NPASS Natural Product

Natural Product: NPC143075

Natural Product ID:	NPC143075
Common Name:	n.a.
IUPAC Name:
Synonyms:	(+)-Dihydrodiscorhabdin A
Molecular Formula:	C18H16BrN3O2S
Standard InCHIKey:	YVUJBORJTOZQQY-DPNGTGFASA-N
Standard InCHI:	InChI=1S/C18H16BrN3O2S/c19-8-4-18-5-11(25-10(18)3-9(8)23)22-16-13(18)14-12-7(1-2-20-14)6-21-15(12)17(16)24/h4,6,9-11,21-23H,1-3,5H2/t9-,10+,11-,18-/m0/s1
Canonical SMILES:	BrC1=C[C@]23C[C@H](S[C@@H]2C[C@@H]1O)NC1=C3C2=NCCc3c2c(C1=O)[nH]c3
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
NPO33239	Higginsia	Genus	Stelligeridae	Eukaryota		Southern Australia		PMID[19226152]
NPO33311	spongosorite	Genus	Halichondriidae	Eukaryota		Southern Australia		PMID[19226152]

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
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	0.1	ug/ml	24908652
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	0.1	ug/ml	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	IC50	=	0.1	ug/ml	PubChem BioAssay data set

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 NPC143075 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	248
0.1-0.2	1401
0.2-0.3	9162
0.3-0.4	15684
0.4-0.5	2165
0.5-0.6	1677
0.6-0.7	496
0.7-0.8	36
0.8-0.85	9
0.85-0.9	8
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9086	High Similarity	NPC477414
0.9086	High Similarity	NPC225622
0.9086	High Similarity	NPC221726
0.8973	High Similarity	NPC473628
0.8824	High Similarity	NPC475874
0.8817	High Similarity	NPC474259
0.8817	High Similarity	NPC23476
0.8817	High Similarity	NPC477415
0.8718	High Similarity	NPC469563
0.85	High Similarity	NPC220594
0.85	High Similarity	NPC469562
0.8429	Intermediate Similarity	NPC268966
0.8396	Intermediate Similarity	NPC234403
0.8396	Intermediate Similarity	NPC79777
0.8316	Intermediate Similarity	NPC474258
0.8308	Intermediate Similarity	NPC469578
0.8229	Intermediate Similarity	NPC473946
0.8172	Intermediate Similarity	NPC262338
0.8105	Intermediate Similarity	NPC182940
0.8083	Intermediate Similarity	NPC469359
0.799	Intermediate Similarity	NPC475410
0.799	Intermediate Similarity	NPC477416
0.799	Intermediate Similarity	NPC469577
0.7861	Intermediate Similarity	NPC476143
0.7805	Intermediate Similarity	NPC88115
0.7799	Intermediate Similarity	NPC477413
0.7708	Intermediate Similarity	NPC186068
0.7707	Intermediate Similarity	NPC106757
0.7598	Intermediate Similarity	NPC477041
0.7598	Intermediate Similarity	NPC477044
0.7585	Intermediate Similarity	NPC476252
0.7534	Intermediate Similarity	NPC475635
0.7526	Intermediate Similarity	NPC274981
0.7476	Intermediate Similarity	NPC477045
0.7429	Intermediate Similarity	NPC175602
0.7391	Intermediate Similarity	NPC477420
0.7391	Intermediate Similarity	NPC477418
0.7381	Intermediate Similarity	NPC477043
0.7379	Intermediate Similarity	NPC74153
0.7368	Intermediate Similarity	NPC474492
0.7326	Intermediate Similarity	NPC471655
0.7324	Intermediate Similarity	NPC61038
0.7291	Intermediate Similarity	NPC209917
0.724	Intermediate Similarity	NPC470680
0.724	Intermediate Similarity	NPC100104
0.7233	Intermediate Similarity	NPC473821
0.72	Intermediate Similarity	NPC477042
0.7189	Intermediate Similarity	NPC207866
0.7163	Intermediate Similarity	NPC292361
0.7143	Intermediate Similarity	NPC110182
0.7129	Intermediate Similarity	NPC473814
0.7129	Intermediate Similarity	NPC78767
0.7089	Intermediate Similarity	NPC98715
0.7075	Intermediate Similarity	NPC300183
