NPASS Natural Product

Natural Product: NPC182940

Natural Product ID:	NPC182940
Common Name:	Discorhabdin
IUPAC Name:
Synonyms:	Discorhabdin P; Discorhabdine C
Molecular Formula:	C19H15Br2N3O2
Standard InCHIKey:	RZOQYNKZXIRKBG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H15Br2N3O2/c1-24-8-9-2-4-22-14-12(9)16(24)18(26)15-13(14)19(3-5-23-15)6-10(20)17(25)11(21)7-19/h6-8,23H,2-5H2,1H3
Canonical SMILES:	O=C1C(=CC2(C=C1Br)CCNC1=C2C2=NCCc3c2c(C1=O)n(c3)C)Br
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
NPO31291	Batzella	NA	NA	NA				PMID[9917313]

Biological Activity

Activity Type	# Activity
IC50	10
Others	2

Activity Type	# Activity
Cell Line	6
Individual Protein	1
Organism	2
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	=	0.41	ug/ml	19761234
NPT2	Others	Unspecified		IC50	=	0.55	ug/ml	11454459
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	0.1	ug/ml	17958396
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	IZ	=	8	nM	10.6019/CHEMBL1201861
NPT2	Others	Unspecified		IC50	=	1150	nM	17900897
NPT168	Cell Line	P388	Mus musculus	IC50	=	0.182	ug/ml	7901341
NPT168	Cell Line	P388	Mus musculus	IC50	=	0.025	ug/ml	10.6019/CHEMBL1201861
NPT979	Individual Protein	Caspase-3	Homo sapiens	IC50	=	0.37	ug/ml	10.6019/CHEMBL1201861
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	=	0	nM	24960143
NPT81	Cell Line	A549	Homo sapiens	IC50	=	0.3	ug/ml	PubChem BioAssay data set
NPT168	Cell Line	P388	Mus musculus	IC50	=	0.5	ug/ml	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	0.5	ug/ml	21458113

