NPASS Natural Product

Natural Product: NPC88115

Natural Product ID:	NPC88115
Common Name:	Discorhabdin S
IUPAC Name:
Synonyms:	Discorhabdin S
Molecular Formula:	C20H16BrN3O2S
Standard InCHIKey:	SUNJGAGGHFRDIM-HXUWFJFHSA-N
Standard InCHI:	InChI=1S/C20H16BrN3O2S/c1-24-9-10-3-5-22-16-14(10)18(24)19(26)17-15(16)20(4-6-23-17)8-11(21)12(25)7-13(20)27-2/h3,5,7-9,23H,4,6H2,1-2H3/t20-/m1/s1
Canonical SMILES:	CSC1=CC(=O)C(=C[C@@]21CCNc1c2c2nccc3c2c(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		Caribbean		PMID[14695808]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT461	Cell Line	PANC-1	Homo sapiens	IC50	=	2600	nM	24864038
NPT81	Cell Line	A549	Homo sapiens	IC50	>	5000	nM	24864038
NPT168	Cell Line	P388	Mus musculus	IC50	=	3080	nM	24864038

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 NPC88115 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	447
0.1-0.2	3263
0.2-0.3	13328
0.3-0.4	9982
0.4-0.5	1541
0.5-0.6	1442
0.6-0.7	778
0.7-0.8	92
0.8-0.85	13
0.85-0.9	1
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.989	High Similarity	NPC106757
0.9071	High Similarity	NPC268966
0.8533	High Similarity	NPC182940
0.8429	Intermediate Similarity	NPC477414
0.8429	Intermediate Similarity	NPC221726
0.8429	Intermediate Similarity	NPC225622
0.8413	Intermediate Similarity	NPC103119
0.8358	Intermediate Similarity	NPC477413
0.8333	Intermediate Similarity	NPC79777
0.8235	Intermediate Similarity	NPC234403
0.822	Intermediate Similarity	NPC255909
0.8168	Intermediate Similarity	NPC477415
0.8168	Intermediate Similarity	NPC23476
0.8168	Intermediate Similarity	NPC474259
0.8021	Intermediate Similarity	NPC469359
0.8011	Intermediate Similarity	NPC262338
0.7929	Intermediate Similarity	NPC167710
0.7842	Intermediate Similarity	NPC157583
0.7817	Intermediate Similarity	NPC216550
0.7806	Intermediate Similarity	NPC475874
0.7805	Intermediate Similarity	NPC143075
0.7755	Intermediate Similarity	NPC473628
0.7742	Intermediate Similarity	NPC274981
0.7735	Intermediate Similarity	NPC473878
0.7656	Intermediate Similarity	NPC237188
0.7634	Intermediate Similarity	NPC100104
0.7634	Intermediate Similarity	NPC470680
0.7624	Intermediate Similarity	NPC34837
0.7624	Intermediate Similarity	NPC100726
0.7624	Intermediate Similarity	NPC476143
0.7596	Intermediate Similarity	NPC217021
0.7596	Intermediate Similarity	NPC470679
0.7581	Intermediate Similarity	NPC474492
0.7577	Intermediate Similarity	NPC477042
0.7552	Intermediate Similarity	NPC186068
0.7473	Intermediate Similarity	NPC74357
0.7463	Intermediate Similarity	NPC47190
0.7462	Intermediate Similarity	NPC477003
0.7446	Intermediate Similarity	NPC471655
0.7416	Intermediate Similarity	NPC469577
0.7416	Intermediate Similarity	NPC475410
0.7415	Intermediate Similarity	NPC477004
0.7404	Intermediate Similarity	NPC469563
0.7374	Intermediate Similarity	NPC467063
0.7366	Intermediate Similarity	NPC251391
0.736	Intermediate Similarity	NPC191415
0.7356	Intermediate Similarity	NPC476252
0.7344	Intermediate Similarity	NPC70949
0.734	Intermediate Similarity	NPC304203
0.734	Intermediate Similarity	NPC326422
0.733	Intermediate Similarity	NPC237414
0.7327	Intermediate Similarity	NPC476460
0.7317	Intermediate Similarity	NPC473814
0.7317	Intermediate Similarity	NPC78767
0.7312	Intermediate Similarity	NPC70406
