NPASS Natural Product

Natural Product: NPC473628

Natural Product ID:	NPC473628
Common Name:	Dihydrodiscorhabdin C
IUPAC Name:
Synonyms:	3-Dihydrodiscorhabdin C; 3-Hydroxydihydrodiscorhabdin; Dihydrodiscorhabdin C
Molecular Formula:	C18H15Br2N3O2
Standard InCHIKey:	PYSBSZHLMZJQFU-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H15Br2N3O2/c19-9-5-18(6-10(20)16(9)24)2-4-22-15-12(18)13-11-8(1-3-21-13)7-23-14(11)17(15)25/h5-7,16,22-24H,1-4H2
Canonical SMILES:	BrC1=CC2(CCNC3=C2C2=NCCc4c2c(C3=O)[nH]c4)C=C(C1O)Br
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Collection Location	Reference
NPO32524	latrunculid sponges	Species	NA	NA	South African	PMID[15332840]
NPO13341	Bryopsis pennata	Species	Bryopsidaceae	Eukaryota	Hawaiian	PMID[19916528]
NPO33184	sceptrella sp.	Species	Latrunculiidae	Eukaryota	Korea	PMID[20055495]
NPO32733	latrunculia sp.	Species	Latrunculiidae	Eukaryota		PMID[20337497]

Biological Activity

Activity Type	# Activity
IC50	7
MIC	7
Others	7

Activity Type	# Activity
Cell Line	3
Individual Protein	5
Organism	11
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	14000	nM	20958014
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	100	ug/ml	23327668
NPT1821	Individual Protein	Sortase	Staphylococcus aureus	IC50	>	300000	nM	PubChem BioAssay data set
NPT247	Individual Protein	Endothelin receptor ET-A	Homo sapiens	Activity	=	100	%	12502308
NPT2	Others	Unspecified		Ratio IC50	=	75		16480866
NPT111	Cell Line	K562	Homo sapiens	IC50	=	20200	nM	15646539
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	100	ug/ml	17279798
NPT1190	Organism	Salmonella enterica	Salmonella enterica	MIC	>	100	ug/ml	10096858
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	13000	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	323	nM	26508549
NPT766	Organism	Proteus vulgaris	Proteus vulgaris	MIC	>	100	ug/ml	PubChem BioAssay data set
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	100	ug/ml	15711537
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	9800	nM	3236005
NPT191	Organism	Hepatitis C virus	Hepatitis C virus	EC90	<	10	nM	11929285
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	100	ug/ml	23634786
NPT267	Individual Protein	Neuropeptide Y receptor type 1	Homo sapiens	Activity	=	29	%	26351042
NPT267	Individual Protein	Neuropeptide Y receptor type 1	Homo sapiens	Activity	=	82	%	26351042
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	170	nM	11430019
NPT247	Individual Protein	Endothelin receptor ET-A	Homo sapiens	Activity	=	100	%	19425589
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	130	nM	18543965
NPT2	Others	Unspecified		Ratio IC50	=	58		DrugMatrix in vivo data: Hematology

