NPASS Natural Product

Natural Product: NPC46895

Natural Product ID:	NPC46895
Common Name:	Pterocellin C
IUPAC Name:	8-methoxy-1-(2-methylpropyl)-6-(5-oxohexyl)pyrido[4,3-b]indolizine-5,7-dione
Synonyms:	Pterocellin C
Molecular Formula:	C22H26N2O4
Standard InCHIKey:	AMAJESHGZRCEHZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C22H26N2O4/c1-13(2)11-17-19-16(9-10-23-17)22(27)20-15(8-6-5-7-14(3)25)21(26)18(28-4)12-24(19)20/h9-10,12-13H,5-8,11H2,1-4H3
Canonical SMILES:	COc1cn2c3c(nccc3C(=O)c2c(c1=O)CCCCC(=O)C)CC(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Collection Location	Reference
NPO24293	Neorautanenia mitis	Species	Fabaceae	Eukaryota		UNPD*
NPO25419	Pterocella vesiculosa	Species	NA	NA	Alderman Islands off the North Island of New Zealand	PMID[18052329]
NPO25419	Pterocella vesiculosa	Species	NA	NA	New Zealand	PMID[18052329]
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota		UNPD*
NPO26055	Relhania fruticosa	Species	Asteraceae	Eukaryota		UNPD*

Biological Activity

Activity Type	# Activity
IC50	1
MIC	1

Activity Type	# Activity
Cell Line	1
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	0.2	ug	18052329
NPT168	Cell Line	P388	Mus musculus	IC50	>	6.25	ug/ml	18052329

