NPASS Natural Product

Natural Product: NPC87043

Natural Product ID:	NPC87043
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C16H12O5
Standard InCHIKey:	MLWIYODOURBGPI-MRXNPFEDSA-N
Standard InCHI:	InChI=1S/C16H12O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,17,19-20H,6-7H2/t16-/m1/s1
Canonical SMILES:	Oc1ccc2c(c1)OC[C@]1(C2=C2C=C(O)C(=O)C=C2C1)O
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
NPO29935	Caesalpinia sappan	Species	Fabaceae	Eukaryota	heartwood			PMID[21800859]

Biological Activity

Activity Type	# Activity
Potency	18

Activity Type	# Activity
Individual Protein	12
Others	4
Protein-Protein Interaction	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	19952.6	nM	PubChem BioAssay data set
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	1995.3	nM	PubChem BioAssay data set
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	8912.5	nM	PubChem BioAssay data set
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	3162.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	=	15848.9	nM	PubChem BioAssay data set
NPT55	Individual Protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	22334.2	nM	PubChem BioAssay data set
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		11220.2	nM	PubChem BioAssay data set
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency		25118.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		6513.1	nM	PubChem BioAssay data set
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency		12589.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		15848.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		39810.7	nM	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 NPC87043 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	254
0.1-0.2	1167
0.2-0.3	2600
0.3-0.4	6650
0.4-0.5	6751
0.5-0.6	2628
0.6-0.7	5251
0.7-0.8	5237
0.8-0.85	335
0.85-0.9	15
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC476420
0.8696	High Similarity	NPC266245
0.8657	High Similarity	NPC87224
0.8657	High Similarity	NPC222572
0.8611	High Similarity	NPC229190
0.8571	High Similarity	NPC207179
0.8571	High Similarity	NPC167571
0.8571	High Similarity	NPC278552
0.855	High Similarity	NPC190454
0.855	High Similarity	NPC97432
0.85	High Similarity	NPC294456
0.85	High Similarity	NPC212124
0.85	High Similarity	NPC225106
0.85	High Similarity	NPC184861
0.85	High Similarity	NPC309452
0.85	High Similarity	NPC281014
0.8467	Intermediate Similarity	NPC162801
0.8451	Intermediate Similarity	NPC195357
0.8451	Intermediate Similarity	NPC152771
0.844	Intermediate Similarity	NPC279573
0.8435	Intermediate Similarity	NPC241636
0.8429	Intermediate Similarity	NPC224543
0.8429	Intermediate Similarity	NPC78746
0.8429	Intermediate Similarity	NPC188380
0.8425	Intermediate Similarity	NPC472918
0.8417	Intermediate Similarity	NPC117048
0.8417	Intermediate Similarity	NPC124085
0.8414	Intermediate Similarity	NPC212697
0.838	Intermediate Similarity	NPC312881
0.8378	Intermediate Similarity	NPC267117
0.8369	Intermediate Similarity	NPC232246
0.8369	Intermediate Similarity	NPC153818
0.8358	Intermediate Similarity	NPC98509
0.8357	Intermediate Similarity	NPC33986
0.8356	Intermediate Similarity	NPC148011
0.8356	Intermediate Similarity	NPC1940
0.8345	Intermediate Similarity	NPC215037
0.8345	Intermediate Similarity	NPC92805