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 NPC182940 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	391
0.1-0.2	2537
0.2-0.3	13431
0.3-0.4	10682
0.4-0.5	1804
0.5-0.6	1464
0.6-0.7	505
0.7-0.8	45
0.8-0.85	15
0.85-0.9	10
0.9-0.95	3
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9632	High Similarity	NPC234403
0.9512	High Similarity	NPC79777
0.9294	High Similarity	NPC268966
0.9146	High Similarity	NPC262338
0.9012	High Similarity	NPC473628
0.8914	High Similarity	NPC221726
0.8914	High Similarity	NPC477414
0.8914	High Similarity	NPC225622
0.8851	High Similarity	NPC475874
0.881	High Similarity	NPC186068
0.8533	High Similarity	NPC88115
0.8525	High Similarity	NPC106757
0.8523	High Similarity	NPC23476
0.8523	High Similarity	NPC477415
0.8523	High Similarity	NPC474259
0.8395	Intermediate Similarity	NPC100726
0.8393	Intermediate Similarity	NPC274981
0.8305	Intermediate Similarity	NPC474258
0.822	Intermediate Similarity	NPC477413
0.8212	Intermediate Similarity	NPC473946
0.8182	Intermediate Similarity	NPC473878
0.8182	Intermediate Similarity	NPC471655
0.8166	Intermediate Similarity	NPC470680
0.8166	Intermediate Similarity	NPC100104
0.8156	Intermediate Similarity	NPC469359
0.8133	Intermediate Similarity	NPC470679
0.8133	Intermediate Similarity	NPC217021
0.8121	Intermediate Similarity	NPC102664
0.8107	Intermediate Similarity	NPC474492
0.8105	Intermediate Similarity	NPC143075
0.7877	Intermediate Similarity	NPC477042
0.7725	Intermediate Similarity	NPC476143
0.75	Intermediate Similarity	NPC469577
0.75	Intermediate Similarity	NPC475410
0.7487	Intermediate Similarity	NPC469563
0.7487	Intermediate Similarity	NPC78767
0.7487	Intermediate Similarity	NPC473814
0.7485	Intermediate Similarity	NPC123906
0.7457	Intermediate Similarity	NPC251391
0.7436	Intermediate Similarity	NPC476252
0.7382	Intermediate Similarity	NPC93390
0.7374	Intermediate Similarity	NPC469578
0.7371	Intermediate Similarity	NPC74357
0.7306	Intermediate Similarity	NPC167710
0.73	Intermediate Similarity	NPC469562
0.73	Intermediate Similarity	NPC220594
0.7277	Intermediate Similarity	NPC47190
0.7268	Intermediate Similarity	NPC477044
0.7268	Intermediate Similarity	NPC477041
0.7222	Intermediate Similarity	NPC71132
0.7216	Intermediate Similarity	NPC74153
0.7209	Intermediate Similarity	NPC467188
0.72	Intermediate Similarity	NPC70406
0.7189	Intermediate Similarity	NPC284775
0.7189	Intermediate Similarity	NPC157583
0.7188	Intermediate Similarity	NPC216550
0.7181	Intermediate Similarity	NPC477003
0.7165	Intermediate Similarity	NPC292361
0.7164	Intermediate Similarity	NPC61038
0.715	Intermediate Similarity	NPC473821
0.7143	Intermediate Similarity	NPC313889
0.7143	Intermediate Similarity	NPC70949
0.7143	Intermediate Similarity	NPC477045
0.7143	Intermediate Similarity	NPC477004
0.7126	Intermediate Similarity	NPC105811
0.712	Intermediate Similarity	NPC103119
0.7112	Intermediate Similarity	NPC73994
0.7095	Intermediate Similarity	NPC80681
0.7087	Intermediate Similarity	NPC477416
0.705	Intermediate Similarity	NPC477043
0.7024	Intermediate Similarity	NPC207866
0.7022	Intermediate Similarity	NPC209362
0.7015	Intermediate Similarity	NPC175602
0.7005	Intermediate Similarity	NPC237188
0.7005	Intermediate Similarity	NPC83774
0.6989	Remote Similarity	NPC469529
0.6984	Remote Similarity	NPC191415
0.6982	Remote Similarity	NPC291517
0.6976	Remote Similarity	NPC469544
0.6974	Remote Similarity	NPC304203
0.697	Remote Similarity	NPC237414
0.6959	Remote Similarity	NPC476460
0.694	Remote Similarity	NPC115232
0.694	Remote Similarity	NPC233380
0.6931	Remote Similarity	NPC61011
0.6919	Remote Similarity	NPC34837
0.6888	Remote Similarity	NPC326422
0.6856	Remote Similarity	NPC255909
0.6851	Remote Similarity	NPC213914
0.6833	Remote Similarity	NPC229055
0.6832	Remote Similarity	NPC317701