0.731	Intermediate Similarity	NPC73994
0.7302	Intermediate Similarity	NPC80681
0.7299	Intermediate Similarity	NPC469578
0.7296	Intermediate Similarity	NPC284775
0.7273	Intermediate Similarity	NPC317701
0.7264	Intermediate Similarity	NPC473946
0.7243	Intermediate Similarity	NPC105811
0.723	Intermediate Similarity	NPC220594
0.723	Intermediate Similarity	NPC469562
0.7228	Intermediate Similarity	NPC467188
0.722	Intermediate Similarity	NPC93390
0.722	Intermediate Similarity	NPC294693
0.7216	Intermediate Similarity	NPC91895
0.7208	Intermediate Similarity	NPC83774
0.7204	Intermediate Similarity	NPC102664
0.7204	Intermediate Similarity	NPC472065
0.7204	Intermediate Similarity	NPC472064
0.7204	Intermediate Similarity	NPC123906
0.7164	Intermediate Similarity	NPC133003
0.7164	Intermediate Similarity	NPC474258
0.7163	Intermediate Similarity	NPC474767
0.715	Intermediate Similarity	NPC115232
0.7143	Intermediate Similarity	NPC328596
0.7143	Intermediate Similarity	NPC328318
0.7143	Intermediate Similarity	NPC472062
0.7143	Intermediate Similarity	NPC472063
0.7143	Intermediate Similarity	NPC472069
0.7136	Intermediate Similarity	NPC61011
0.7108	Intermediate Similarity	NPC324091
0.7101	Intermediate Similarity	NPC128244
0.7081	Intermediate Similarity	NPC81535
0.7081	Intermediate Similarity	NPC284338
0.7075	Intermediate Similarity	NPC327592
0.7074	Intermediate Similarity	NPC313889
0.7067	Intermediate Similarity	NPC74153
0.7065	Intermediate Similarity	NPC102755
0.7062	Intermediate Similarity	NPC71132
0.7053	Intermediate Similarity	NPC157828
0.7053	Intermediate Similarity	NPC209362
0.7053	Intermediate Similarity	NPC195239
0.7048	Intermediate Similarity	NPC252338
0.7042	Intermediate Similarity	NPC317373
0.7033	Intermediate Similarity	NPC477044
0.7033	Intermediate Similarity	NPC477041
0.7032	Intermediate Similarity	NPC477416
0.703	Intermediate Similarity	NPC46895
0.7026	Intermediate Similarity	NPC478183
0.7023	Intermediate Similarity	NPC61038
0.702	Intermediate Similarity	NPC469529
0.7019	Intermediate Similarity	NPC11445
0.701	Intermediate Similarity	NPC478182
0.701	Intermediate Similarity	NPC265100
0.7	Intermediate Similarity	NPC11126
0.6995	Remote Similarity	NPC308931
0.6995	Remote Similarity	NPC99939
0.6986	Remote Similarity	NPC227582
0.6986	Remote Similarity	NPC106824
0.6981	Remote Similarity	NPC260900
0.698	Remote Similarity	NPC159125
0.6979	Remote Similarity	NPC213914
0.6974	Remote Similarity	NPC42372
0.697	Remote Similarity	NPC252572
0.6963	Remote Similarity	NPC229055
0.6961	Remote Similarity	NPC118084
0.6947	Remote Similarity	NPC472260
0.6946	Remote Similarity	NPC228835
0.6946	Remote Similarity	NPC110158
0.6944	Remote Similarity	NPC472070
0.6939	Remote Similarity	NPC114637
0.6935	Remote Similarity	NPC293216
0.6927	Remote Similarity	NPC470702
0.6927	Remote Similarity	NPC473218
0.6923	Remote Similarity	NPC473821
0.6923	Remote Similarity	NPC271797
0.6923	Remote Similarity	NPC478184
0.6923	Remote Similarity	NPC21174
0.6919	Remote Similarity	NPC268744
0.6919	Remote Similarity	NPC477045
0.6919	Remote Similarity	NPC475914
0.6919	Remote Similarity	NPC153123
0.6919	Remote Similarity	NPC220797
0.6919	Remote Similarity	NPC474318
0.6919	Remote Similarity	NPC201266
0.6919	Remote Similarity	NPC74413
0.69	Remote Similarity	NPC151635