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 NPC473628 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	247
0.1-0.2	1976
0.2-0.3	10610
0.3-0.4	13839
0.4-0.5	2027
0.5-0.6	1512
0.6-0.7	610
0.7-0.8	48
0.8-0.85	8
0.85-0.9	6
0.9-0.95	5
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9822	High Similarity	NPC475874
0.9349	High Similarity	NPC234403
0.9244	High Similarity	NPC474258
0.9235	High Similarity	NPC79777
0.9138	High Similarity	NPC473946
0.9012	High Similarity	NPC182940
0.8994	High Similarity	NPC262338
0.8973	High Similarity	NPC143075
0.8674	High Similarity	NPC225622
0.8674	High Similarity	NPC477414
0.8674	High Similarity	NPC221726
0.8563	High Similarity	NPC186068
0.8407	Intermediate Similarity	NPC268966
0.8398	Intermediate Similarity	NPC23476
0.8398	Intermediate Similarity	NPC474259
0.8398	Intermediate Similarity	NPC477415
0.8266	Intermediate Similarity	NPC274981
0.8092	Intermediate Similarity	NPC474492
0.8059	Intermediate Similarity	NPC471655
0.802	Intermediate Similarity	NPC477413
0.7943	Intermediate Similarity	NPC470680
0.7943	Intermediate Similarity	NPC100104
0.7938	Intermediate Similarity	NPC469563
0.7755	Intermediate Similarity	NPC88115
0.7754	Intermediate Similarity	NPC469359
0.7744	Intermediate Similarity	NPC106757
0.7739	Intermediate Similarity	NPC220594
0.7739	Intermediate Similarity	NPC469562
0.7676	Intermediate Similarity	NPC477042
0.763	Intermediate Similarity	NPC100726
0.7629	Intermediate Similarity	NPC477044
0.7629	Intermediate Similarity	NPC477041
0.7577	Intermediate Similarity	NPC74153
0.755	Intermediate Similarity	NPC469578
0.7543	Intermediate Similarity	NPC473878
0.7538	Intermediate Similarity	NPC476143
0.7513	Intermediate Similarity	NPC473821
0.75	Intermediate Similarity	NPC477045
0.75	Intermediate Similarity	NPC217021
0.75	Intermediate Similarity	NPC470679
0.7486	Intermediate Similarity	NPC102664
0.745	Intermediate Similarity	NPC175602
0.74	Intermediate Similarity	NPC477043
0.734	Intermediate Similarity	NPC61038
0.7327	Intermediate Similarity	NPC475410
0.7327	Intermediate Similarity	NPC469577
0.731	Intermediate Similarity	NPC167710
0.731	Intermediate Similarity	NPC78767
0.731	Intermediate Similarity	NPC473814
0.7282	Intermediate Similarity	NPC47190
0.7264	Intermediate Similarity	NPC476252
0.726	Intermediate Similarity	NPC477416
0.7259	Intermediate Similarity	NPC292361
0.7258	Intermediate Similarity	NPC302647
0.7216	Intermediate Similarity	NPC209917
0.7208	Intermediate Similarity	NPC93390
0.7198	Intermediate Similarity	NPC207866
0.715	Intermediate Similarity	NPC469544
0.7105	Intermediate Similarity	NPC284775
0.7098	Intermediate Similarity	NPC477003
0.7094	Intermediate Similarity	NPC98715
0.7079	Intermediate Similarity	NPC300183
0.7067	Intermediate Similarity	NPC110182
0.7065	Intermediate Similarity	NPC477004
0.7043	Intermediate Similarity	NPC71132
0.7033	Intermediate Similarity	NPC209362
0.7016	Intermediate Similarity	NPC157583
0.7	Intermediate Similarity	NPC123906
0.699	Remote Similarity	NPC225821
0.699	Remote Similarity	NPC46225
0.6984	Remote Similarity	NPC6982
0.6978	Remote Similarity	NPC251391
0.6957	Remote Similarity	NPC127677
0.6957	Remote Similarity	NPC213914
0.6957	Remote Similarity	NPC258062
0.695	Remote Similarity	NPC202812
0.6907	Remote Similarity	NPC191415
0.69	Remote Similarity	NPC304203
0.6897	Remote Similarity	NPC237414
0.6884	Remote Similarity	NPC476460
0.6878	Remote Similarity	NPC328318
0.6878	Remote Similarity	NPC328596
0.6872	Remote Similarity	NPC102755
0.6869	Remote Similarity	NPC269270
0.6862	Remote Similarity	NPC42372
0.6862	Remote Similarity	NPC233380
0.685	Remote Similarity	NPC216550
0.6847	Remote Similarity	NPC475635
0.6842	Remote Similarity	NPC271862
0.6837	Remote Similarity	NPC14686
0.6837	Remote Similarity	NPC110158