0.6823	Remote Similarity	NPC46895
0.6816	Remote Similarity	NPC472260
0.6791	Remote Similarity	NPC302647
0.6789	Remote Similarity	NPC11126
0.6788	Remote Similarity	NPC133003
0.6786	Remote Similarity	NPC477420
0.6786	Remote Similarity	NPC477418
0.6778	Remote Similarity	NPC281094
0.6776	Remote Similarity	NPC473706
0.6768	Remote Similarity	NPC195239
0.6768	Remote Similarity	NPC157828
0.6757	Remote Similarity	NPC42372
0.6736	Remote Similarity	NPC467063
0.6736	Remote Similarity	NPC110158
0.6736	Remote Similarity	NPC228835
0.6734	Remote Similarity	NPC11445
0.6731	Remote Similarity	NPC471193
0.6731	Remote Similarity	NPC110182
0.6731	Remote Similarity	NPC471194
0.672	Remote Similarity	NPC114637
0.672	Remote Similarity	NPC293216
0.6716	Remote Similarity	NPC81535
0.6705	Remote Similarity	NPC472288
0.6703	Remote Similarity	NPC265100
0.67	Remote Similarity	NPC475286
0.67	Remote Similarity	NPC174281
0.6699	Remote Similarity	NPC470703
0.6684	Remote Similarity	NPC102755
0.6683	Remote Similarity	NPC121327
0.6683	Remote Similarity	NPC77241
0.6683	Remote Similarity	NPC252338
0.6683	Remote Similarity	NPC269203
0.6683	Remote Similarity	NPC13456
0.6683	Remote Similarity	NPC166209
0.6683	Remote Similarity	NPC472065
0.6667	Remote Similarity	NPC472292
0.6651	Remote Similarity	NPC153980
0.6651	Remote Similarity	NPC6865
0.6651	Remote Similarity	NPC473218
0.6651	Remote Similarity	NPC470702
0.665	Remote Similarity	NPC472293
0.665	Remote Similarity	NPC324091
0.6649	Remote Similarity	NPC14113
0.6649	Remote Similarity	NPC242116
0.6649	Remote Similarity	NPC471943
0.6649	Remote Similarity	NPC84827
0.6649	Remote Similarity	NPC145885
0.6634	Remote Similarity	NPC268744
0.6634	Remote Similarity	NPC475914
0.6634	Remote Similarity	NPC19696
0.6634	Remote Similarity	NPC136957
0.6634	Remote Similarity	NPC220797
0.6634	Remote Similarity	NPC153123
0.6634	Remote Similarity	NPC201266
0.6634	Remote Similarity	NPC474767
0.6634	Remote Similarity	NPC474318
0.6631	Remote Similarity	NPC478183
0.6618	Remote Similarity	NPC260900
0.6618	Remote Similarity	NPC143977
0.6617	Remote Similarity	NPC227582
0.6615	Remote Similarity	NPC213468
0.6615	Remote Similarity	NPC308931
0.6615	Remote Similarity	NPC99939
0.6614	Remote Similarity	NPC6982
0.6603	Remote Similarity	NPC72956
0.6602	Remote Similarity	NPC472064
0.66	Remote Similarity	NPC202812
0.6599	Remote Similarity	NPC209917
0.6598	Remote Similarity	NPC159125
0.659	Remote Similarity	NPC23215
0.6589	Remote Similarity	NPC14686
0.6588	Remote Similarity	NPC71236
0.6579	Remote Similarity	NPC477976
0.6578	Remote Similarity	NPC2414
0.6567	Remote Similarity	NPC179701
0.6554	Remote Similarity	NPC114033
0.6554	Remote Similarity	NPC58268
0.6554	Remote Similarity	NPC129412
0.6554	Remote Similarity	NPC101130
0.6552	Remote Similarity	NPC472297
0.6552	Remote Similarity	NPC284338
0.6552	Remote Similarity	NPC472296
0.6552	Remote Similarity	NPC74413
0.6548	Remote Similarity	NPC17059
0.6546	Remote Similarity	NPC470677
0.6545	Remote Similarity	NPC139763
0.6542	Remote Similarity	NPC269270
0.6537	Remote Similarity	NPC472062
0.6537	Remote Similarity	NPC472069
0.6537	Remote Similarity	NPC472063
0.6535	Remote Similarity	NPC262898
0.6532	Remote Similarity	NPC475635
0.6531	Remote Similarity	NPC311282
0.6531	Remote Similarity	NPC476423
0.6528	Remote Similarity	NPC126709
0.6528	Remote Similarity	NPC248041
0.6526	Remote Similarity	NPC54214
0.6524	Remote Similarity	NPC478182
0.6524	Remote Similarity	NPC478184
0.6514	Remote Similarity	NPC65408
0.651	Remote Similarity	NPC151635
0.651	Remote Similarity	NPC267885
0.6505	Remote Similarity	NPC98715
0.6492	Remote Similarity	NPC252572
0.6488	Remote Similarity	NPC300183
0.6486	Remote Similarity	NPC27296
0.6486	Remote Similarity	NPC193740
0.6485	Remote Similarity	NPC48117
0.6485	Remote Similarity	NPC102592