0.6895	Remote Similarity	NPC207866
0.6895	Remote Similarity	NPC470703
0.6894	Remote Similarity	NPC477420
0.6894	Remote Similarity	NPC477418
0.6887	Remote Similarity	NPC269203
0.6887	Remote Similarity	NPC77241
0.6887	Remote Similarity	NPC13456
0.6887	Remote Similarity	NPC166209
0.6887	Remote Similarity	NPC121327
0.6884	Remote Similarity	NPC175602
0.6875	Remote Similarity	NPC472292
0.6875	Remote Similarity	NPC272458
0.6872	Remote Similarity	NPC242116
0.6869	Remote Similarity	NPC138562
0.6866	Remote Similarity	NPC14113
0.6866	Remote Similarity	NPC248454
0.6866	Remote Similarity	NPC145885
0.6866	Remote Similarity	NPC84827
0.6857	Remote Similarity	NPC472293
0.6857	Remote Similarity	NPC292361
0.6857	Remote Similarity	NPC102592
0.6857	Remote Similarity	NPC79356
0.6856	Remote Similarity	NPC293487
0.6853	Remote Similarity	NPC56233
0.6849	Remote Similarity	NPC318299
0.6837	Remote Similarity	NPC477043
0.6834	Remote Similarity	NPC6982
0.6832	Remote Similarity	NPC248462
0.6832	Remote Similarity	NPC213468
0.6823	Remote Similarity	NPC200214
0.6822	Remote Similarity	NPC143977
0.6818	Remote Similarity	NPC317752
0.6814	Remote Similarity	NPC19170
0.6814	Remote Similarity	NPC470205
0.6802	Remote Similarity	NPC233380
0.6797	Remote Similarity	NPC475635
0.6791	Remote Similarity	NPC98715
0.6786	Remote Similarity	NPC194881
0.6784	Remote Similarity	NPC471943
0.678	Remote Similarity	NPC21429
0.6773	Remote Similarity	NPC110182
0.6771	Remote Similarity	NPC216713
0.6765	Remote Similarity	NPC470677
0.6763	Remote Similarity	NPC17059
0.6762	Remote Similarity	NPC472295
0.6762	Remote Similarity	NPC269886
0.6762	Remote Similarity	NPC472210
0.6762	Remote Similarity	NPC247735
0.6762	Remote Similarity	NPC81802
0.6761	Remote Similarity	NPC472297
0.6761	Remote Similarity	NPC472296
0.6745	Remote Similarity	NPC262898
0.6743	Remote Similarity	NPC116555
0.6739	Remote Similarity	NPC291517
0.6736	Remote Similarity	NPC281094
0.6732	Remote Similarity	NPC163055
0.6725	Remote Similarity	NPC297862
0.6716	Remote Similarity	NPC161861
0.6715	Remote Similarity	NPC17273
0.6715	Remote Similarity	NPC141612

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC88115 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	245
0.1-0.2	639
0.2-0.3	1191
0.3-0.4	2169
0.4-0.5	2468
0.5-0.6	1811
0.6-0.7	609
0.7-0.8	29
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
0.7577	Intermediate Similarity	NPD1291	Clinical (unspecified phase)
0.7525	Intermediate Similarity	NPD4988	Discontinued
0.7462	Intermediate Similarity	NPD3607	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD4848	Phase 1
0.731	Intermediate Similarity	NPD5473	Discontinued
0.7292	Intermediate Similarity	NPD4643	Clinical (unspecified phase)
0.7286	Intermediate Similarity	NPD7564	Discontinued
0.7246	Intermediate Similarity	NPD6137	Clinical (unspecified phase)
0.7245	Intermediate Similarity	NPD6044	Discontinued
0.7225	Intermediate Similarity	NPD4924	Clinical (unspecified phase)
0.7214	Intermediate Similarity	NPD4426	Clinical (unspecified phase)
0.7196	Intermediate Similarity	NPD6152	Phase 1
0.7157	Intermediate Similarity	NPD6180	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD1270	Approved
0.7143	Intermediate Similarity	NPD4851	Clinical (unspecified phase)
0.7136	Intermediate Similarity	NPD2481	Approved
