NPASS Natural Product

Natural Product: NPC317045

Natural Product ID:	NPC317045
Common Name:	2,3-Dihydro-7-Hydroxy-2R,3R-Dimethyl-2-[4,8-Dimethyl-3(E),7-Nonadien-6-Onyl]Furo[3,2-C]Coumarin
IUPAC Name:	(2R,3R)-2-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one
Synonyms:
Molecular Formula:	C24H28O5
Standard InCHIKey:	VFFCJVAKVAWFMA-BAFNZYHESA-N
Standard InCHI:	InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h7-9,11,13,16,25H,6,10,12H2,1-5H3/b15-7+/t16-,24-/m1/s1
Canonical SMILES:	C/C(=CCC[C@@]1(C)Oc2c([C@H]1C)c(=O)oc1c2ccc(c1)O)/CC(=O)C=C(C)C
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
NPO3780	Ferula fukanensis	Species	Apiaceae	Eukaryota				PMID[15043424]
NPO3780	Ferula fukanensis	Species	Apiaceae	Eukaryota	Root			PMID[15043424]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	31200	nM	15043424

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 NPC317045 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	223
0.1-0.2	1059
0.2-0.3	2323
0.3-0.4	5187
0.4-0.5	7989
0.5-0.6	2815
0.6-0.7	5112
0.7-0.8	5594
0.8-0.85	549
0.85-0.9	32
0.9-0.95	1
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC246177
0.9847	High Similarity	NPC327612
0.9847	High Similarity	NPC319870
0.9847	High Similarity	NPC148738
0.9847	High Similarity	NPC73078
0.9308	High Similarity	NPC474289
0.8971	High Similarity	NPC223616
0.8955	High Similarity	NPC307289
0.8849	High Similarity	NPC310370
0.8849	High Similarity	NPC183642
0.8841	High Similarity	NPC221046
0.8732	High Similarity	NPC71739
0.8732	High Similarity	NPC295696
0.8714	High Similarity	NPC170812
0.8692	High Similarity	NPC187868
0.8692	High Similarity	NPC52247
0.8643	High Similarity	NPC71903
0.8633	High Similarity	NPC471069
0.8633	High Similarity	NPC471068
0.8615	High Similarity	NPC302107
0.8613	High Similarity	NPC55147
0.8613	High Similarity	NPC54503
0.8592	High Similarity	NPC229916
0.8582	High Similarity	NPC258567
0.8582	High Similarity	NPC243688
0.8582	High Similarity	NPC155552
0.8582	High Similarity	NPC121740
0.8582	High Similarity	NPC224774
0.8571	High Similarity	NPC471072
0.8571	High Similarity	NPC471070
0.8571	High Similarity	NPC471071
0.8571	High Similarity	NPC332594
0.8538	High Similarity	NPC474874
0.8538	High Similarity	NPC247553
0.8529	High Similarity	NPC32463
0.8519	High Similarity	NPC469453
0.8511	High Similarity	NPC470668
0.8511	High Similarity	NPC470669
0.8489	Intermediate Similarity	NPC61499
0.8483	Intermediate Similarity	NPC153758
0.8483	Intermediate Similarity	NPC154217
0.8478	Intermediate Similarity	NPC10971
0.8472	Intermediate Similarity	NPC196459
0.8472	Intermediate Similarity	NPC470296
0.8472	Intermediate Similarity	NPC94794
0.8472	Intermediate Similarity	NPC313039
0.8472	Intermediate Similarity	NPC188632
0.8472	Intermediate Similarity	NPC112791
0.8472	Intermediate Similarity	NPC198459
0.8472	Intermediate Similarity	NPC109812
0.8472	Intermediate Similarity	NPC87609
0.8472	Intermediate Similarity	NPC131043
0.8472	Intermediate Similarity	NPC473976