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC182940 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	237
0.1-0.2	581
0.2-0.3	1242
0.3-0.4	2445
0.4-0.5	2856
0.5-0.6	1499
0.6-0.7	296
0.7-0.8	5
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
0.7273	Intermediate Similarity	NPD3607	Clinical (unspecified phase)
0.7204	Intermediate Similarity	NPD1291	Clinical (unspecified phase)
0.7077	Intermediate Similarity	NPD4848	Phase 1
0.7068	Intermediate Similarity	NPD4988	Discontinued
0.7005	Intermediate Similarity	NPD2753	Discontinued
0.6952	Remote Similarity	NPD3238	Discontinued
0.6911	Remote Similarity	NPD7564	Discontinued
0.6895	Remote Similarity	NPD3178	Discontinued
0.6872	Remote Similarity	NPD6180	Clinical (unspecified phase)
0.6866	Remote Similarity	NPD4924	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD1627	Clinical (unspecified phase)
0.685	Remote Similarity	NPD8248	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD4524	Discontinued
0.6842	Remote Similarity	NPD5473	Discontinued
0.6839	Remote Similarity	NPD4426	Clinical (unspecified phase)
0.6836	Remote Similarity	NPD1270	Approved
0.6813	Remote Similarity	NPD2214	Approved
0.6813	Remote Similarity	NPD2213	Approved
0.6809	Remote Similarity	NPD4736	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD3961	Discontinued
0.6771	Remote Similarity	NPD7401	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD1568	Clinical (unspecified phase)
0.6754	Remote Similarity	NPD2481	Approved
0.6754	Remote Similarity	NPD2479	Phase 3
0.6753	Remote Similarity	NPD5820	Clinical (unspecified phase)
0.6721	Remote Similarity	NPD1630	Approved
0.672	Remote Similarity	NPD4643	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD5901	Discontinued
0.6684	Remote Similarity	NPD4075	Phase 2
0.6667	Remote Similarity	NPD4922	Phase 2
0.6667	Remote Similarity	NPD750	Phase 2
0.6649	Remote Similarity	NPD5400	Approved
0.6632	Remote Similarity	NPD4011	Clinical (unspecified phase)
0.6631	Remote Similarity	NPD6446	Discontinued
0.6613	Remote Similarity	NPD1631	Approved
0.6611	Remote Similarity	NPD3100	Discontinued
0.66	Remote Similarity	NPD7618	Phase 3
0.66	Remote Similarity	NPD7619	Phase 3
0.6596	Remote Similarity	NPD1343	Approved
0.6595	Remote Similarity	NPD6454	Clinical (unspecified phase)
0.6567	Remote Similarity	NPD2290	Phase 3
0.6567	Remote Similarity	NPD2289	Phase 3
0.6555	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.6553	Remote Similarity	NPD6288	Clinical (unspecified phase)
0.6553	Remote Similarity	NPD6987	Phase 1
0.6553	Remote Similarity	NPD3947	Discontinued
0.6524	Remote Similarity	NPD3583	Phase 2
0.6522	Remote Similarity	NPD276	Clinical (unspecified phase)
0.6517	Remote Similarity	NPD7024	Clinical (unspecified phase)
0.6514	Remote Similarity	NPD200	Phase 2
0.6514	Remote Similarity	NPD201	Phase 2
0.6512	Remote Similarity	NPD1996	Discontinued
0.651	Remote Similarity	NPD749	Clinical (unspecified phase)
0.6502	Remote Similarity	NPD7204	Clinical (unspecified phase)
0.65	Remote Similarity	NPD7098	Clinical (unspecified phase)
0.6482	Remote Similarity	NPD5686	Approved
0.6482	Remote Similarity	NPD5685	Approved
0.6474	Remote Similarity	NPD1573	Approved
0.6474	Remote Similarity	NPD1575	Approved
0.6473	Remote Similarity	NPD4299	Phase 1
0.6458	Remote Similarity	NPD482	Approved
0.6456	Remote Similarity	NPD7187	Phase 2
0.6453	Remote Similarity	NPD6664	Approved
0.6445	Remote Similarity	NPD4614	Clinical (unspecified phase)
0.6442	Remote Similarity	NPD2008	Discontinued
0.6432	Remote Similarity	NPD6481	Clinical (unspecified phase)
0.6432	Remote Similarity	NPD7175	Phase 1
0.6432	Remote Similarity	NPD6068	Discontinued
0.6429	Remote Similarity	NPD1600	Suspended
0.6429	Remote Similarity	NPD7704	Clinical (unspecified phase)
0.6425	Remote Similarity	NPD7402	Clinical (unspecified phase)
0.6425	Remote Similarity	NPD6044	Discontinued
0.6415	Remote Similarity	NPD2411	Approved