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 NPC46895 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	1828
0.2-0.3	8972
0.3-0.4	13755
0.4-0.5	3122
0.5-0.6	1579
0.6-0.7	1218
0.7-0.8	162
0.8-0.85	0
0.85-0.9	1
0.9-0.95	3
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9816	High Similarity	NPC61011
0.9693	High Similarity	NPC83774
0.9341	High Similarity	NPC73994
0.9106	High Similarity	NPC143977
0.9101	High Similarity	NPC121327
0.8729	High Similarity	NPC81535
0.7821	Intermediate Similarity	NPC469529
0.7812	Intermediate Similarity	NPC472062
0.7812	Intermediate Similarity	NPC472063
0.7812	Intermediate Similarity	NPC472069
0.7802	Intermediate Similarity	NPC191415
0.7778	Intermediate Similarity	NPC70406
0.7778	Intermediate Similarity	NPC217021
0.7778	Intermediate Similarity	NPC470679
0.7737	Intermediate Similarity	NPC106824
0.773	Intermediate Similarity	NPC118084
0.7692	Intermediate Similarity	NPC472064
0.7692	Intermediate Similarity	NPC472065
0.7684	Intermediate Similarity	NPC472116
0.7656	Intermediate Similarity	NPC284338
0.763	Intermediate Similarity	NPC251391
0.7627	Intermediate Similarity	NPC265100
0.7604	Intermediate Similarity	NPC474916
0.7602	Intermediate Similarity	NPC105811
0.7596	Intermediate Similarity	NPC12649
0.7588	Intermediate Similarity	NPC467188
0.7579	Intermediate Similarity	NPC267343
0.7579	Intermediate Similarity	NPC326422
0.7576	Intermediate Similarity	NPC472070
0.7571	Intermediate Similarity	NPC242116
0.7568	Intermediate Similarity	NPC102755
0.7566	Intermediate Similarity	NPC114974
0.7558	Intermediate Similarity	NPC123906
0.7554	Intermediate Similarity	NPC471997
0.7542	Intermediate Similarity	NPC114637
0.7514	Intermediate Similarity	NPC470680
0.7514	Intermediate Similarity	NPC100104
0.7514	Intermediate Similarity	NPC313889
0.7514	Intermediate Similarity	NPC473878
0.7513	Intermediate Similarity	NPC154339
0.75	Intermediate Similarity	NPC472293
0.75	Intermediate Similarity	NPC70949
0.7487	Intermediate Similarity	NPC282103
0.7486	Intermediate Similarity	NPC209362
0.7474	Intermediate Similarity	NPC117244
0.7474	Intermediate Similarity	NPC74413
0.7474	Intermediate Similarity	NPC473763
0.7462	Intermediate Similarity	NPC472259
0.7458	Intermediate Similarity	NPC80681
0.7448	Intermediate Similarity	NPC135950
0.7446	Intermediate Similarity	NPC284775
0.7437	Intermediate Similarity	NPC266249
0.7433	Intermediate Similarity	NPC258480
0.7433	Intermediate Similarity	NPC477003
0.743	Intermediate Similarity	NPC478182
0.7423	Intermediate Similarity	NPC168911
0.7421	Intermediate Similarity	NPC469489
0.7411	Intermediate Similarity	NPC317701
0.7399	Intermediate Similarity	NPC100726
0.7385	Intermediate Similarity	NPC237414
0.7385	Intermediate Similarity	NPC472297
0.7385	Intermediate Similarity	NPC103361
0.7385	Intermediate Similarity	NPC472296
0.7371	Intermediate Similarity	NPC167710
0.7363	Intermediate Similarity	NPC65080
0.7363	Intermediate Similarity	NPC123839
0.736	Intermediate Similarity	NPC57398
0.736	Intermediate Similarity	NPC260900
0.736	Intermediate Similarity	NPC474492
0.7358	Intermediate Similarity	NPC202812
0.7351	Intermediate Similarity	NPC234987
0.7348	Intermediate Similarity	NPC41717
0.7344	Intermediate Similarity	NPC472292
0.7337	Intermediate Similarity	NPC238457
0.7333	Intermediate Similarity	NPC212213
0.732	Intermediate Similarity	NPC79356
0.732	Intermediate Similarity	NPC102592
0.7303	Intermediate Similarity	NPC213914
0.7293	Intermediate Similarity	NPC233380
0.7292	Intermediate Similarity	NPC476460
0.7292	Intermediate Similarity	NPC138370
0.7288	Intermediate Similarity	NPC229055
0.7287	Intermediate Similarity	NPC159125
0.7273	Intermediate Similarity	NPC472260
0.7263	Intermediate Similarity	NPC66210
0.7263	Intermediate Similarity	NPC293487
0.7258	Intermediate Similarity	NPC157583
0.7254	Intermediate Similarity	NPC216550
0.7247	Intermediate Similarity	NPC74357
0.7245	Intermediate Similarity	NPC239954
0.7243	Intermediate Similarity	NPC469938
0.724	Intermediate Similarity	NPC324091
0.7233	Intermediate Similarity	NPC27041
0.7231	Intermediate Similarity	NPC109922