0.7064	Intermediate Similarity	NPC469544
0.7033	Intermediate Similarity	NPC93390
0.6991	Remote Similarity	NPC225821
0.6991	Remote Similarity	NPC46225
0.6985	Remote Similarity	NPC302647
0.6959	Remote Similarity	NPC127677
0.6959	Remote Similarity	NPC258062
0.6952	Remote Similarity	NPC294693
0.6951	Remote Similarity	NPC269270
0.6947	Remote Similarity	NPC100726
0.692	Remote Similarity	NPC14686
0.6878	Remote Similarity	NPC163055
0.6875	Remote Similarity	NPC473878
0.6869	Remote Similarity	NPC252338
0.6861	Remote Similarity	NPC472285
0.6857	Remote Similarity	NPC47190
0.6849	Remote Similarity	NPC271862
0.6839	Remote Similarity	NPC217021
0.6839	Remote Similarity	NPC470679
0.6833	Remote Similarity	NPC87856
0.6833	Remote Similarity	NPC151976
0.6823	Remote Similarity	NPC102664
0.6808	Remote Similarity	NPC227582
0.6806	Remote Similarity	NPC328318
0.6806	Remote Similarity	NPC328596
0.6802	Remote Similarity	NPC267965
0.6794	Remote Similarity	NPC255909
0.6794	Remote Similarity	NPC103119
0.6792	Remote Similarity	NPC157828
0.6792	Remote Similarity	NPC195239
0.6792	Remote Similarity	NPC202812
0.6765	Remote Similarity	NPC248454
0.6761	Remote Similarity	NPC11445
0.6759	Remote Similarity	NPC98864
0.6741	Remote Similarity	NPC132211
0.6729	Remote Similarity	NPC167710
0.6683	Remote Similarity	NPC284775
0.6682	Remote Similarity	NPC154339
0.6667	Remote Similarity	NPC267343
0.6667	Remote Similarity	NPC204491
0.6667	Remote Similarity	NPC63279
0.6667	Remote Similarity	NPC203614
0.6667	Remote Similarity	NPC471192
0.6651	Remote Similarity	NPC260900
0.665	Remote Similarity	NPC213468
0.6638	Remote Similarity	NPC297642
0.6637	Remote Similarity	NPC82370
0.6636	Remote Similarity	NPC317373
0.6635	Remote Similarity	NPC75544
0.662	Remote Similarity	NPC131887
0.6607	Remote Similarity	NPC471194
0.6607	Remote Similarity	NPC471193
0.6604	Remote Similarity	NPC83111
0.6603	Remote Similarity	NPC477003
0.6602	Remote Similarity	NPC151939
0.6594	Remote Similarity	NPC2395
0.6591	Remote Similarity	NPC327592
0.659	Remote Similarity	NPC74413
0.659	Remote Similarity	NPC477004
0.6589	Remote Similarity	NPC304203
0.6588	Remote Similarity	NPC17059
0.6574	Remote Similarity	NPC272483
0.6573	Remote Similarity	NPC476460
0.6571	Remote Similarity	NPC311282
0.6569	Remote Similarity	NPC6982
0.6562	Remote Similarity	NPC72956
0.6557	Remote Similarity	NPC321708
0.6553	Remote Similarity	NPC165743
0.6544	Remote Similarity	NPC248782
0.6537	Remote Similarity	NPC229893
0.6535	Remote Similarity	NPC71132
0.6535	Remote Similarity	NPC473310
0.6533	Remote Similarity	NPC153980
0.6533	Remote Similarity	NPC469762
0.6533	Remote Similarity	NPC6865
0.6533	Remote Similarity	NPC207020
0.6525	Remote Similarity	NPC70155
0.6524	Remote Similarity	NPC228835
0.6514	Remote Similarity	NPC474767
0.6509	Remote Similarity	NPC278434
0.6505	Remote Similarity	NPC149155
0.6505	Remote Similarity	NPC110500
0.6505	Remote Similarity	NPC203468
0.6498	Remote Similarity	NPC262898
0.6491	Remote Similarity	NPC477715
0.649	Remote Similarity	NPC55772
0.649	Remote Similarity	NPC248041
0.649	Remote Similarity	NPC283219
0.649	Remote Similarity	NPC126709
0.6488	Remote Similarity	NPC476517
0.6485	Remote Similarity	NPC311276
0.6482	Remote Similarity	NPC469785
0.6473	Remote Similarity	NPC267885
0.6471	Remote Similarity	NPC78020
0.6471	Remote Similarity	NPC138562
0.6471	Remote Similarity	NPC201700
0.6468	Remote Similarity	NPC477175
0.6468	Remote Similarity	NPC470730