0.6414	Remote Similarity	NPD7026	Phase 2
0.6414	Remote Similarity	NPD5809	Phase 3
0.641	Remote Similarity	NPD3927	Phase 2
0.6408	Remote Similarity	NPD5017	Discontinued
0.6402	Remote Similarity	NPD3389	Approved
0.6402	Remote Similarity	NPD3394	Approved
0.6402	Remote Similarity	NPD3393	Approved
0.6402	Remote Similarity	NPD4851	Clinical (unspecified phase)
0.64	Remote Similarity	NPD1905	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD4051	Discontinued
0.6393	Remote Similarity	NPD2172	Phase 1
0.6392	Remote Similarity	NPD3505	Approved
0.6392	Remote Similarity	NPD3506	Approved
0.6386	Remote Similarity	NPD460	Discontinued
0.6385	Remote Similarity	NPD6787	Phase 2
0.6383	Remote Similarity	NPD6771	Discontinued
0.6382	Remote Similarity	NPD2770	Discontinued
0.6373	Remote Similarity	NPD1586	Approved
0.6368	Remote Similarity	NPD6152	Phase 1
0.6368	Remote Similarity	NPD2336	Approved
0.6364	Remote Similarity	NPD3967	Approved
0.6359	Remote Similarity	NPD4076	Approved
0.6359	Remote Similarity	NPD5965	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD4079	Approved
0.6355	Remote Similarity	NPD5855	Phase 3
0.6355	Remote Similarity	NPD5853	Phase 3
0.6348	Remote Similarity	NPD569	Clinical (unspecified phase)
0.6345	Remote Similarity	NPD2092	Phase 2
0.6345	Remote Similarity	NPD2095	Phase 2
0.6345	Remote Similarity	NPD2094	Phase 2
0.6345	Remote Similarity	NPD5728	Clinical (unspecified phase)
0.6339	Remote Similarity	NPD4374	Clinical (unspecified phase)
0.6335	Remote Similarity	NPD1292	Clinical (unspecified phase)
0.6329	Remote Similarity	NPD7903	Clinical (unspecified phase)
0.6324	Remote Similarity	NPD180	Clinical (unspecified phase)
0.6318	Remote Similarity	NPD4499	Approved
0.6313	Remote Similarity	NPD2091	Phase 2
0.6313	Remote Similarity	NPD2096	Phase 2
0.6311	Remote Similarity	NPD2405	Phase 3
0.6311	Remote Similarity	NPD6137	Clinical (unspecified phase)
0.6308	Remote Similarity	NPD5888	Phase 2
0.6307	Remote Similarity	NPD272	Approved
0.6303	Remote Similarity	NPD6376	Discontinued
0.6303	Remote Similarity	NPD2509	Approved
0.6303	Remote Similarity	NPD7191	Phase 2
0.6303	Remote Similarity	NPD2510	Approved
0.63	Remote Similarity	NPD3246	Discontinued
0.6298	Remote Similarity	NPD2881	Approved
0.6298	Remote Similarity	NPD751	Clinical (unspecified phase)
0.6298	Remote Similarity	NPD2879	Approved
0.6294	Remote Similarity	NPD1783	Clinical (unspecified phase)
0.6289	Remote Similarity	NPD4883	Approved
0.6289	Remote Similarity	NPD4128	Approved
0.6286	Remote Similarity	NPD7010	Phase 3
0.6284	Remote Similarity	NPD6242	Discontinued
0.6284	Remote Similarity	NPD4547	Phase 3
0.6279	Remote Similarity	NPD992	Clinical (unspecified phase)
0.6279	Remote Similarity	NPD991	Phase 2
0.6276	Remote Similarity	NPD1587	Approved
0.6274	Remote Similarity	NPD3968	Approved
0.6271	Remote Similarity	NPD198	Clinical (unspecified phase)
0.627	Remote Similarity	NPD9343	Clinical (unspecified phase)
0.6268	Remote Similarity	NPD4304	Discovery
0.6268	Remote Similarity	NPD2121	Clinical (unspecified phase)
0.6264	Remote Similarity	NPD3476	Approved
0.6264	Remote Similarity	NPD3475	Approved
0.6263	Remote Similarity	NPD3318	Approved
0.6263	Remote Similarity	NPD3319	Phase 1
0.6263	Remote Similarity	NPD3323	Discontinued
0.6263	Remote Similarity	NPD3320	Approved
0.6262	Remote Similarity	NPD7455	Approved
0.6262	Remote Similarity	NPD7454	Approved
0.6257	Remote Similarity	NPD2580	Discontinued
0.6257	Remote Similarity	NPD786	Approved
0.6257	Remote Similarity	NPD2070	Approved
0.6257	Remote Similarity	NPD2068	Approved
0.6257	Remote Similarity	NPD2071	Approved
0.6257	Remote Similarity	NPD2069	Approved
0.6256	Remote Similarity	NPD3905	Phase 3
0.6256	Remote Similarity	NPD3840	Phase 2
0.6256	Remote Similarity	NPD3839	Phase 2
0.625	Remote Similarity	NPD3890	Phase 2
0.625	Remote Similarity	NPD4640	Approved
0.625	Remote Similarity	NPD4639	Approved
0.625	Remote Similarity	NPD4638	Approved