0.6834	Remote Similarity	NPC154339
0.6825	Remote Similarity	NPC151976
0.6825	Remote Similarity	NPC87856
0.6816	Remote Similarity	NPC326422
0.6816	Remote Similarity	NPC267343
0.6811	Remote Similarity	NPC74357
0.6806	Remote Similarity	NPC470498
0.6804	Remote Similarity	NPC11126
0.6804	Remote Similarity	NPC176199
0.6804	Remote Similarity	NPC215795
0.6802	Remote Similarity	NPC311282
0.68	Remote Similarity	NPC291517
0.6792	Remote Similarity	NPC267965
0.6784	Remote Similarity	NPC103119
0.6782	Remote Similarity	NPC195239
0.6782	Remote Similarity	NPC157828
0.678	Remote Similarity	NPC252338
0.6776	Remote Similarity	NPC472285
0.6772	Remote Similarity	NPC115232
0.6751	Remote Similarity	NPC228835
0.675	Remote Similarity	NPC83111
0.6749	Remote Similarity	NPC11445
0.6745	Remote Similarity	NPC471194
0.6745	Remote Similarity	NPC471193
0.674	Remote Similarity	NPC159856
0.674	Remote Similarity	NPC467188
0.6739	Remote Similarity	NPC70406
0.6737	Remote Similarity	NPC474696
0.6736	Remote Similarity	NPC293216
0.6731	Remote Similarity	NPC327592
0.6729	Remote Similarity	NPC471192
0.6729	Remote Similarity	NPC132211
0.6725	Remote Similarity	NPC477418
0.6725	Remote Similarity	NPC477420
0.6718	Remote Similarity	NPC213468
0.6716	Remote Similarity	NPC227582
0.6705	Remote Similarity	NPC23215
0.6702	Remote Similarity	NPC473706
0.6702	Remote Similarity	NPC70949
0.67	Remote Similarity	NPC255909
0.67	Remote Similarity	NPC294693
0.6699	Remote Similarity	NPC269203
0.6699	Remote Similarity	NPC166209
0.6699	Remote Similarity	NPC13456
0.6699	Remote Similarity	NPC317373
0.6699	Remote Similarity	NPC77241
0.6685	Remote Similarity	NPC24678
0.6685	Remote Similarity	NPC313889
0.6685	Remote Similarity	NPC105818
0.6684	Remote Similarity	NPC73994
0.6683	Remote Similarity	NPC317701
0.6667	Remote Similarity	NPC68354
0.6667	Remote Similarity	NPC77061
0.6667	Remote Similarity	NPC151939
0.6667	Remote Similarity	NPC105811
0.6667	Remote Similarity	NPC237188
0.6667	Remote Similarity	NPC75135
0.6651	Remote Similarity	NPC203614
0.6651	Remote Similarity	NPC204491
0.665	Remote Similarity	NPC474318
0.665	Remote Similarity	NPC268744
0.665	Remote Similarity	NPC153123
0.665	Remote Similarity	NPC278434
0.665	Remote Similarity	NPC475914
0.665	Remote Similarity	NPC474767
0.665	Remote Similarity	NPC220797
0.665	Remote Similarity	NPC17059
0.665	Remote Similarity	NPC201266
0.6649	Remote Similarity	NPC149155
0.6649	Remote Similarity	NPC80681
0.6649	Remote Similarity	NPC37268
0.6649	Remote Similarity	NPC203468
0.6649	Remote Similarity	NPC110500
0.6649	Remote Similarity	NPC275305
0.6649	Remote Similarity	NPC37423
0.6636	Remote Similarity	NPC470703
0.6635	Remote Similarity	NPC260900
0.6634	Remote Similarity	NPC475286
0.6634	Remote Similarity	NPC174281
0.6633	Remote Similarity	NPC283219
0.6633	Remote Similarity	NPC126709
0.6633	Remote Similarity	NPC99939
0.6633	Remote Similarity	NPC55772
0.6633	Remote Similarity	NPC308931
0.6633	Remote Similarity	NPC248041
0.662	Remote Similarity	NPC82370
0.662	Remote Similarity	NPC72956
0.6617	Remote Similarity	NPC75544
0.6615	Remote Similarity	NPC78020
0.6615	Remote Similarity	NPC267885
0.6602	Remote Similarity	NPC34837
0.6602	Remote Similarity	NPC131887
0.6601	Remote Similarity	NPC472292
0.66	Remote Similarity	NPC315555
0.6598	Remote Similarity	NPC80528
0.6598	Remote Similarity	NPC271927
0.6596	Remote Similarity	NPC469762
0.6589	Remote Similarity	NPC470702
0.6589	Remote Similarity	NPC207020
0.6589	Remote Similarity	NPC473218
0.6589	Remote Similarity	NPC6865
0.6589	Remote Similarity	NPC153980
0.6587	Remote Similarity	NPC471944
0.6585	Remote Similarity	NPC179701
0.6583	Remote Similarity	NPC207851
0.6582	Remote Similarity	NPC83774
0.6578	Remote Similarity	NPC470507
0.6575	Remote Similarity	NPC58268
0.6575	Remote Similarity	NPC114033