0.8462	Intermediate Similarity	NPC470555
0.8456	Intermediate Similarity	NPC187907
0.844	Intermediate Similarity	NPC138047
0.844	Intermediate Similarity	NPC474624
0.844	Intermediate Similarity	NPC131782
0.8435	Intermediate Similarity	NPC103116
0.8433	Intermediate Similarity	NPC168259
0.8433	Intermediate Similarity	NPC244495
0.8433	Intermediate Similarity	NPC93219
0.8429	Intermediate Similarity	NPC266245
0.8425	Intermediate Similarity	NPC297886
0.8425	Intermediate Similarity	NPC142863
0.8425	Intermediate Similarity	NPC249942
0.8417	Intermediate Similarity	NPC131950
0.8414	Intermediate Similarity	NPC1886
0.8414	Intermediate Similarity	NPC469935
0.8414	Intermediate Similarity	NPC196137
0.8414	Intermediate Similarity	NPC178627
0.8414	Intermediate Similarity	NPC212697
0.8403	Intermediate Similarity	NPC36181
0.84	Intermediate Similarity	NPC469934
0.8394	Intermediate Similarity	NPC2989
0.8394	Intermediate Similarity	NPC113098
0.8392	Intermediate Similarity	NPC221173
0.8385	Intermediate Similarity	NPC152306
0.8382	Intermediate Similarity	NPC219923
0.8382	Intermediate Similarity	NPC185066
0.838	Intermediate Similarity	NPC219584
0.838	Intermediate Similarity	NPC199458
0.838	Intermediate Similarity	NPC470083
0.838	Intermediate Similarity	NPC183639
0.8378	Intermediate Similarity	NPC158866
0.8372	Intermediate Similarity	NPC33717
0.8369	Intermediate Similarity	NPC187826
0.8369	Intermediate Similarity	NPC309452
0.8369	Intermediate Similarity	NPC13408
0.8367	Intermediate Similarity	NPC161864
0.8367	Intermediate Similarity	NPC146388
0.8367	Intermediate Similarity	NPC469933
0.8367	Intermediate Similarity	NPC208303
0.8358	Intermediate Similarity	NPC27671
0.8356	Intermediate Similarity	NPC57470
0.8356	Intermediate Similarity	NPC181388
0.8356	Intermediate Similarity	NPC470322
0.8345	Intermediate Similarity	NPC25937
0.8345	Intermediate Similarity	NPC31849
0.8345	Intermediate Similarity	NPC83535
0.8345	Intermediate Similarity	NPC163557
0.8345	Intermediate Similarity	NPC470216
0.8333	Intermediate Similarity	NPC235190
0.8333	Intermediate Similarity	NPC267336
0.8333	Intermediate Similarity	NPC29734
0.8333	Intermediate Similarity	NPC270369
0.8333	Intermediate Similarity	NPC272650
0.8333	Intermediate Similarity	NPC163200
0.8333	Intermediate Similarity	NPC5515
0.8333	Intermediate Similarity	NPC180006
0.8322	Intermediate Similarity	NPC241975
0.8322	Intermediate Similarity	NPC23257
0.8322	Intermediate Similarity	NPC230902
0.8322	Intermediate Similarity	NPC472343
0.8322	Intermediate Similarity	NPC19476
0.8322	Intermediate Similarity	NPC290671
0.8321	Intermediate Similarity	NPC298796
0.8311	Intermediate Similarity	NPC469932
0.8311	Intermediate Similarity	NPC146014
0.831	Intermediate Similarity	NPC307883
0.831	Intermediate Similarity	NPC151946
0.8299	Intermediate Similarity	NPC180477
0.8299	Intermediate Similarity	NPC140120
0.8298	Intermediate Similarity	NPC104796
0.8288	Intermediate Similarity	NPC469953
0.8288	Intermediate Similarity	NPC312789
0.8288	Intermediate Similarity	NPC311144
