 1 0 0 0 0 32 65 1 0 0 0 0 33 50 1 0 0 0 0 33 66 1 0 0 0 0 34 41 2 0 0 0 0 34 74 1 0 0 0 0 35 89 1 0 0 0 0 35 90 1 1 0 0 0 37 21 1 6 0 0 0 37 51 1 0 0 0 0 37 70 1 0 0 0 0 38 54 1 0 0 0 0 38 71 1 0 0 0 0 39 69 2 0 0 0 0 40 57 1 0 0 0 0 40 62 1 0 0 0 0 41 55 1 0 0 0 0 41 69 1 0 0 0 0 42 43 1 0 0 0 0 42 56 1 1 0 0 0 42 72 1 0 0 0 0 43 44 1 0 0 0 0 43 86 1 1 0 0 0 44 58 1 0 0 0 0 44 90 1 6 0 0 0 45 59 1 1 0 0 0 45 75 1 0 0 0 0 46 60 2 0 0 0 0 46 76 1 0 0 0 0 47 61 2 3 0 0 0 47 77 1 0 0 0 0 48 63 2 3 0 0 0 48 78 1 0 0 0 0 49 70 2 3 0 0 0 49 79 1 0 0 0 0 50 72 2 3 0 0 0 50 80 1 0 0 0 0 51 71 2 3 0 0 0 51 81 1 0 0 0 0 52 65 2 0 0 0 0 52 91 1 0 0 0 0 53 64 2 0 0 0 0 53 92 1 0 0 0 0 54 66 2 0 0 0 0 54 93 1 0 0 0 0 55 67 2 0 0 0 0 55 94 1 0 0 0 0 56 68 2 0 0 0 0 56 95 1 0 0 0 0 57 82 2 0 0 0 0 57 88 1 0 0 0 0 58 83 2 0 0 0 0 58 87 1 0 0 0 0 59 5 1 1 0 0 0 59 84 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL2304272
ZINC

Physicochemical Properties

Molecular Weight:	1393.24
ALogP:	-0.9247
MLogP:	3.99
XLogP:	4.173
# Rotatable Bonds:	23
Polar Surface Area:	611.8
# H-Bond Aceptor:	30
# H-Bond Donor:	12
# Rings:	12
# Heavy Atoms:	95

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General Info & Identifiers & Properties
Structure MOL file
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