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473628 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	170
0.1-0.2	615
0.2-0.3	1067
0.3-0.4	2550
0.4-0.5	2983
0.5-0.6	1541
0.6-0.7	233
0.7-0.8	2
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
0.7173	Intermediate Similarity	NPD3178	Discontinued
0.701	Intermediate Similarity	NPD3607	Clinical (unspecified phase)
0.6976	Remote Similarity	NPD5901	Discontinued
0.6828	Remote Similarity	NPD2213	Approved
0.6828	Remote Similarity	NPD2214	Approved
0.6818	Remote Similarity	NPD3961	Discontinued
0.6769	Remote Similarity	NPD1291	Clinical (unspecified phase)
0.672	Remote Similarity	NPD276	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD6180	Clinical (unspecified phase)
0.6702	Remote Similarity	NPD5069	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD5473	Discontinued
0.6682	Remote Similarity	NPD1996	Discontinued
0.6667	Remote Similarity	NPD3506	Approved
0.6667	Remote Similarity	NPD3505	Approved
0.6651	Remote Similarity	NPD3389	Approved
0.6651	Remote Similarity	NPD3394	Approved
0.6651	Remote Similarity	NPD3393	Approved
0.6649	Remote Similarity	NPD4736	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD482	Approved
0.6633	Remote Similarity	NPD4076	Approved
0.6633	Remote Similarity	NPD4079	Approved
0.6618	Remote Similarity	NPD7618	Phase 3
0.6618	Remote Similarity	NPD7619	Phase 3
0.6615	Remote Similarity	NPD749	Clinical (unspecified phase)
0.66	Remote Similarity	NPD4426	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD4848	Phase 1
0.6582	Remote Similarity	NPD2753	Discontinued
0.6567	Remote Similarity	NPD4988	Discontinued
0.6557	Remote Similarity	NPD6376	Discontinued
0.6533	Remote Similarity	NPD2092	Phase 2
0.6533	Remote Similarity	NPD5728	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD2095	Phase 2
0.6533	Remote Similarity	NPD2094	Phase 2
0.6531	Remote Similarity	NPD4075	Phase 2
0.6531	Remote Similarity	NPD3238	Discontinued
0.6522	Remote Similarity	NPD7204	Clinical (unspecified phase)
0.652	Remote Similarity	NPD4922	Phase 2
0.65	Remote Similarity	NPD2096	Phase 2
0.65	Remote Similarity	NPD2091	Phase 2
0.6497	Remote Similarity	NPD1627	Clinical (unspecified phase)
0.6495	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.6482	Remote Similarity	NPD1783	Clinical (unspecified phase)
0.6479	Remote Similarity	NPD2509	Approved
0.6479	Remote Similarity	NPD2510	Approved
0.6473	Remote Similarity	NPD6664	Approved
0.6459	Remote Similarity	NPD8248	Clinical (unspecified phase)
0.6452	Remote Similarity	NPD3100	Discontinued
0.6445	Remote Similarity	NPD2121	Clinical (unspecified phase)
0.6432	Remote Similarity	NPD2481	Approved
0.6432	Remote Similarity	NPD2479	Phase 3
0.6419	Remote Similarity	NPD4051	Discontinued
0.6418	Remote Similarity	NPD7564	Discontinued
0.6418	Remote Similarity	NPD1096	Discontinued
0.6408	Remote Similarity	NPD460	Discontinued
0.6398	Remote Similarity	NPD1270	Approved
0.6396	Remote Similarity	NPD5065	Approved
0.6396	Remote Similarity	NPD4883	Approved
0.6389	Remote Similarity	NPD4614	Clinical (unspecified phase)
0.6385	Remote Similarity	NPD4862	Clinical (unspecified phase)
0.6383	Remote Similarity	NPD5965	Clinical (unspecified phase)
0.6368	Remote Similarity	NPD7401	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD4374	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD3918	Approved
0.6359	Remote Similarity	NPD3916	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD3917	Approved
0.6355	Remote Similarity	NPD6838	Clinical (unspecified phase)
0.635	Remote Similarity	NPD1643	Phase 3
0.6345	Remote Similarity	NPD750	Phase 2
0.634	Remote Similarity	NPD1568	Clinical (unspecified phase)
0.6338	Remote Similarity	NPD3947	Discontinued
0.6338	Remote Similarity	NPD6288	Clinical (unspecified phase)
0.633	Remote Similarity	NPD2172	Phase 1
0.6326	Remote Similarity	NPD7947	Clinical (unspecified phase)
0.6321	Remote Similarity	NPD4924	Clinical (unspecified phase)