0.8288	Intermediate Similarity	NPC287275
0.8284	Intermediate Similarity	NPC109675
0.8284	Intermediate Similarity	NPC273772
0.8276	Intermediate Similarity	NPC470556
0.8273	Intermediate Similarity	NPC175159
0.8273	Intermediate Similarity	NPC194277
0.8273	Intermediate Similarity	NPC31872
0.8273	Intermediate Similarity	NPC113006
0.8273	Intermediate Similarity	NPC473584
0.8273	Intermediate Similarity	NPC475589
0.8264	Intermediate Similarity	NPC477272
0.8264	Intermediate Similarity	NPC471587
0.8261	Intermediate Similarity	NPC146615
0.8261	Intermediate Similarity	NPC469929
0.8258	Intermediate Similarity	NPC31314
0.8258	Intermediate Similarity	NPC193193
0.8255	Intermediate Similarity	NPC471115
0.8255	Intermediate Similarity	NPC295036
0.8255	Intermediate Similarity	NPC474735
0.8255	Intermediate Similarity	NPC29777
0.8252	Intermediate Similarity	NPC474504
0.8252	Intermediate Similarity	NPC470672
0.8252	Intermediate Similarity	NPC475012
0.8252	Intermediate Similarity	NPC474487
0.8252	Intermediate Similarity	NPC131130
0.8252	Intermediate Similarity	NPC470671
0.8248	Intermediate Similarity	NPC157212
0.8244	Intermediate Similarity	NPC96705
0.8244	Intermediate Similarity	NPC265547
0.8243	Intermediate Similarity	NPC37139
0.8239	Intermediate Similarity	NPC234133
0.8239	Intermediate Similarity	NPC174999
0.8239	Intermediate Similarity	NPC231772
0.8239	Intermediate Similarity	NPC472516
0.8239	Intermediate Similarity	NPC127447
0.8239	Intermediate Similarity	NPC473887
0.8239	Intermediate Similarity	NPC29353
0.8239	Intermediate Similarity	NPC124784
0.8239	Intermediate Similarity	NPC47815
0.8239	Intermediate Similarity	NPC194281
0.8239	Intermediate Similarity	NPC155963
0.8231	Intermediate Similarity	NPC299011
0.8227	Intermediate Similarity	NPC248872
0.8227	Intermediate Similarity	NPC66705
0.8227	Intermediate Similarity	NPC144027
0.8227	Intermediate Similarity	NPC236974
0.8224	Intermediate Similarity	NPC474738
0.8224	Intermediate Similarity	NPC129053
0.8224	Intermediate Similarity	NPC78554
0.8224	Intermediate Similarity	NPC469936
0.8224	Intermediate Similarity	NPC109967
0.8224	Intermediate Similarity	NPC321372
0.8224	Intermediate Similarity	NPC474609
0.8224	Intermediate Similarity	NPC475797
0.8222	Intermediate Similarity	NPC73413
0.8222	Intermediate Similarity	NPC201667
0.8219	Intermediate Similarity	NPC95123
0.8219	Intermediate Similarity	NPC105381
0.8219	Intermediate Similarity	NPC474939
0.8219	Intermediate Similarity	NPC66404
0.8219	Intermediate Similarity	NPC96216
0.8219	Intermediate Similarity	NPC307895
0.8219	Intermediate Similarity	NPC113770
0.8219	Intermediate Similarity	NPC470909
0.8219	Intermediate Similarity	NPC470553
0.8219	Intermediate Similarity	NPC10302
0.8214	Intermediate Similarity	NPC203817
0.8214	Intermediate Similarity	NPC469449
0.8207	Intermediate Similarity	NPC90582
0.8207	Intermediate Similarity	NPC156590
0.8207	Intermediate Similarity	NPC118840
0.8207	Intermediate Similarity	NPC64908
0.8207	Intermediate Similarity	NPC262094