0.8345	Intermediate Similarity	NPC85435
0.8333	Intermediate Similarity	NPC29734
0.8333	Intermediate Similarity	NPC103799
0.8333	Intermediate Similarity	NPC150023
0.8322	Intermediate Similarity	NPC287286
0.8322	Intermediate Similarity	NPC471229
0.8311	Intermediate Similarity	NPC277032
0.831	Intermediate Similarity	NPC151946
0.831	Intermediate Similarity	NPC211110
0.8299	Intermediate Similarity	NPC44721
0.8299	Intermediate Similarity	NPC3779
0.8299	Intermediate Similarity	NPC476182
0.8299	Intermediate Similarity	NPC176869
0.8299	Intermediate Similarity	NPC122828
0.8299	Intermediate Similarity	NPC211466
0.8299	Intermediate Similarity	NPC40086
0.8298	Intermediate Similarity	NPC38099
0.8298	Intermediate Similarity	NPC26954
0.8298	Intermediate Similarity	NPC20829
0.8298	Intermediate Similarity	NPC262585
0.8298	Intermediate Similarity	NPC18189
0.8298	Intermediate Similarity	NPC3049
0.8288	Intermediate Similarity	NPC142731
0.8288	Intermediate Similarity	NPC279417
0.8288	Intermediate Similarity	NPC306607
0.8288	Intermediate Similarity	NPC326506
0.8288	Intermediate Similarity	NPC208176
0.8288	Intermediate Similarity	NPC49130
0.8288	Intermediate Similarity	NPC62290
0.8288	Intermediate Similarity	NPC4152
0.8286	Intermediate Similarity	NPC98179
0.8286	Intermediate Similarity	NPC253574
0.8284	Intermediate Similarity	NPC38761
0.8284	Intermediate Similarity	NPC76465
0.8276	Intermediate Similarity	NPC471824
0.8273	Intermediate Similarity	NPC280476
0.8273	Intermediate Similarity	NPC281558
0.8273	Intermediate Similarity	NPC119985
0.8271	Intermediate Similarity	NPC54972
0.8261	Intermediate Similarity	NPC113098
0.8261	Intermediate Similarity	NPC146615
0.8258	Intermediate Similarity	NPC93398
0.8258	Intermediate Similarity	NPC258979
0.8258	Intermediate Similarity	NPC8283
0.8255	Intermediate Similarity	NPC116822
0.8248	Intermediate Similarity	NPC47283
0.8248	Intermediate Similarity	NPC39064
0.8243	Intermediate Similarity	NPC287294
0.8239	Intermediate Similarity	NPC474687
0.8239	Intermediate Similarity	NPC155963
0.8235	Intermediate Similarity	NPC471215
0.8235	Intermediate Similarity	NPC50315
0.8235	Intermediate Similarity	NPC230479
0.8235	Intermediate Similarity	NPC26879
0.8235	Intermediate Similarity	NPC283049
0.8235	Intermediate Similarity	NPC262573
0.8227	Intermediate Similarity	NPC151224
0.8227	Intermediate Similarity	NPC164787
0.8227	Intermediate Similarity	NPC472525
0.8219	Intermediate Similarity	NPC469701
0.8214	Intermediate Similarity	NPC318400
0.8214	Intermediate Similarity	NPC163557
0.8214	Intermediate Similarity	NPC167111
0.8214	Intermediate Similarity	NPC296624
0.8214	Intermediate Similarity	NPC207002
0.8214	Intermediate Similarity	NPC471910
0.8214	Intermediate Similarity	NPC133956
0.8214	Intermediate Similarity	NPC469449
0.8212	Intermediate Similarity	NPC203080
0.8212	Intermediate Similarity	NPC141212
0.8209	Intermediate Similarity	NPC100099
0.8209	Intermediate Similarity	NPC36016
0.8207	Intermediate Similarity	NPC135767
0.8207	Intermediate Similarity	NPC155392
0.8207	Intermediate Similarity	NPC274721
0.8201	Intermediate Similarity	NPC272650
0.8201	Intermediate Similarity	NPC267336
0.8201	Intermediate Similarity	NPC250727
0.8194	Intermediate Similarity	NPC476442
0.8194	Intermediate Similarity	NPC215512
0.8182	Intermediate Similarity	NPC287068