0.6465	Remote Similarity	NPC472292
0.6463	Remote Similarity	NPC477714
0.6462	Remote Similarity	NPC315555
0.6462	Remote Similarity	NPC235684
0.6459	Remote Similarity	NPC300688
0.6457	Remote Similarity	NPC323927
0.6456	Remote Similarity	NPC34508
0.6455	Remote Similarity	NPC471944
0.6452	Remote Similarity	NPC77061
0.6452	Remote Similarity	NPC179701
0.6449	Remote Similarity	NPC476516
0.6445	Remote Similarity	NPC207851
0.6442	Remote Similarity	NPC157583
0.6441	Remote Similarity	NPC473239
0.6441	Remote Similarity	NPC475969
0.6441	Remote Similarity	NPC475859
0.6438	Remote Similarity	NPC235885
0.6438	Remote Similarity	NPC141428
0.6438	Remote Similarity	NPC476818
0.6435	Remote Similarity	NPC474177
0.6435	Remote Similarity	NPC326422
0.6432	Remote Similarity	NPC229348
0.6432	Remote Similarity	NPC317752
0.6432	Remote Similarity	NPC209362
0.6422	Remote Similarity	NPC54988
0.6419	Remote Similarity	NPC27041
0.6414	Remote Similarity	NPC279189
0.6414	Remote Similarity	NPC200553
0.6411	Remote Similarity	NPC176199
0.6411	Remote Similarity	NPC215795
0.6411	Remote Similarity	NPC11126
0.641	Remote Similarity	NPC472762
0.6406	Remote Similarity	NPC133366
0.6404	Remote Similarity	NPC194640
0.6404	Remote Similarity	NPC40779
0.6404	Remote Similarity	NPC469813
0.6404	Remote Similarity	NPC78375
0.6404	Remote Similarity	NPC476446
0.64	Remote Similarity	NPC162860
0.6398	Remote Similarity	NPC477176
0.6398	Remote Similarity	NPC470729
0.6396	Remote Similarity	NPC317701
0.6396	Remote Similarity	NPC123906
0.6395	Remote Similarity	NPC147446
0.639	Remote Similarity	NPC63751
0.6388	Remote Similarity	NPC318299
0.6383	Remote Similarity	NPC57690
0.6383	Remote Similarity	NPC476491

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC143075 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	167
0.1-0.2	568
0.2-0.3	908
0.3-0.4	2520
0.4-0.5	3179
0.5-0.6	1645
0.6-0.7	173
0.7-0.8	1
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
0.7079	Intermediate Similarity	NPD3178	Discontinued
0.6901	Remote Similarity	NPD6137	Clinical (unspecified phase)
0.6898	Remote Similarity	NPD5901	Discontinued
0.6681	Remote Similarity	NPD6173	Approved
0.6585	Remote Similarity	NPD4736	Clinical (unspecified phase)
0.6566	Remote Similarity	NPD276	Clinical (unspecified phase)
0.655	Remote Similarity	NPD1996	Discontinued
0.6524	Remote Similarity	NPD3607	Clinical (unspecified phase)
0.652	Remote Similarity	NPD3389	Approved
0.652	Remote Similarity	NPD3393	Approved
0.652	Remote Similarity	NPD3394	Approved
0.6516	Remote Similarity	NPD8272	Phase 2
0.6505	Remote Similarity	NPD482	Approved
0.6502	Remote Similarity	NPD6376	Discontinued
0.6502	Remote Similarity	NPD2510	Approved
0.6502	Remote Similarity	NPD2509	Approved
0.6486	Remote Similarity	NPD7289	Clinical (unspecified phase)
0.6476	Remote Similarity	NPD2095	Phase 2
0.6476	Remote Similarity	NPD5728	Clinical (unspecified phase)
0.6476	Remote Similarity	NPD2092	Phase 2
0.6476	Remote Similarity	NPD2094	Phase 2
0.6473	Remote Similarity	NPD749	Clinical (unspecified phase)
0.6445	Remote Similarity	NPD2096	Phase 2
0.6445	Remote Similarity	NPD2091	Phase 2
0.6444	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.6419	Remote Similarity	NPD6180	Clinical (unspecified phase)
0.6419	Remote Similarity	NPD3326	Clinical (unspecified phase)
0.6396	Remote Similarity	NPD8072	Approved
0.6394	Remote Similarity	NPD6044	Discontinued