0.625	Remote Similarity	NPD4779	Clinical (unspecified phase)
0.625	Remote Similarity	NPD3891	Phase 2
0.6244	Remote Similarity	NPD1851	Clinical (unspecified phase)
0.6244	Remote Similarity	NPD2307	Discontinued
0.6244	Remote Similarity	NPD1643	Phase 3
0.6244	Remote Similarity	NPD7027	Phase 3
0.6238	Remote Similarity	NPD3247	Clinical (unspecified phase)
0.6232	Remote Similarity	NPD5854	Approved
0.6231	Remote Similarity	NPD1096	Discontinued
0.6226	Remote Similarity	NPD6459	Phase 2
0.6225	Remote Similarity	NPD4348	Clinical (unspecified phase)
0.6222	Remote Similarity	NPD9599	Approved
0.6209	Remote Similarity	NPD7289	Clinical (unspecified phase)
0.6203	Remote Similarity	NPD2061	Approved
0.6203	Remote Similarity	NPD5257	Clinical (unspecified phase)
0.6199	Remote Similarity	NPD6173	Approved
0.6198	Remote Similarity	NPD4174	Clinical (unspecified phase)
0.6196	Remote Similarity	NPD1004	Phase 2
0.6196	Remote Similarity	NPD4703	Approved
0.6196	Remote Similarity	NPD4702	Approved
0.6196	Remote Similarity	NPD1005	Phase 2
0.6195	Remote Similarity	NPD5975	Clinical (unspecified phase)
0.6188	Remote Similarity	NPD1722	Approved
0.6188	Remote Similarity	NPD4845	Discontinued
0.6186	Remote Similarity	NPD3347	Clinical (unspecified phase)
0.6185	Remote Similarity	NPD2119	Approved
0.6185	Remote Similarity	NPD2118	Approved
0.6184	Remote Similarity	NPD1982	Phase 1
0.6179	Remote Similarity	NPD3410	Approved
0.6179	Remote Similarity	NPD3411	Phase 2
0.6176	Remote Similarity	NPD748	Clinical (unspecified phase)
0.6173	Remote Similarity	NPD5104	Approved
0.6168	Remote Similarity	NPD6204	Clinical (unspecified phase)
0.6166	Remote Similarity	NPD7287	Clinical (unspecified phase)
0.6166	Remote Similarity	NPD2641	Approved
0.6166	Remote Similarity	NPD2640	Approved
0.6165	Remote Similarity	NPD6226	Phase 3
0.6164	Remote Similarity	NPD5199	Approved
0.6164	Remote Similarity	NPD5198	Approved
0.6161	Remote Similarity	NPD6323	Clinical (unspecified phase)
0.6161	Remote Similarity	NPD5426	Phase 3
0.6158	Remote Similarity	NPD1404	Approved

Structure

NPC182940 OpenBabel07101719242D 26 30 0 0 1 0 0 0 0 0999 V2000 -0.9839 -0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1877 1.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 -2.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1290 1.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 -2.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 -0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9938 -2.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9938 -0.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 -1.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6034 -0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 -1.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5448 -0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7194 -1.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 -0.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 -0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 -1.7651 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9938 0.7349 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7259 -2.2651 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 0.0921 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7259 -0.2651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 -2.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 10 2 0 0 0 0 6 19 1 0 0 0 0 7 11 2 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 22 2 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 18 26 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	9891193
ChEMBL	CHEMBL17290
ZINC

Physicochemical Properties

Molecular Weight:	474.95
ALogP:	0.6687
MLogP:	2.78
XLogP:	2.81
# Rotatable Bonds:	3
Polar Surface Area:	63.46
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	26

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