0.7136	Intermediate Similarity	NPD2479	Phase 3
0.7129	Intermediate Similarity	NPD5820	Clinical (unspecified phase)
0.7129	Intermediate Similarity	NPD8248	Clinical (unspecified phase)
0.7121	Intermediate Similarity	NPD2753	Discontinued
0.7116	Intermediate Similarity	NPD4614	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD6454	Clinical (unspecified phase)
0.7077	Intermediate Similarity	NPD1343	Approved
0.7071	Intermediate Similarity	NPD3238	Discontinued
0.707	Intermediate Similarity	NPD4051	Discontinued
0.7019	Intermediate Similarity	NPD7027	Phase 3
0.7015	Intermediate Similarity	NPD4011	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD3610	Approved
0.7005	Intermediate Similarity	NPD3609	Approved
0.698	Remote Similarity	NPD7401	Clinical (unspecified phase)
0.6972	Remote Similarity	NPD5888	Phase 2
0.6971	Remote Similarity	NPD7024	Clinical (unspecified phase)
0.6971	Remote Similarity	NPD7618	Phase 3
0.6971	Remote Similarity	NPD7619	Phase 3
0.6963	Remote Similarity	NPD7289	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD6481	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD6446	Discontinued
0.692	Remote Similarity	NPD6173	Approved
0.6916	Remote Similarity	NPD5901	Discontinued
0.6916	Remote Similarity	NPD6288	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD1627	Clinical (unspecified phase)
0.6904	Remote Similarity	NPD2641	Approved
0.6904	Remote Similarity	NPD2640	Approved
0.69	Remote Similarity	NPD4075	Phase 2
0.6898	Remote Similarity	NPD6459	Phase 2
0.6884	Remote Similarity	NPD4524	Discontinued
0.6872	Remote Similarity	NPD5315	Discontinued
0.6866	Remote Similarity	NPD5755	Clinical (unspecified phase)
0.685	Remote Similarity	NPD4736	Clinical (unspecified phase)
0.6849	Remote Similarity	NPD7195	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD5590	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD3961	Discontinued
0.6844	Remote Similarity	NPD7661	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD3100	Discontinued
0.684	Remote Similarity	NPD2405	Phase 3
0.6837	Remote Similarity	NPD3583	Phase 2
0.6837	Remote Similarity	NPD6987	Phase 1
0.6837	Remote Similarity	NPD4299	Phase 1
0.6833	Remote Similarity	NPD3393	Approved
0.6833	Remote Similarity	NPD3389	Approved
0.6833	Remote Similarity	NPD3394	Approved
0.6825	Remote Similarity	NPD6664	Approved
0.6818	Remote Similarity	NPD6787	Phase 2
0.6816	Remote Similarity	NPD5198	Approved
0.6816	Remote Similarity	NPD5199	Approved
0.6806	Remote Similarity	NPD2008	Discontinued
0.68	Remote Similarity	NPD750	Phase 2
0.6796	Remote Similarity	NPD5809	Phase 3
0.6796	Remote Similarity	NPD7026	Phase 2
0.6794	Remote Similarity	NPD4922	Phase 2
0.6792	Remote Similarity	NPD7204	Clinical (unspecified phase)
0.6789	Remote Similarity	NPD4547	Phase 3
0.6789	Remote Similarity	NPD7704	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD5400	Approved
0.6779	Remote Similarity	NPD5685	Approved
0.6779	Remote Similarity	NPD5686	Approved
0.6776	Remote Similarity	NPD5017	Discontinued
0.6774	Remote Similarity	NPD3905	Phase 3
0.6773	Remote Similarity	NPD2411	Approved
0.6759	Remote Similarity	NPD3947	Discontinued
0.6758	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.6749	Remote Similarity	NPD3078	Approved
0.6749	Remote Similarity	NPD3077	Approved