0.7231	Intermediate Similarity	NPC128244
0.7216	Intermediate Similarity	NPC247735
0.7216	Intermediate Similarity	NPC269886
0.7216	Intermediate Similarity	NPC472210
0.7216	Intermediate Similarity	NPC198673
0.7216	Intermediate Similarity	NPC81802
0.7216	Intermediate Similarity	NPC472295
0.7208	Intermediate Similarity	NPC123395
0.7204	Intermediate Similarity	NPC151635
0.7198	Intermediate Similarity	NPC42372
0.719	Intermediate Similarity	NPC122436
0.7176	Intermediate Similarity	NPC65408
0.7165	Intermediate Similarity	NPC47190
0.7158	Intermediate Similarity	NPC207851
0.7158	Intermediate Similarity	NPC56233
0.7158	Intermediate Similarity	NPC478183
0.7158	Intermediate Similarity	NPC228835
0.7157	Intermediate Similarity	NPC149708
0.7151	Intermediate Similarity	NPC139763
0.7151	Intermediate Similarity	NPC293216
0.715	Intermediate Similarity	NPC472112
0.7143	Intermediate Similarity	NPC113626
0.7143	Intermediate Similarity	NPC478184
0.7143	Intermediate Similarity	NPC472752
0.7135	Intermediate Similarity	NPC281094
0.7128	Intermediate Similarity	NPC248462
0.7128	Intermediate Similarity	NPC304203
0.7122	Intermediate Similarity	NPC118940
0.712	Intermediate Similarity	NPC470894
0.712	Intermediate Similarity	NPC133003
0.712	Intermediate Similarity	NPC295158
0.7119	Intermediate Similarity	NPC471655
0.7114	Intermediate Similarity	NPC327592
0.711	Intermediate Similarity	NPC101350
0.7109	Intermediate Similarity	NPC229893
0.7107	Intermediate Similarity	NPC227582
0.7105	Intermediate Similarity	NPC143533
0.71	Intermediate Similarity	NPC328318
0.71	Intermediate Similarity	NPC328596
0.7098	Intermediate Similarity	NPC209917
0.7097	Intermediate Similarity	NPC252572
0.7097	Intermediate Similarity	NPC477976
0.7092	Intermediate Similarity	NPC220151
0.7092	Intermediate Similarity	NPC19692
0.709	Intermediate Similarity	NPC15840
0.709	Intermediate Similarity	NPC477042
0.7088	Intermediate Similarity	NPC478185
0.7087	Intermediate Similarity	NPC234078
0.7087	Intermediate Similarity	NPC221100
0.7081	Intermediate Similarity	NPC32534
0.7079	Intermediate Similarity	NPC317373
0.7074	Intermediate Similarity	NPC237188
0.7064	Intermediate Similarity	NPC235685
0.7047	Intermediate Similarity	NPC278434
0.7044	Intermediate Similarity	NPC225821
0.7043	Intermediate Similarity	NPC249614
0.7039	Intermediate Similarity	NPC471194
0.7039	Intermediate Similarity	NPC153980
0.7039	Intermediate Similarity	NPC471193
0.7039	Intermediate Similarity	NPC6865
0.703	Intermediate Similarity	NPC477043
0.703	Intermediate Similarity	NPC88115
0.702	Intermediate Similarity	NPC473814
0.702	Intermediate Similarity	NPC78767
0.7016	Intermediate Similarity	NPC243058
0.7015	Intermediate Similarity	NPC106757
0.701	Intermediate Similarity	NPC255909
0.701	Intermediate Similarity	NPC258062
0.701	Intermediate Similarity	NPC470190
0.7005	Intermediate Similarity	NPC93390
0.7005	Intermediate Similarity	NPC195239
0.7005	Intermediate Similarity	NPC157828
0.7	Intermediate Similarity	NPC24864
0.7	Intermediate Similarity	NPC252338
0.6995	Remote Similarity	NPC311858
0.6995	Remote Similarity	NPC62749
0.6995	Remote Similarity	NPC90415
0.6995	Remote Similarity	NPC94752
0.6994	Remote Similarity	NPC471574
0.699	Remote Similarity	NPC72956
0.699	Remote Similarity	NPC472113
0.6989	Remote Similarity	NPC471943
0.6989	Remote Similarity	NPC91895
0.6985	Remote Similarity	NPC477044
0.6985	Remote Similarity	NPC477041
0.6984	Remote Similarity	NPC84827
0.6984	Remote Similarity	NPC14113
0.6984	Remote Similarity	NPC64436
0.6984	Remote Similarity	NPC145885
0.6979	Remote Similarity	NPC467063
0.6979	Remote Similarity	NPC472119
0.6979	Remote Similarity	NPC203635
0.6979	Remote Similarity	NPC285923
0.6977	Remote Similarity	NPC472288
0.6971	Remote Similarity	NPC477979
0.6971	Remote Similarity	NPC474412
0.697	Remote Similarity	NPC11445
0.697	Remote Similarity	NPC292361
0.6966	Remote Similarity	NPC102664
0.6965	Remote Similarity	NPC471944
0.6963	Remote Similarity	NPC470677
0.6959	Remote Similarity	NPC472323
0.6957	Remote Similarity	NPC21174
0.6957	Remote Similarity	NPC271797
0.6957	Remote Similarity	NPC274981
0.6957	Remote Similarity	NPC318299