0.6372	Remote Similarity	NPD7809	Clinical (unspecified phase)
0.6355	Remote Similarity	NPD3961	Discontinued
0.6351	Remote Similarity	NPD8073	Approved
0.6348	Remote Similarity	NPD2787	Clinical (unspecified phase)
0.6346	Remote Similarity	NPD5065	Approved
0.6337	Remote Similarity	NPD2213	Approved
0.6337	Remote Similarity	NPD2214	Approved
0.6333	Remote Similarity	NPD4076	Approved
0.6333	Remote Similarity	NPD4079	Approved
0.6326	Remote Similarity	NPD8110	Clinical (unspecified phase)
0.6323	Remote Similarity	NPD2121	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD3917	Approved
0.6316	Remote Similarity	NPD3916	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD3918	Approved
0.6311	Remote Similarity	NPD6838	Clinical (unspecified phase)
0.63	Remote Similarity	NPD7825	Clinical (unspecified phase)
0.6295	Remote Similarity	NPD8169	Discontinued
0.6295	Remote Similarity	NPD5426	Phase 3
0.6286	Remote Similarity	NPD3505	Approved
0.6286	Remote Similarity	NPD3506	Approved
0.6283	Remote Similarity	NPD7947	Clinical (unspecified phase)
0.6274	Remote Similarity	NPD1783	Clinical (unspecified phase)
0.6272	Remote Similarity	NPD7470	Discontinued
0.6272	Remote Similarity	NPD3915	Approved
0.6267	Remote Similarity	NPD4862	Clinical (unspecified phase)
0.6267	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6261	Remote Similarity	NPD6481	Clinical (unspecified phase)
0.6256	Remote Similarity	NPD7618	Phase 3
0.6256	Remote Similarity	NPD7619	Phase 3
0.6232	Remote Similarity	NPD5069	Clinical (unspecified phase)
0.6226	Remote Similarity	NPD6595	Phase 3
0.6226	Remote Similarity	NPD1643	Phase 3
0.6226	Remote Similarity	NPD1291	Clinical (unspecified phase)
0.6226	Remote Similarity	NPD5473	Discontinued
0.6222	Remote Similarity	NPD3947	Discontinued
0.622	Remote Similarity	NPD750	Phase 2
0.6215	Remote Similarity	NPD1096	Discontinued
0.6214	Remote Similarity	NPD1568	Clinical (unspecified phase)
0.6209	Remote Similarity	NPD2144	Approved
0.6205	Remote Similarity	NPD7187	Phase 2
0.6202	Remote Similarity	NPD1575	Approved
0.6202	Remote Similarity	NPD1573	Approved
0.6197	Remote Similarity	NPD6242	Discontinued
0.6195	Remote Similarity	NPD7001	Phase 3
0.6193	Remote Similarity	NPD5592	Clinical (unspecified phase)
0.6189	Remote Similarity	NPD2893	Phase 3
0.6188	Remote Similarity	NPD8248	Clinical (unspecified phase)
0.6188	Remote Similarity	NPD484	Approved
0.6186	Remote Similarity	NPD6610	Clinical (unspecified phase)
0.6184	Remote Similarity	NPD2125	Clinical (unspecified phase)
0.6182	Remote Similarity	NPD5975	Clinical (unspecified phase)
0.6176	Remote Similarity	NPD704	Clinical (unspecified phase)
0.6174	Remote Similarity	NPD8093	Discontinued
0.6168	Remote Similarity	NPD5105	Approved
0.6168	Remote Similarity	NPD5106	Approved
0.6165	Remote Similarity	NPD5088	Discontinued
0.6157	Remote Similarity	NPD4426	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD4848	Phase 1
0.615	Remote Similarity	NPD6323	Clinical (unspecified phase)
0.615	Remote Similarity	NPD6987	Phase 1
0.6147	Remote Similarity	NPD3794	Approved
0.6147	Remote Similarity	NPD3795	Approved
0.6147	Remote Similarity	NPD8094	Discontinued
0.6147	Remote Similarity	NPD4499	Approved
0.6143	Remote Similarity	NPD7000	Clinical (unspecified phase)
0.6143	Remote Similarity	NPD6999	Discontinued
0.6137	Remote Similarity	NPD5818	Discontinued
0.6132	Remote Similarity	NPD6203	Clinical (unspecified phase)
0.613	Remote Similarity	NPD4417	Approved