0.6313	Remote Similarity	NPD3915	Approved
0.6313	Remote Similarity	NPD4128	Approved
0.6308	Remote Similarity	NPD6446	Discontinued
0.6306	Remote Similarity	NPD6242	Discontinued
0.6303	Remote Similarity	NPD484	Approved
0.6301	Remote Similarity	NPD6481	Clinical (unspecified phase)
0.6298	Remote Similarity	NPD198	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD1600	Suspended
0.6293	Remote Similarity	NPD6068	Discontinued
0.628	Remote Similarity	NPD7098	Clinical (unspecified phase)
0.6276	Remote Similarity	NPD1343	Approved
0.6275	Remote Similarity	NPD5820	Clinical (unspecified phase)
0.6269	Remote Similarity	NPD6454	Clinical (unspecified phase)
0.6268	Remote Similarity	NPD2290	Phase 3
0.6268	Remote Similarity	NPD2289	Phase 3
0.6267	Remote Similarity	NPD7809	Clinical (unspecified phase)
0.6263	Remote Similarity	NPD4524	Discontinued
0.6262	Remote Similarity	NPD4499	Approved
0.6256	Remote Similarity	NPD6137	Clinical (unspecified phase)
0.625	Remote Similarity	NPD2144	Approved
0.6244	Remote Similarity	NPD7187	Phase 2
0.6243	Remote Similarity	NPD4462	Approved
0.6243	Remote Similarity	NPD4463	Approved
0.6237	Remote Similarity	NPD5400	Approved
0.6233	Remote Similarity	NPD7010	Phase 3
0.6232	Remote Similarity	NPD2336	Approved
0.6231	Remote Similarity	NPD2928	Phase 2
0.6224	Remote Similarity	NPD4643	Clinical (unspecified phase)
0.622	Remote Similarity	NPD5975	Clinical (unspecified phase)
0.6216	Remote Similarity	NPD1722	Approved
0.6214	Remote Similarity	NPD7234	Approved
0.6214	Remote Similarity	NPD7233	Approved
0.621	Remote Similarity	NPD7455	Approved
0.621	Remote Similarity	NPD7454	Approved
0.621	Remote Similarity	NPD8093	Discontinued
0.6205	Remote Similarity	NPD5088	Discontinued
0.6205	Remote Similarity	NPD1631	Approved
0.6205	Remote Similarity	NPD3583	Phase 2
0.6196	Remote Similarity	NPD786	Approved
0.6195	Remote Similarity	NPD7026	Phase 2
0.6193	Remote Similarity	NPD6204	Clinical (unspecified phase)
0.6193	Remote Similarity	NPD4640	Approved
0.6193	Remote Similarity	NPD4638	Approved
0.6193	Remote Similarity	NPD4639	Approved
0.6186	Remote Similarity	NPD6323	Clinical (unspecified phase)
0.6186	Remote Similarity	NPD6987	Phase 1
0.6186	Remote Similarity	NPD5426	Phase 3
0.6182	Remote Similarity	NPD8094	Discontinued
0.6182	Remote Similarity	NPD5888	Phase 2
0.6182	Remote Similarity	NPD3794	Approved
0.6182	Remote Similarity	NPD3795	Approved
0.6169	Remote Similarity	NPD6203	Clinical (unspecified phase)
0.6165	Remote Similarity	NPD3486	Clinical (unspecified phase)
0.6164	Remote Similarity	NPD7470	Discontinued
0.6162	Remote Similarity	NPD1573	Approved
0.6162	Remote Similarity	NPD1575	Approved
0.6158	Remote Similarity	NPD3038	Discontinued
0.6158	Remote Similarity	NPD4011	Clinical (unspecified phase)
0.6157	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6157	Remote Similarity	NPD7958	Clinical (unspecified phase)
0.6157	Remote Similarity	NPD2008	Discontinued
0.6157	Remote Similarity	NPD7957	Phase 1
0.6154	Remote Similarity	NPD5592	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD8112	Clinical (unspecified phase)
0.615	Remote Similarity	NPD751	Clinical (unspecified phase)
0.6143	Remote Similarity	NPD7024	Clinical (unspecified phase)
0.614	Remote Similarity	NPD4845	Discontinued
0.614	Remote Similarity	NPD6176	Phase 1
0.6136	Remote Similarity	NPD2411	Approved
0.6134	Remote Similarity	NPD1630	Approved
0.6127	Remote Similarity	NPD3318	Approved
0.6127	Remote Similarity	NPD3319	Phase 1
0.6127	Remote Similarity	NPD3320	Approved
0.6122	Remote Similarity	NPD3323	Discontinued
0.6121	Remote Similarity	NPD7903	Clinical (unspecified phase)
0.6117	Remote Similarity	NPD5809	Phase 3
0.6114	Remote Similarity	NPD2307	Discontinued
0.6111	Remote Similarity	NPD3247	Clinical (unspecified phase)
0.6108	Remote Similarity	NPD6595	Phase 3
0.6108	Remote Similarity	NPD569	Clinical (unspecified phase)