0.6749	Remote Similarity	NPD3076	Approved
0.6749	Remote Similarity	NPD3079	Approved
0.6743	Remote Similarity	NPD2509	Approved
0.6743	Remote Similarity	NPD2510	Approved
0.6735	Remote Similarity	NPD1403	Approved
0.6735	Remote Similarity	NPD1404	Approved
0.6734	Remote Similarity	NPD4779	Clinical (unspecified phase)
0.6732	Remote Similarity	NPD5728	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD7175	Phase 1
0.6728	Remote Similarity	NPD6156	Clinical (unspecified phase)
0.6717	Remote Similarity	NPD1568	Clinical (unspecified phase)
0.6714	Remote Similarity	NPD1982	Phase 1
0.6714	Remote Similarity	NPD7098	Clinical (unspecified phase)
0.6713	Remote Similarity	NPD2121	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD1905	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD4499	Approved
0.6698	Remote Similarity	NPD2290	Phase 3
0.6698	Remote Similarity	NPD7903	Clinical (unspecified phase)
0.6698	Remote Similarity	NPD2289	Phase 3
0.6698	Remote Similarity	NPD1851	Clinical (unspecified phase)
0.6697	Remote Similarity	NPD7455	Approved
0.6697	Remote Similarity	NPD7454	Approved
0.6684	Remote Similarity	NPD1630	Approved
0.6683	Remote Similarity	NPD2639	Approved
0.6683	Remote Similarity	NPD2642	Approved
0.6683	Remote Similarity	NPD3178	Discontinued
0.6683	Remote Similarity	NPD5636	Discontinued
0.6682	Remote Similarity	NPD460	Discontinued
0.6682	Remote Similarity	NPD7209	Approved
0.6682	Remote Similarity	NPD2548	Clinical (unspecified phase)
0.6682	Remote Similarity	NPD5426	Phase 3
0.6682	Remote Similarity	NPD7207	Approved
0.6682	Remote Similarity	NPD7308	Discontinued
0.6682	Remote Similarity	NPD7208	Approved
0.6667	Remote Similarity	NPD2336	Approved
0.6667	Remote Similarity	NPD2590	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD200	Phase 2
0.6667	Remote Similarity	NPD2879	Approved
0.6667	Remote Similarity	NPD2881	Approved
0.6667	Remote Similarity	NPD3323	Discontinued
0.6667	Remote Similarity	NPD4336	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7187	Phase 2
0.6667	Remote Similarity	NPD201	Phase 2
0.6652	Remote Similarity	NPD2787	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD5853	Phase 3
0.6651	Remote Similarity	NPD5855	Phase 3
0.665	Remote Similarity	NPD2185	Clinical (unspecified phase)
0.665	Remote Similarity	NPD5106	Approved
0.665	Remote Similarity	NPD749	Clinical (unspecified phase)
0.665	Remote Similarity	NPD5105	Approved
0.6649	Remote Similarity	NPD2837	Discontinued
0.6637	Remote Similarity	NPD1996	Discontinued
0.6636	Remote Similarity	NPD4304	Discovery
0.6636	Remote Similarity	NPD4364	Phase 1
0.6634	Remote Similarity	NPD3927	Phase 2
0.6633	Remote Similarity	NPD2719	Clinical (unspecified phase)
0.6633	Remote Similarity	NPD2720	Phase 1
0.6632	Remote Similarity	NPD2172	Phase 1
0.6621	Remote Similarity	NPD4913	Phase 3
0.662	Remote Similarity	NPD3891	Phase 2
0.662	Remote Similarity	NPD3890	Phase 2
0.6618	Remote Similarity	NPD3505	Approved
0.6618	Remote Similarity	NPD2096	Phase 2
0.6618	Remote Similarity	NPD3506	Approved
0.6618	Remote Similarity	NPD2091	Phase 2
0.6616	Remote Similarity	NPD6771	Discontinued
0.6616	Remote Similarity	NPD2385	Clinical (unspecified phase)
0.6614	Remote Similarity	NPD1722	Approved
0.6605	Remote Similarity	NPD6999	Discontinued
0.6605	Remote Similarity	NPD7000	Clinical (unspecified phase)