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC46895 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	177
0.1-0.2	566
0.2-0.3	872
0.3-0.4	1740
0.4-0.5	2520
0.5-0.6	2259
0.6-0.7	944
0.7-0.8	83
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
0.7829	Intermediate Similarity	NPD5088	Discontinued
0.7705	Intermediate Similarity	NPD4011	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD1343	Approved
0.7688	Intermediate Similarity	NPD4988	Discontinued
0.7554	Intermediate Similarity	NPD1291	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD180	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1270	Approved
0.7486	Intermediate Similarity	NPD1568	Clinical (unspecified phase)
0.7462	Intermediate Similarity	NPD3947	Discontinued
0.7458	Intermediate Similarity	NPD1630	Approved
0.7438	Intermediate Similarity	NPD3393	Approved
0.7438	Intermediate Similarity	NPD3394	Approved
0.7438	Intermediate Similarity	NPD3389	Approved
0.7437	Intermediate Similarity	NPD2510	Approved
0.7437	Intermediate Similarity	NPD2509	Approved
0.7411	Intermediate Similarity	NPD2121	Clinical (unspecified phase)
0.7382	Intermediate Similarity	NPD2336	Approved
0.738	Intermediate Similarity	NPD7401	Clinical (unspecified phase)
0.7374	Intermediate Similarity	NPD6987	Phase 1
0.7366	Intermediate Similarity	NPD2479	Phase 3
0.7366	Intermediate Similarity	NPD2481	Approved
0.7363	Intermediate Similarity	NPD1575	Approved
0.7363	Intermediate Similarity	NPD1573	Approved
0.7356	Intermediate Similarity	NPD6173	Approved
0.7349	Intermediate Similarity	NPD1627	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD1631	Approved
0.732	Intermediate Similarity	NPD4848	Phase 1
0.7306	Intermediate Similarity	NPD460	Discontinued
0.7294	Intermediate Similarity	NPD569	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD4524	Discontinued
0.7253	Intermediate Similarity	NPD4174	Clinical (unspecified phase)
0.7245	Intermediate Similarity	NPD4987	Clinical (unspecified phase)
0.7243	Intermediate Similarity	NPD4736	Clinical (unspecified phase)
0.7231	Intermediate Similarity	NPD2307	Discontinued
0.7222	Intermediate Similarity	NPD2511	Approved
0.7219	Intermediate Similarity	NPD8304	Clinical (unspecified phase)
0.7214	Intermediate Similarity	NPD3905	Phase 3
0.7213	Intermediate Similarity	NPD1292	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD2879	Approved
0.7186	Intermediate Similarity	NPD2881	Approved
0.7184	Intermediate Similarity	NPD2412	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD201	Phase 2
0.7176	Intermediate Similarity	NPD200	Phase 2
0.7173	Intermediate Similarity	NPD5820	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD8248	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD3326	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD3321	Discontinued
0.7143	Intermediate Similarity	NPD1783	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7061	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD5887	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD7712	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD5072	Discontinued
0.7107	Intermediate Similarity	NPD1952	Discontinued
0.7105	Intermediate Similarity	NPD5728	Clinical (unspecified phase)
0.71	Intermediate Similarity	NPD7187	Phase 2
0.7088	Intermediate Similarity	NPD5400	Approved
0.7087	Intermediate Similarity	NPD6787	Phase 2
0.7083	Intermediate Similarity	NPD4426	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD5965	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD7927	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD4614	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD5475	Discontinued
0.7068	Intermediate Similarity	NPD3607	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD1096	Discontinued
0.7065	Intermediate Similarity	NPD4643	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD272	Approved
0.7059	Intermediate Similarity	NPD1586	Approved
0.7053	Intermediate Similarity	NPD3178	Discontinued
0.705	Intermediate Similarity	NPD5017	Discontinued