0.6129	Remote Similarity	NPD5590	Clinical (unspecified phase)
0.6129	Remote Similarity	NPD4988	Discontinued
0.6123	Remote Similarity	NPD7010	Phase 3
0.6123	Remote Similarity	NPD7958	Clinical (unspecified phase)
0.6123	Remote Similarity	NPD7957	Phase 1
0.6121	Remote Similarity	NPD7971	Clinical (unspecified phase)
0.6121	Remote Similarity	NPD7970	Approved
0.6121	Remote Similarity	NPD3038	Discontinued
0.6121	Remote Similarity	NPD8112	Clinical (unspecified phase)
0.6119	Remote Similarity	NPD4949	Discontinued
0.6119	Remote Similarity	NPD2336	Approved
0.6116	Remote Similarity	NPD6389	Clinical (unspecified phase)
0.6114	Remote Similarity	NPD2928	Phase 2
0.6109	Remote Similarity	NPD6165	Phase 2
0.6109	Remote Similarity	NPD6164	Phase 2
0.6106	Remote Similarity	NPD2639	Approved
0.6106	Remote Similarity	NPD2642	Approved
0.6104	Remote Similarity	NPD7195	Clinical (unspecified phase)
0.6101	Remote Similarity	NPD7234	Approved
0.6101	Remote Similarity	NPD7233	Approved
0.6099	Remote Similarity	NPD7204	Clinical (unspecified phase)
0.6095	Remote Similarity	NPD3610	Approved
0.6095	Remote Similarity	NPD3609	Approved
0.6091	Remote Similarity	NPD4922	Phase 2
0.6087	Remote Similarity	NPD6204	Clinical (unspecified phase)
0.6087	Remote Similarity	NPD1631	Approved
0.6085	Remote Similarity	NPD4075	Phase 2
0.6079	Remote Similarity	NPD4903	Approved
0.6079	Remote Similarity	NPD4905	Approved
0.6079	Remote Similarity	NPD4906	Approved
0.6077	Remote Similarity	NPD2185	Clinical (unspecified phase)
0.6077	Remote Similarity	NPD2844	Phase 3
0.607	Remote Similarity	NPD7666	Phase 3
0.607	Remote Similarity	NPD7665	Phase 2
0.6068	Remote Similarity	NPD8000	Clinical (unspecified phase)
0.6067	Remote Similarity	NPD8289	Discontinued
0.6063	Remote Similarity	NPD5575	Clinical (unspecified phase)
0.6061	Remote Similarity	NPD8013	Clinical (unspecified phase)
0.6056	Remote Similarity	NPD2753	Discontinued
0.6055	Remote Similarity	NPD4948	Discontinued
0.6054	Remote Similarity	NPD6664	Approved
0.6053	Remote Similarity	NPD4904	Approved
0.605	Remote Similarity	NPD6752	Phase 1
0.605	Remote Similarity	NPD6753	Phase 1
0.6049	Remote Similarity	NPD5040	Clinical (unspecified phase)
0.6048	Remote Similarity	NPD4184	Clinical (unspecified phase)
0.6045	Remote Similarity	NPD6630	Clinical (unspecified phase)
0.6044	Remote Similarity	NPD4600	Approved
0.6044	Remote Similarity	NPD4601	Approved
0.6044	Remote Similarity	NPD5043	Discontinued
0.6042	Remote Similarity	NPD4845	Discontinued
0.604	Remote Similarity	NPD2172	Phase 1
0.6036	Remote Similarity	NPD7944	Discontinued
0.6035	Remote Similarity	NPD6176	Phase 1
0.603	Remote Similarity	NPD751	Clinical (unspecified phase)
0.6029	Remote Similarity	NPD4643	Clinical (unspecified phase)
0.6029	Remote Similarity	NPD5257	Clinical (unspecified phase)
0.6027	Remote Similarity	NPD6068	Discontinued
0.6026	Remote Similarity	NPD8493	Clinical (unspecified phase)
0.6018	Remote Similarity	NPD5017	Discontinued
0.6018	Remote Similarity	NPD7903	Clinical (unspecified phase)
0.6017	Remote Similarity	NPD4051	Discontinued
0.6009	Remote Similarity	NPD8115	Approved
0.6009	Remote Similarity	NPD2307	Discontinued
0.6009	Remote Similarity	NPD8114	Approved
0.6009	Remote Similarity	NPD2290	Phase 3
0.6009	Remote Similarity	NPD3238	Discontinued
0.6009	Remote Similarity	NPD2289	Phase 3
0.6008	Remote Similarity	NPD6995	Phase 1
0.6	Remote Similarity	NPD6026	Approved
0.6	Remote Similarity	NPD2481	Approved