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC317045 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	232
0.1-0.2	814
0.2-0.3	1520
0.3-0.4	2494
0.4-0.5	2114
0.5-0.6	1316
0.6-0.7	482
0.7-0.8	174
0.8-0.85	14
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8692	High Similarity	NPD422	Phase 1
0.8433	Intermediate Similarity	NPD2797	Approved
0.8394	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8394	Intermediate Similarity	NPD3268	Approved
0.8392	Intermediate Similarity	NPD3750	Approved
0.8264	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD1296	Phase 2
0.8125	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8088	Intermediate Similarity	NPD3225	Approved
0.8085	Intermediate Similarity	NPD5124	Phase 1
0.8085	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.8042	Intermediate Similarity	NPD3748	Approved
0.8041	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8029	Intermediate Similarity	NPD3266	Approved
0.8029	Intermediate Similarity	NPD3267	Approved
0.7941	Intermediate Similarity	NPD9717	Approved
0.7935	Intermediate Similarity	NPD3749	Approved
0.7919	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7899	Intermediate Similarity	NPD1203	Approved
0.7891	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7862	Intermediate Similarity	NPD6099	Approved
0.7862	Intermediate Similarity	NPD1551	Phase 2
0.7862	Intermediate Similarity	NPD6100	Approved
0.7857	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD6799	Approved
0.7823	Intermediate Similarity	NPD2800	Approved
0.7808	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7808	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7793	Intermediate Similarity	NPD2799	Discontinued
0.7762	Intermediate Similarity	NPD1240	Approved
0.7755	Intermediate Similarity	NPD1549	Phase 2
0.7742	Intermediate Similarity	NPD2801	Approved
0.7733	Intermediate Similarity	NPD1511	Approved
0.773	Intermediate Similarity	NPD4908	Phase 1
0.7727	Intermediate Similarity	NPD7411	Suspended
0.7727	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7704	Intermediate Similarity	NPD1548	Phase 1
0.7703	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7703	Intermediate Similarity	NPD1652	Phase 2
0.7703	Intermediate Similarity	NPD1243	Approved
0.7697	Intermediate Similarity	NPD920	Approved
0.7682	Intermediate Similarity	NPD2534	Approved
0.7682	Intermediate Similarity	NPD2532	Approved
0.7682	Intermediate Similarity	NPD2533	Approved
0.7671	Intermediate Similarity	NPD7033	Discontinued
0.7671	Intermediate Similarity	NPD4308	Phase 3
0.7671	Intermediate Similarity	NPD1510	Phase 2
0.7662	Intermediate Similarity	NPD6599	Discontinued
0.7655	Intermediate Similarity	NPD1607	Approved
0.7643	Intermediate Similarity	NPD7768	Phase 2
0.7632	Intermediate Similarity	NPD1512	Approved
0.7628	Intermediate Similarity	NPD7819	Suspended
0.7626	Intermediate Similarity	NPD4749	Approved
0.7622	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD2796	Approved
0.7609	Intermediate Similarity	NPD1610	Phase 2
0.7609	Intermediate Similarity	NPD1535	Discovery
0.7595	Intermediate Similarity	NPD7075	Discontinued
0.7586	Intermediate Similarity	NPD6355	Discontinued
0.7586	Intermediate Similarity	NPD447	Suspended
0.7582	Intermediate Similarity	NPD5403	Approved
0.758	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD3817	Phase 2
0.7568	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD6002	Phase 3
0.7568	Intermediate Similarity	NPD6005	Phase 3
0.7568	Intermediate Similarity	NPD6004	Phase 3
0.7566	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD6801	Discontinued
0.7554	Intermediate Similarity	NPD1481	Phase 2
0.7554	Intermediate Similarity	NPD1608	Approved
0.7532	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD3882	Suspended
0.7516	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD3764	Approved
0.75	Intermediate Similarity	NPD2313	Discontinued
0.75	Intermediate Similarity	NPD2935	Discontinued
0.7484	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD6832	Phase 2
0.7468	Intermediate Similarity	NPD5402	Approved
0.7466	Intermediate Similarity	NPD230	Phase 1
0.7452	Intermediate Similarity	NPD1934	Approved
0.7451	Intermediate Similarity	NPD5401	Approved
0.7445	Intermediate Similarity	NPD9545	Approved
0.7436	Intermediate Similarity	NPD4380	Phase 2
0.7434	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD1653	Approved
0.7417	Intermediate Similarity	NPD4628	Phase 3
0.7407	Intermediate Similarity	NPD7229	Phase 3
0.7405	Intermediate Similarity	NPD1465	Phase 2
0.7397	Intermediate Similarity	NPD4307	Phase 2
0.7385	Intermediate Similarity	NPD9697	Approved
0.7379	Intermediate Similarity	NPD411	Approved
0.7379	Intermediate Similarity	NPD6798	Discontinued
0.7378	Intermediate Similarity	NPD7473	Discontinued
0.7372	Intermediate Similarity	NPD3226	Approved
0.7361	Intermediate Similarity	NPD2614	Approved
0.7358	Intermediate Similarity	NPD4288	Approved
0.7343	Intermediate Similarity	NPD5647	Approved
0.7343	Intermediate Similarity	NPD1019	Discontinued
0.7342	Intermediate Similarity	NPD37	Approved
0.7338	Intermediate Similarity	NPD1778	Approved
0.7338	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD17	Approved
0.7333	Intermediate Similarity	NPD2344	Approved
0.7333	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD1241	Discontinued