0.8182	Intermediate Similarity	NPC475836
0.8182	Intermediate Similarity	NPC160972
0.8182	Intermediate Similarity	NPC295259
0.8176	Intermediate Similarity	NPC14875
0.8176	Intermediate Similarity	NPC169510
0.8169	Intermediate Similarity	NPC230734
0.8169	Intermediate Similarity	NPC474639
0.8169	Intermediate Similarity	NPC302701
0.8169	Intermediate Similarity	NPC269091
0.8169	Intermediate Similarity	NPC227503
0.8163	Intermediate Similarity	NPC268515
0.8163	Intermediate Similarity	NPC40222
0.8162	Intermediate Similarity	NPC285040
0.8162	Intermediate Similarity	NPC188022
0.8162	Intermediate Similarity	NPC103420
0.8162	Intermediate Similarity	NPC17809
0.8162	Intermediate Similarity	NPC168259
0.8162	Intermediate Similarity	NPC102540
0.8156	Intermediate Similarity	NPC100986
0.8156	Intermediate Similarity	NPC267412
0.8156	Intermediate Similarity	NPC326600
0.8156	Intermediate Similarity	NPC50896
0.8156	Intermediate Similarity	NPC166672
0.8156	Intermediate Similarity	NPC213173
0.8156	Intermediate Similarity	NPC62366
0.8156	Intermediate Similarity	NPC84894
0.8156	Intermediate Similarity	NPC198381
0.8156	Intermediate Similarity	NPC195343
0.8156	Intermediate Similarity	NPC127888
0.8156	Intermediate Similarity	NPC224475
0.8156	Intermediate Similarity	NPC287182
0.8156	Intermediate Similarity	NPC74655
0.8156	Intermediate Similarity	NPC47163
0.8156	Intermediate Similarity	NPC164269
0.8156	Intermediate Similarity	NPC18804
0.8156	Intermediate Similarity	NPC180716
0.8156	Intermediate Similarity	NPC319859
0.8156	Intermediate Similarity	NPC260265
0.8156	Intermediate Similarity	NPC204353
0.8151	Intermediate Similarity	NPC44530
0.8151	Intermediate Similarity	NPC317237
0.8151	Intermediate Similarity	NPC277951
0.8148	Intermediate Similarity	NPC474160
0.8146	Intermediate Similarity	NPC473996
0.8146	Intermediate Similarity	NPC243171
0.8146	Intermediate Similarity	NPC210597
0.8146	Intermediate Similarity	NPC35567
0.8146	Intermediate Similarity	NPC171651
0.8143	Intermediate Similarity	NPC194277
0.8143	Intermediate Similarity	NPC202762
0.8143	Intermediate Similarity	NPC61477
0.8143	Intermediate Similarity	NPC261619
0.8143	Intermediate Similarity	NPC126029
0.8143	Intermediate Similarity	NPC13005
0.8143	Intermediate Similarity	NPC78770
0.8143	Intermediate Similarity	NPC86655
0.8143	Intermediate Similarity	NPC219876
0.8143	Intermediate Similarity	NPC15658
0.8143	Intermediate Similarity	NPC185604
0.8134	Intermediate Similarity	NPC193364
0.8121	Intermediate Similarity	NPC218569
0.8116	Intermediate Similarity	NPC274717
0.8116	Intermediate Similarity	NPC226331
0.8116	Intermediate Similarity	NPC219923
0.8116	Intermediate Similarity	NPC53986
0.8116	Intermediate Similarity	NPC38664
0.8116	Intermediate Similarity	NPC46274
0.8112	Intermediate Similarity	NPC471069
0.8112	Intermediate Similarity	NPC471068
0.8108	Intermediate Similarity	NPC296377
0.8108	Intermediate Similarity	NPC30720
0.8106	Intermediate Similarity	NPC74821
0.8105	Intermediate Similarity	NPC474638
0.8102	Intermediate Similarity	NPC276212
0.8099	Intermediate Similarity	NPC472424
0.8099	Intermediate Similarity	NPC94750
0.8099	Intermediate Similarity	NPC61946
0.8099	Intermediate Similarity	NPC281241
0.8099	Intermediate Similarity	NPC471909
0.8099	Intermediate Similarity	NPC112939
0.8099	Intermediate Similarity	NPC86892