0.6601	Remote Similarity	NPD482	Approved
0.6599	Remote Similarity	NPD2213	Approved
0.6599	Remote Similarity	NPD2214	Approved
0.6598	Remote Similarity	NPD5965	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD2443	Approved
0.6591	Remote Similarity	NPD2442	Approved
0.6589	Remote Similarity	NPD5446	Phase 2
0.6585	Remote Similarity	NPD4076	Approved
0.6585	Remote Similarity	NPD4079	Approved
0.6583	Remote Similarity	NPD1545	Discontinued
0.6583	Remote Similarity	NPD1631	Approved
0.658	Remote Similarity	NPD4374	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD4637	Clinical (unspecified phase)
0.6577	Remote Similarity	NPD5475	Discontinued
0.6575	Remote Similarity	NPD3967	Approved
0.6575	Remote Similarity	NPD7010	Phase 3
0.657	Remote Similarity	NPD2095	Phase 2
0.657	Remote Similarity	NPD3319	Phase 1
0.657	Remote Similarity	NPD3320	Approved
0.657	Remote Similarity	NPD2092	Phase 2
0.657	Remote Similarity	NPD2094	Phase 2
0.657	Remote Similarity	NPD3318	Approved
0.6569	Remote Similarity	NPD5104	Approved
0.6567	Remote Similarity	NPD1292	Clinical (unspecified phase)
0.6564	Remote Similarity	NPD6242	Discontinued
0.6557	Remote Similarity	NPD5505	Discontinued
0.6553	Remote Similarity	NPD6986	Phase 1
0.655	Remote Similarity	NPD2915	Discontinued
0.6549	Remote Similarity	NPD6470	Phase 3
0.6547	Remote Similarity	NPD6954	Phase 2
0.6545	Remote Similarity	NPD1506	Discontinued
0.6542	Remote Similarity	NPD2307	Discontinued
0.6538	Remote Similarity	NPD5040	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD1573	Approved
0.6535	Remote Similarity	NPD1575	Approved
0.6532	Remote Similarity	NPD6204	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD2061	Approved
0.6528	Remote Similarity	NPD1005	Phase 2
0.6528	Remote Similarity	NPD1004	Phase 2
0.6528	Remote Similarity	NPD6661	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD5854	Approved
0.6524	Remote Similarity	NPD2770	Discontinued
0.6524	Remote Similarity	NPD3486	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD3475	Approved
0.6522	Remote Similarity	NPD3476	Approved
0.652	Remote Similarity	NPD4128	Approved
0.652	Remote Similarity	NPD4883	Approved

Structure

NPC88115 OpenBabel07101719512D 27 31 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 -2.2618 -0.7349 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 -3.9938 0.2651 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 -4.8598 1.7651 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 -3.1278 0.7651 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 -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 1 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 -2.2618 0.2651 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 27 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 25 2 0 0 0 0 13 20 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 22 2 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 26 2 0 0 0 0 20 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	21777408
ChEMBL	CHEMBL518365
ZINC

Physicochemical Properties

Molecular Weight:	441.01
ALogP:	0.418
MLogP:	2.89
XLogP:	2.752
# Rotatable Bonds:	4
Polar Surface Area:	89.29
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	27

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