0.7035	Intermediate Similarity	NPD7000	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD6999	Discontinued
0.7035	Intermediate Similarity	NPD2896	Discontinued
0.7035	Intermediate Similarity	NPD6137	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD6454	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD3476	Approved
0.7024	Intermediate Similarity	NPD3475	Approved
0.7024	Intermediate Similarity	NPD4051	Discontinued
0.7011	Intermediate Similarity	NPD2915	Discontinued
0.701	Intermediate Similarity	NPD7233	Approved
0.701	Intermediate Similarity	NPD7234	Approved
0.701	Intermediate Similarity	NPD7191	Phase 2
0.7005	Intermediate Similarity	NPD7944	Discontinued
0.7005	Intermediate Similarity	NPD5975	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD3315	Phase 3
0.6995	Remote Similarity	NPD5444	Phase 1
0.6995	Remote Similarity	NPD2008	Discontinued
0.6995	Remote Similarity	NPD7568	Phase 1
0.699	Remote Similarity	NPD6567	Clinical (unspecified phase)
0.699	Remote Similarity	NPD5505	Discontinued
0.6986	Remote Similarity	NPD8000	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD2753	Discontinued
0.698	Remote Similarity	NPD5513	Phase 2
0.6979	Remote Similarity	NPD721	Approved
0.6979	Remote Similarity	NPD7483	Phase 2
0.6979	Remote Similarity	NPD6178	Phase 3
0.6979	Remote Similarity	NPD7482	Phase 2
0.6978	Remote Similarity	NPD2214	Approved
0.6978	Remote Similarity	NPD2213	Approved
0.697	Remote Similarity	NPD7818	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD6790	Phase 1
0.6967	Remote Similarity	NPD1996	Discontinued
0.6967	Remote Similarity	NPD6242	Discontinued
0.6965	Remote Similarity	NPD7903	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD3840	Phase 2
0.6961	Remote Similarity	NPD3839	Phase 2
0.6959	Remote Similarity	NPD2770	Discontinued
0.6957	Remote Similarity	NPD2411	Approved
0.695	Remote Similarity	NPD6661	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD1587	Approved
0.6946	Remote Similarity	NPD3247	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD2118	Approved
0.6946	Remote Similarity	NPD6288	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD2119	Approved
0.6942	Remote Similarity	NPD6204	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD1658	Discontinued
0.6939	Remote Similarity	NPD6180	Clinical (unspecified phase)
0.6932	Remote Similarity	NPD751	Clinical (unspecified phase)
0.6931	Remote Similarity	NPD4924	Clinical (unspecified phase)
0.6931	Remote Similarity	NPD3238	Discontinued
0.6923	Remote Similarity	NPD2581	Approved
0.6923	Remote Similarity	NPD5888	Phase 2
0.6923	Remote Similarity	NPD2582	Approved
0.6915	Remote Similarity	NPD750	Phase 2
0.6912	Remote Similarity	NPD3967	Approved
0.6912	Remote Similarity	NPD7289	Clinical (unspecified phase)
0.691	Remote Similarity	NPD4703	Approved
0.691	Remote Similarity	NPD4702	Approved
0.6904	Remote Similarity	NPD4922	Phase 2
0.6904	Remote Similarity	NPD3431	Approved
0.6904	Remote Similarity	NPD3430	Approved
0.6897	Remote Similarity	NPD4804	Approved
0.6895	Remote Similarity	NPD5755	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD1600	Suspended
0.6888	Remote Similarity	NPD4499	Approved
0.6887	Remote Similarity	NPD5827	Discontinued
0.6884	Remote Similarity	NPD6226	Phase 3
0.6878	Remote Similarity	NPD4883	Approved
0.6875	Remote Similarity	NPD3717	Discontinued
0.6875	Remote Similarity	NPD6954	Phase 2
0.6865	Remote Similarity	NPD3583	Phase 2
0.6863	Remote Similarity	NPD5901	Discontinued
0.6857	Remote Similarity	NPD4851	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD5592	Clinical (unspecified phase)
0.6847	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD7665	Phase 2
0.6845	Remote Similarity	NPD7666	Phase 3
0.6842	Remote Similarity	NPD3794	Approved
0.6842	Remote Similarity	NPD3795	Approved
0.6837	Remote Similarity	NPD4334	Discontinued
0.6837	Remote Similarity	NPD5016	Approved
0.6834	Remote Similarity	NPD4602	Approved
0.6832	Remote Similarity	NPD6479	Discontinued
0.6831	Remote Similarity	NPD820	Phase 3
0.6829	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD7001	Phase 3
0.6825	Remote Similarity	NPD2787	Clinical (unspecified phase)