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC87043 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	271
0.1-0.2	858
0.2-0.3	1627
0.3-0.4	2673
0.4-0.5	1975
0.5-0.6	1075
0.6-0.7	563
0.7-0.8	111
0.8-0.85	8
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8143	Intermediate Similarity	NPD1613	Approved
0.8143	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8134	Intermediate Similarity	NPD1610	Phase 2
0.8116	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8106	Intermediate Similarity	NPD1548	Phase 1
0.8043	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD1549	Phase 2
0.8	Intermediate Similarity	NPD422	Phase 1
0.7986	Intermediate Similarity	NPD4908	Phase 1
0.7931	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7872	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7832	Intermediate Similarity	NPD5124	Phase 1
0.7832	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7823	Intermediate Similarity	NPD1652	Phase 2
0.7821	Intermediate Similarity	NPD7075	Discontinued
0.78	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7792	Intermediate Similarity	NPD1934	Approved
0.7778	Intermediate Similarity	NPD4380	Phase 2
0.777	Intermediate Similarity	NPD3750	Approved
0.7755	Intermediate Similarity	NPD2424	Discontinued
0.7754	Intermediate Similarity	NPD4749	Approved
0.7742	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD6799	Approved
0.7707	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7671	Intermediate Similarity	NPD1510	Phase 2
0.766	Intermediate Similarity	NPD2861	Phase 2
0.7647	Intermediate Similarity	NPD1653	Approved
0.7643	Intermediate Similarity	NPD3882	Suspended
0.7632	Intermediate Similarity	NPD1512	Approved
0.7628	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7609	Intermediate Similarity	NPD1091	Approved
0.7582	Intermediate Similarity	NPD5403	Approved
0.7566	Intermediate Similarity	NPD5401	Approved
0.7564	Intermediate Similarity	NPD6801	Discontinued
0.7552	Intermediate Similarity	NPD3027	Phase 3
0.7548	Intermediate Similarity	NPD6599	Discontinued
0.7533	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD6166	Phase 2
0.7517	Intermediate Similarity	NPD1240	Approved
0.75	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1511	Approved
0.7466	Intermediate Similarity	NPD4340	Discontinued
0.7451	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD3748	Approved
0.7431	Intermediate Similarity	NPD4625	Phase 3
0.7415	Intermediate Similarity	NPD1607	Approved
0.7405	Intermediate Similarity	NPD2801	Approved
0.7397	Intermediate Similarity	NPD4060	Phase 1
0.7394	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD7411	Suspended
0.7383	Intermediate Similarity	NPD2796	Approved
0.7379	Intermediate Similarity	NPD6798	Discontinued
0.7358	Intermediate Similarity	NPD3817	Phase 2
0.7358	Intermediate Similarity	NPD5402	Approved
0.7348	Intermediate Similarity	NPD2684	Approved
0.7333	Intermediate Similarity	NPD3751	Discontinued
0.7333	Intermediate Similarity	NPD3818	Discontinued
0.7324	Intermediate Similarity	NPD8651	Approved
0.7305	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD290	Approved
0.7267	Intermediate Similarity	NPD1551	Phase 2
0.7267	Intermediate Similarity	NPD6100	Approved
0.7267	Intermediate Similarity	NPD3749	Approved
0.7267	Intermediate Similarity	NPD6099	Approved
0.7262	Intermediate Similarity	NPD6559	Discontinued
0.7259	Intermediate Similarity	NPD7843	Approved
0.725	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD2800	Approved
0.723	Intermediate Similarity	NPD6355	Discontinued
0.7226	Intermediate Similarity	NPD6671	Approved
0.7219	Intermediate Similarity	NPD5762	Approved
0.7219	Intermediate Similarity	NPD5763	Approved
0.7211	Intermediate Similarity	NPD6233	Phase 2
0.7206	Intermediate Similarity	NPD1241	Discontinued
0.7203	Intermediate Similarity	NPD3225	Approved
0.7202	Intermediate Similarity	NPD6797	Phase 2
0.7188	Intermediate Similarity	NPD7819	Suspended
0.7161	Intermediate Similarity	NPD7212	Phase 2
0.7161	Intermediate Similarity	NPD7213	Phase 3
0.716	Intermediate Similarity	NPD7251	Discontinued
0.7143	Intermediate Similarity	NPD7074	Phase 3
0.7143	Intermediate Similarity	NPD1296	Phase 2
0.7123	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD7808	Phase 3
0.7118	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD7447	Phase 1
0.7101	Intermediate Similarity	NPD7157	Approved
0.7099	Intermediate Similarity	NPD7768	Phase 2
0.7086	Intermediate Similarity	NPD5588	Approved
0.7086	Intermediate Similarity	NPD7033	Discontinued
0.7083	Intermediate Similarity	NPD7054	Approved
0.7081	Intermediate Similarity	NPD1465	Phase 2
0.7078	Intermediate Similarity	NPD4628	Phase 3
0.7078	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD7095	Approved
0.7073	Intermediate Similarity	NPD5494	Approved
0.7068	Intermediate Similarity	NPD968	Approved
0.7063	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7042	Intermediate Similarity	NPD3496	Discontinued