0.6106	Remote Similarity	NPD1905	Clinical (unspecified phase)
0.6103	Remote Similarity	NPD6249	Phase 2
0.6103	Remote Similarity	NPD6248	Phase 2
0.6099	Remote Similarity	NPD8000	Clinical (unspecified phase)
0.6096	Remote Similarity	NPD8289	Discontinued
0.6095	Remote Similarity	NPD5575	Clinical (unspecified phase)
0.6094	Remote Similarity	NPD180	Clinical (unspecified phase)
0.6094	Remote Similarity	NPD2837	Discontinued
0.6089	Remote Similarity	NPD4181	Approved
0.6087	Remote Similarity	NPD200	Phase 2
0.6087	Remote Similarity	NPD4948	Discontinued
0.6087	Remote Similarity	NPD201	Phase 2
0.6087	Remote Similarity	NPD3246	Discontinued
0.6083	Remote Similarity	NPD7289	Clinical (unspecified phase)
0.6083	Remote Similarity	NPD7001	Phase 3
0.608	Remote Similarity	NPD4184	Clinical (unspecified phase)
0.6079	Remote Similarity	NPD6753	Phase 1
0.6079	Remote Similarity	NPD6752	Phase 1
0.6078	Remote Similarity	NPD5040	Clinical (unspecified phase)
0.6077	Remote Similarity	NPD6630	Clinical (unspecified phase)
0.6075	Remote Similarity	NPD4600	Approved
0.6075	Remote Similarity	NPD6479	Discontinued
0.6075	Remote Similarity	NPD4601	Approved
0.6071	Remote Similarity	NPD6578	Clinical (unspecified phase)
0.607	Remote Similarity	NPD6165	Phase 2
0.607	Remote Similarity	NPD6164	Phase 2
0.6068	Remote Similarity	NPD6610	Clinical (unspecified phase)
0.6066	Remote Similarity	NPD7944	Discontinued
0.6066	Remote Similarity	NPD5853	Phase 3
0.6066	Remote Similarity	NPD5855	Phase 3
0.6065	Remote Similarity	NPD5487	Phase 1
0.6062	Remote Similarity	NPD2061	Approved
0.6062	Remote Similarity	NPD5257	Clinical (unspecified phase)
0.6058	Remote Similarity	NPD7175	Phase 1
0.6056	Remote Similarity	NPD1982	Phase 1
0.6055	Remote Similarity	NPD3410	Approved
0.6055	Remote Similarity	NPD3411	Phase 2
0.6055	Remote Similarity	NPD1506	Discontinued
0.605	Remote Similarity	NPD3347	Clinical (unspecified phase)
0.605	Remote Similarity	NPD485	Clinical (unspecified phase)
0.6048	Remote Similarity	NPD4376	Phase 3
0.6047	Remote Similarity	NPD5017	Discontinued
0.6045	Remote Similarity	NPD7825	Clinical (unspecified phase)
0.6044	Remote Similarity	NPD7203	Clinical (unspecified phase)
0.6043	Remote Similarity	NPD5020	Approved
0.604	Remote Similarity	NPD6044	Discontinued

Structure

NPC473628 OpenBabel07101719512D 25 29 0 0 1 0 0 0 0 0999 V2000 -0.4683 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 -3.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 -1.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2744 -0.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2744 -2.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1404 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -2.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -1.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8254 -2.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -1.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1404 -1.8131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7569 -1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 -0.8131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2744 -3.3131 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.0065 -0.3131 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5882 -2.6703 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 1.7194 -2.5783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0065 -2.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 -0.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 9 2 0 0 0 0 5 18 1 0 0 0 0 6 10 2 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 21 2 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5387734
ChEMBL	CHEMBL447553
ZINC

Physicochemical Properties

Molecular Weight:	462.95
ALogP:	-0.1141
MLogP:	2.67
XLogP:	2.21
# Rotatable Bonds:	3
Polar Surface Area:	77.48
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	25

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