0.6	Remote Similarity	NPD2640	Approved
0.6	Remote Similarity	NPD4959	Approved
0.6	Remote Similarity	NPD2641	Approved
0.6	Remote Similarity	NPD4960	Approved
0.6	Remote Similarity	NPD2479	Phase 3
0.5991	Remote Similarity	NPD7927	Clinical (unspecified phase)
0.5991	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.5991	Remote Similarity	NPD4614	Clinical (unspecified phase)
0.5991	Remote Similarity	NPD6178	Phase 3
0.5991	Remote Similarity	NPD7564	Discontinued
0.5991	Remote Similarity	NPD6152	Phase 1
0.599	Remote Similarity	NPD1404	Approved
0.599	Remote Similarity	NPD2511	Approved
0.599	Remote Similarity	NPD3100	Discontinued
0.599	Remote Similarity	NPD1403	Approved
0.5982	Remote Similarity	NPD8431	Approved
0.5981	Remote Similarity	NPD2720	Phase 1
0.5981	Remote Similarity	NPD2719	Clinical (unspecified phase)
0.5976	Remote Similarity	NPD946	Discontinued
0.5975	Remote Similarity	NPD7878	Phase 2
0.5975	Remote Similarity	NPD6292	Clinical (unspecified phase)
0.5975	Remote Similarity	NPD8405	Clinical (unspecified phase)
0.5974	Remote Similarity	NPD1600	Suspended
0.5973	Remote Similarity	NPD6479	Discontinued
0.5966	Remote Similarity	NPD4852	Phase 2
0.5966	Remote Similarity	NPD7594	Clinical (unspecified phase)
0.5963	Remote Similarity	NPD3082	Discontinued
0.5962	Remote Similarity	NPD4883	Approved
0.5958	Remote Similarity	NPD7269	Clinical (unspecified phase)
0.5957	Remote Similarity	NPD4415	Approved
0.5956	Remote Similarity	NPD2947	Clinical (unspecified phase)

Structure

NPC143075 OpenBabel07101718202D 25 30 0 0 1 0 0 0 0 0999 V2000 0.6660 3.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0846 2.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7407 1.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 2.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 0.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7772 2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 2.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8972 2.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7556 2.2390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8673 0.7521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6488 -0.3124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6864 2.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 1.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8723 0.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 1.2650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9122 3.7518 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2232 2.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8095 1.7327 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 -3.6291 2.7260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 0.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6448 -0.2228 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 20 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 23 1 6 0 0 0 10 18 1 6 0 0 0 10 25 1 0 0 0 0 11 5 1 6 0 0 0 11 22 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 24 2 0 0 0 0 18 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	45268804
ChEMBL	CHEMBL560561
ZINC

Physicochemical Properties

Molecular Weight:	417.01
ALogP:	-0.6618
MLogP:	2.67
XLogP:	1.931
# Rotatable Bonds:	2
Polar Surface Area:	102.78
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	6
# Heavy Atoms:	25

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs