NPASS Natural Product

Natural Product: NPC115797

Natural Product ID:	NPC115797
Common Name:	Abiesadine R
IUPAC Name:	4-[[(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methoxy]-4-oxobutanoic acid
Synonyms:
Molecular Formula:	C24H32O6
Standard InCHIKey:	SXJHZFKTNVGIEG-WDJPJFJCSA-N
Standard InCHI:	InChI=1S/C24H32O6/c1-22(2,29)15-6-7-17-16(12-15)18(25)13-19-23(3,10-5-11-24(17,19)4)14-30-21(28)9-8-20(26)27/h6-7,12,19,29H,5,8-11,13-14H2,1-4H3,(H,26,27)/t19-,23-,24+/m0/s1
Canonical SMILES:	OC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2([C@H]1CC(=O)c1c2ccc(c1)C(O)(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
NPO2882	Abies georgei	Species	Pinaceae	Eukaryota	Aerial parts	Zhongdian city, Yunnan Province of China		PMID[20022253]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	2
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	100	ug/ml	20151678
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	100	ug/ml	1453184
NPT2	Others	Unspecified		IC50	>	25	ug/ml	14640515
NPT114	Cell Line	LoVo	Homo sapiens	IC50	>	25	ug/ml	20674349

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 NPC115797 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	180
0.1-0.2	824
0.2-0.3	1394
0.3-0.4	3389
0.4-0.5	6520
0.5-0.6	10343
0.6-0.7	6673
0.7-0.8	1463
0.8-0.85	83
0.85-0.9	13
0.9-0.95	6
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC51448
0.9344	High Similarity	NPC85511
0.925	High Similarity	NPC202015
0.918	High Similarity	NPC167323
0.918	High Similarity	NPC269923
0.9	High Similarity	NPC105141
0.9	High Similarity	NPC242764
0.888	High Similarity	NPC328107
0.8699	High Similarity	NPC254233
0.8672	High Similarity	NPC169913
0.864	High Similarity	NPC472981
0.8636	High Similarity	NPC329913
0.8618	High Similarity	NPC45794
0.8594	High Similarity	NPC275576
0.8583	High Similarity	NPC318067
0.8537	High Similarity	NPC212891
0.8537	High Similarity	NPC158157
0.8516	High Similarity	NPC295664
0.85	High Similarity	NPC475002
0.85	High Similarity	NPC95126
0.8496	Intermediate Similarity	NPC126516
0.845	Intermediate Similarity	NPC470765
0.8443	Intermediate Similarity	NPC196673
0.8443	Intermediate Similarity	NPC471721
0.8438	Intermediate Similarity	NPC77691
0.8433	Intermediate Similarity	NPC477893
0.8433	Intermediate Similarity	NPC477896
0.8425	Intermediate Similarity	NPC293831
0.8425	Intermediate Similarity	NPC369
0.8385	Intermediate Similarity	NPC473220
0.8385	Intermediate Similarity	NPC470753
0.8374	Intermediate Similarity	NPC186933
0.8374	Intermediate Similarity	NPC221275
0.8361	Intermediate Similarity	NPC93287
0.8359	Intermediate Similarity	NPC273336
0.8359	Intermediate Similarity	NPC182333
0.8347	Intermediate Similarity	NPC474057
0.8347	Intermediate Similarity	NPC265513
0.8333	Intermediate Similarity	NPC204784
0.832	Intermediate Similarity	NPC222968
0.832	Intermediate Similarity	NPC323440
0.832	Intermediate Similarity	NPC80605
0.8296	Intermediate Similarity	NPC23894
0.8296	Intermediate Similarity	NPC202225
0.8295	Intermediate Similarity	NPC140118
0.8295	Intermediate Similarity	NPC12881
0.8293	Intermediate Similarity	NPC153053
0.8279	Intermediate Similarity	NPC471188
0.8279	Intermediate Similarity	NPC66208
0.8279	Intermediate Similarity	NPC280789
0.8273	Intermediate Similarity	NPC477894
0.8268	Intermediate Similarity	NPC133389
0.8268	Intermediate Similarity	NPC234337
0.8268	Intermediate Similarity	NPC183339
0.825	Intermediate Similarity	NPC21929
0.8244	Intermediate Similarity	NPC253681
0.8244	Intermediate Similarity	NPC5486
0.8222	Intermediate Similarity	NPC203486
0.8195	Intermediate Similarity	NPC471832
0.8195	Intermediate Similarity	NPC262819
0.8189	Intermediate Similarity	NPC476645
0.8156	Intermediate Similarity	NPC127857
0.8154	Intermediate Similarity	NPC51079