0.6825	Remote Similarity	NPD4989	Phase 2
0.6824	Remote Similarity	NPD715	Phase 3
0.6823	Remote Similarity	NPD5473	Discontinued
0.6823	Remote Similarity	NPD3927	Phase 2
0.6823	Remote Similarity	NPD1643	Phase 3
0.6821	Remote Similarity	NPD4940	Approved
0.6818	Remote Similarity	NPD4805	Approved
0.6818	Remote Similarity	NPD5020	Approved
0.6818	Remote Similarity	NPD4376	Phase 3
0.6816	Remote Similarity	NPD7204	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD9271	Approved
0.6812	Remote Similarity	NPD3968	Approved
0.6805	Remote Similarity	NPD1095	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD2091	Phase 2
0.6804	Remote Similarity	NPD7564	Discontinued
0.6804	Remote Similarity	NPD2096	Phase 2
0.6802	Remote Similarity	NPD4029	Approved
0.6802	Remote Similarity	NPD1905	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD4028	Approved
0.6802	Remote Similarity	NPD4030	Approved
0.6802	Remote Similarity	NPD5685	Approved
0.6802	Remote Similarity	NPD5686	Approved
0.68	Remote Similarity	NPD2289	Phase 3
0.68	Remote Similarity	NPD2290	Phase 3
0.6798	Remote Similarity	NPD175	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD4429	Discontinued
0.6791	Remote Similarity	NPD6446	Discontinued
0.6789	Remote Similarity	NPD5801	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD4948	Discontinued
0.6786	Remote Similarity	NPD3246	Discontinued
0.6782	Remote Similarity	NPD6239	Discontinued
0.6769	Remote Similarity	NPD4336	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD5555	Phase 1
0.6768	Remote Similarity	NPD3785	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD6206	Phase 1
0.6763	Remote Similarity	NPD7232	Discontinued
0.6761	Remote Similarity	NPD7404	Approved
0.6761	Remote Similarity	NPD107	Approved
0.6757	Remote Similarity	NPD4958	Clinical (unspecified phase)
0.6755	Remote Similarity	NPD4640	Approved
0.6755	Remote Similarity	NPD4639	Approved
0.6755	Remote Similarity	NPD4638	Approved
0.6754	Remote Similarity	NPD749	Clinical (unspecified phase)
0.6754	Remote Similarity	NPD3004	Clinical (unspecified phase)

Structure

CID46895 OpenBabel06191715382D 28 30 0 0 0 0 0 0 0 0999 V2000 -2.3566 -3.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 -2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6126 6.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 0.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 4.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0908 4.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 2.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5321 1.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3759 0.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 -1.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8442 -0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 -2.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 5.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 1.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6879 0.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5324 -0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6881 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 1.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3761 0.0007 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 0.9618 5.9475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5544 1.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 2.4623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 -0.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 24 1 0 0 0 0 14 25 2 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 18 21 1 0 0 0 0 18 28 1 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 26 2 0 0 0 0 22 27 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	24770104
ChEMBL	CHEMBL402176
ZINC

Physicochemical Properties

Molecular Weight:	382.19
ALogP:	-1.3382
MLogP:	3.22
XLogP:	3.795
# Rotatable Bonds:	12
Polar Surface Area:	76.57
# H-Bond Aceptor:	6
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	28

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