0.7041	Intermediate Similarity	NPD7472	Approved
0.7034	Intermediate Similarity	NPD2797	Approved
0.7027	Intermediate Similarity	NPD3268	Approved
0.7023	Intermediate Similarity	NPD846	Approved
0.7023	Intermediate Similarity	NPD940	Approved
0.702	Intermediate Similarity	NPD4538	Approved
0.702	Intermediate Similarity	NPD4536	Approved
0.702	Intermediate Similarity	NPD7097	Phase 1
0.702	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7015	Intermediate Similarity	NPD1358	Approved
0.7014	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD3787	Discontinued
0.6987	Remote Similarity	NPD5058	Phase 3
0.6986	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD5844	Phase 1
0.6974	Remote Similarity	NPD5960	Phase 3
0.6972	Remote Similarity	NPD6516	Phase 2
0.6972	Remote Similarity	NPD5846	Approved
0.6948	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD2415	Discontinued
0.6928	Remote Similarity	NPD7199	Phase 2
0.6928	Remote Similarity	NPD1247	Approved
0.6928	Remote Similarity	NPD6959	Discontinued
0.6923	Remote Similarity	NPD6190	Approved
0.6919	Remote Similarity	NPD7549	Discontinued
0.6918	Remote Similarity	NPD1203	Approved
0.6918	Remote Similarity	NPD920	Approved
0.6909	Remote Similarity	NPD919	Approved
0.6899	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD230	Phase 1
0.6884	Remote Similarity	NPD5535	Approved
0.6883	Remote Similarity	NPD6005	Phase 3
0.6883	Remote Similarity	NPD6002	Phase 3
0.6883	Remote Similarity	NPD6004	Phase 3
0.6883	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD7266	Discontinued
0.6879	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD4062	Phase 3
0.6866	Remote Similarity	NPD9697	Approved
0.6863	Remote Similarity	NPD4308	Phase 3
0.6859	Remote Similarity	NPD7466	Approved
0.6859	Remote Similarity	NPD3892	Phase 2
0.6855	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD6651	Approved
0.6842	Remote Similarity	NPD6653	Approved
0.6829	Remote Similarity	NPD4288	Approved
0.6828	Remote Similarity	NPD9717	Approved
0.6824	Remote Similarity	NPD3018	Phase 2
0.6818	Remote Similarity	NPD2935	Discontinued
0.6815	Remote Similarity	NPD2354	Approved
0.6815	Remote Similarity	NPD3134	Approved
0.6812	Remote Similarity	NPD228	Approved
0.6807	Remote Similarity	NPD6234	Discontinued
0.6803	Remote Similarity	NPD3267	Approved
0.6803	Remote Similarity	NPD987	Approved
0.6803	Remote Similarity	NPD3266	Approved
0.68	Remote Similarity	NPD3764	Approved
0.68	Remote Similarity	NPD1048	Approved
0.68	Remote Similarity	NPD2313	Discontinued
0.6795	Remote Similarity	NPD1243	Approved
0.6792	Remote Similarity	NPD2534	Approved
0.6792	Remote Similarity	NPD2532	Approved
0.6792	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD2533	Approved
0.6781	Remote Similarity	NPD6582	Phase 2
0.6781	Remote Similarity	NPD6583	Phase 3
0.6776	Remote Similarity	NPD5735	Approved
0.6774	Remote Similarity	NPD2344	Approved
0.6768	Remote Similarity	NPD8455	Phase 2
0.6759	Remote Similarity	NPD1535	Discovery
0.6757	Remote Similarity	NPD5647	Approved
0.675	Remote Similarity	NPD5049	Phase 3
0.6748	Remote Similarity	NPD5090	Approved
0.6748	Remote Similarity	NPD5089	Approved
0.6746	Remote Similarity	NPD3926	Phase 2
0.6736	Remote Similarity	NPD4626	Approved
0.6735	Remote Similarity	NPD6696	Suspended
0.673	Remote Similarity	NPD4357	Discontinued
0.6713	Remote Similarity	NPD9545	Approved
0.6713	Remote Similarity	NPD1894	Discontinued
0.6712	Remote Similarity	NPD1481	Phase 2
0.6711	Remote Similarity	NPD4140	Approved
0.6711	Remote Similarity	NPD943	Approved
0.6708	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD37	Approved
0.6706	Remote Similarity	NPD2403	Approved
0.6688	Remote Similarity	NPD2200	Suspended
0.6687	Remote Similarity	NPD4965	Approved
0.6687	Remote Similarity	NPD4966	Approved

Structure

CID87043 OpenBabel06191715422D 21 24 0 0 1 0 0 0 0 0999 V2000 1.6703 -2.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8354 -2.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5049 -1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5051 -1.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -2.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 -1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3399 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3399 -0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 -0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3808 -2.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2059 -1.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 8 2 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 13 2 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL1439718
ZINC

Physicochemical Properties

Molecular Weight:	284.07
ALogP:	-1.1438
MLogP:	2.67
XLogP:	0.153
# Rotatable Bonds:	3
Polar Surface Area:	86.99
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	21

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