0.7333	Intermediate Similarity	NPD3818	Discontinued
0.7329	Intermediate Similarity	NPD6233	Phase 2
0.7329	Intermediate Similarity	NPD6234	Discontinued
0.7319	Intermediate Similarity	NPD1894	Discontinued
0.7312	Intermediate Similarity	NPD4965	Approved
0.7312	Intermediate Similarity	NPD4966	Approved
0.7312	Intermediate Similarity	NPD4967	Phase 2
0.731	Intermediate Similarity	NPD4625	Phase 3
0.7301	Intermediate Similarity	NPD6232	Discontinued
0.7299	Intermediate Similarity	NPD9493	Approved
0.7297	Intermediate Similarity	NPD6651	Approved
0.7289	Intermediate Similarity	NPD5844	Phase 1
0.7289	Intermediate Similarity	NPD7286	Phase 2
0.7286	Intermediate Similarity	NPD3496	Discontinued
0.7285	Intermediate Similarity	NPD2424	Discontinued
0.7267	Intermediate Similarity	NPD6971	Discontinued
0.726	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7259	Intermediate Similarity	NPD5535	Approved
0.7241	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD7199	Phase 2
0.723	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD2798	Approved
0.7219	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD2346	Discontinued
0.7211	Intermediate Similarity	NPD8032	Phase 2
0.7202	Intermediate Similarity	NPD5953	Discontinued
0.7197	Intermediate Similarity	NPD3134	Approved
0.7186	Intermediate Similarity	NPD7054	Approved
0.7186	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD5494	Approved
0.7172	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD2861	Phase 2
0.7162	Intermediate Similarity	NPD4060	Phase 1
0.7161	Intermediate Similarity	NPD7837	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD6559	Discontinued
0.7153	Intermediate Similarity	NPD6362	Approved
0.7152	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD2309	Approved
0.7143	Intermediate Similarity	NPD5585	Approved
0.7143	Intermediate Similarity	NPD7472	Approved
0.7134	Intermediate Similarity	NPD6959	Discontinued
0.7133	Intermediate Similarity	NPD7097	Phase 1
0.7118	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD919	Approved
0.7113	Intermediate Similarity	NPD1091	Approved
0.7108	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD6166	Phase 2
0.7101	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD6671	Approved
0.7101	Intermediate Similarity	NPD6797	Phase 2
0.7095	Intermediate Similarity	NPD4062	Phase 3
0.7092	Intermediate Similarity	NPD4626	Approved
0.7091	Intermediate Similarity	NPD5711	Approved
0.7091	Intermediate Similarity	NPD5710	Approved
0.7089	Intermediate Similarity	NPD2370	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD7095	Approved
0.7067	Intermediate Similarity	NPD6653	Approved
0.7059	Intermediate Similarity	NPD7251	Discontinued
0.7047	Intermediate Similarity	NPD1613	Approved
0.7047	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7042	Intermediate Similarity	NPD3847	Discontinued
0.7041	Intermediate Similarity	NPD7074	Phase 3
0.7039	Intermediate Similarity	NPD4477	Approved
0.7039	Intermediate Similarity	NPD4476	Approved
0.7032	Intermediate Similarity	NPD6190	Approved
0.7027	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD7228	Approved
0.7023	Intermediate Similarity	NPD940	Approved
0.7023	Intermediate Similarity	NPD846	Approved
0.7018	Intermediate Similarity	NPD7808	Phase 3
0.7015	Intermediate Similarity	NPD1358	Approved
0.7013	Intermediate Similarity	NPD2654	Approved
0.7	Intermediate Similarity	NPD4618	Approved
0.7	Intermediate Similarity	NPD1933	Approved
0.7	Intermediate Similarity	NPD4340	Discontinued
0.7	Intermediate Similarity	NPD4622	Approved
0.6987	Remote Similarity	NPD6666	Approved
0.6987	Remote Similarity	NPD6667	Approved
0.6971	Remote Similarity	NPD4287	Approved
0.6968	Remote Similarity	NPD7003	Approved
0.6968	Remote Similarity	NPD4110	Phase 3
0.6968	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD1283	Approved
0.6962	Remote Similarity	NPD5049	Phase 3
0.6962	Remote Similarity	NPD6273	Approved
0.6959	Remote Similarity	NPD3027	Phase 3
0.6944	Remote Similarity	NPD9269	Phase 2

Structure

CID317045 OpenBabel06191716132D 29 31 0 0 1 0 0 0 0 0999 V2000 -5.7839 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6500 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 -0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7839 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 -0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5491 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 -0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4152 -1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7839 -1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 15 2 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 10 24 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 16 21 1 0 0 0 0 16 24 1 6 0 0 0 17 25 1 0 0 0 0 18 26 2 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 28 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 29 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 5 1 1 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11361458
ChEMBL	CHEMBL460123
ZINC

Physicochemical Properties

Molecular Weight:	396.19
ALogP:	2.0538
MLogP:	3.55
XLogP:	4.045
# Rotatable Bonds:	12
Polar Surface Area:	72.83
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	29

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