0.8154	Intermediate Similarity	NPC307139
0.8134	Intermediate Similarity	NPC108129
0.8134	Intermediate Similarity	NPC472692
0.8134	Intermediate Similarity	NPC472682
0.813	Intermediate Similarity	NPC82899
0.813	Intermediate Similarity	NPC270699
0.813	Intermediate Similarity	NPC321852
0.8125	Intermediate Similarity	NPC238861
0.8125	Intermediate Similarity	NPC77000
0.811	Intermediate Similarity	NPC318173
0.8106	Intermediate Similarity	NPC474106
0.8088	Intermediate Similarity	NPC48929
0.8088	Intermediate Similarity	NPC310662
0.808	Intermediate Similarity	NPC217111
0.808	Intermediate Similarity	NPC215419
0.808	Intermediate Similarity	NPC474095
0.8074	Intermediate Similarity	NPC471851
0.8069	Intermediate Similarity	NPC474310
0.8065	Intermediate Similarity	NPC143768
0.8065	Intermediate Similarity	NPC470253
0.806	Intermediate Similarity	NPC147561
0.8056	Intermediate Similarity	NPC198455
0.8056	Intermediate Similarity	NPC165260
0.8056	Intermediate Similarity	NPC112216
0.8056	Intermediate Similarity	NPC161239
0.8049	Intermediate Similarity	NPC133308
0.8049	Intermediate Similarity	NPC305912
0.8049	Intermediate Similarity	NPC260818
0.8049	Intermediate Similarity	NPC1082
0.8033	Intermediate Similarity	NPC318327
0.803	Intermediate Similarity	NPC137416
0.803	Intermediate Similarity	NPC9180
0.803	Intermediate Similarity	NPC100402
0.8029	Intermediate Similarity	NPC212207
0.8029	Intermediate Similarity	NPC474659
0.8017	Intermediate Similarity	NPC142326
0.8017	Intermediate Similarity	NPC94751
0.8015	Intermediate Similarity	NPC228739
0.8015	Intermediate Similarity	NPC472656
0.8015	Intermediate Similarity	NPC472704
0.7986	Intermediate Similarity	NPC477592
0.7986	Intermediate Similarity	NPC250046
0.7986	Intermediate Similarity	NPC81698
0.7986	Intermediate Similarity	NPC60509
0.7985	Intermediate Similarity	NPC229894
0.7984	Intermediate Similarity	NPC473243
0.7984	Intermediate Similarity	NPC292834
0.7971	Intermediate Similarity	NPC477596
0.7971	Intermediate Similarity	NPC472372
0.7971	Intermediate Similarity	NPC472374
0.7967	Intermediate Similarity	NPC251854
0.7967	Intermediate Similarity	NPC196246
0.7967	Intermediate Similarity	NPC93084
0.7967	Intermediate Similarity	NPC214067
0.7943	Intermediate Similarity	NPC183540
0.7943	Intermediate Similarity	NPC182869
0.7943	Intermediate Similarity	NPC315578
0.7941	Intermediate Similarity	NPC472394
0.7941	Intermediate Similarity	NPC18798
0.7939	Intermediate Similarity	NPC223351
0.7939	Intermediate Similarity	NPC472703
0.7937	Intermediate Similarity	NPC274839
0.7937	Intermediate Similarity	NPC93181
0.7937	Intermediate Similarity	NPC476357
0.7934	Intermediate Similarity	NPC471186
0.7931	Intermediate Similarity	NPC7095
0.7931	Intermediate Similarity	NPC5568
0.7929	Intermediate Similarity	NPC100913
0.7929	Intermediate Similarity	NPC477593
0.7929	Intermediate Similarity	NPC275592
0.7929	Intermediate Similarity	NPC171207
0.7929	Intermediate Similarity	NPC90614
0.7929	Intermediate Similarity	NPC97667
0.7926	Intermediate Similarity	NPC272946
0.7926	Intermediate Similarity	NPC117899
0.7923	Intermediate Similarity	NPC476234
0.7923	Intermediate Similarity	NPC144547
0.7914	Intermediate Similarity	NPC472308
0.791	Intermediate Similarity	NPC84672
0.791	Intermediate Similarity	NPC176130
0.791	Intermediate Similarity	NPC69424
0.791	Intermediate Similarity	NPC78364
0.7907	Intermediate Similarity	NPC472708
0.7903	Intermediate Similarity	NPC210089
0.7899	Intermediate Similarity	NPC477367
0.7899	Intermediate Similarity	NPC194970
0.7899	Intermediate Similarity	NPC232888
0.7899	Intermediate Similarity	NPC477594
0.7895	Intermediate Similarity	NPC328997
0.7895	Intermediate Similarity	NPC294050
0.7891	Intermediate Similarity	NPC152812
0.7891	Intermediate Similarity	NPC77719
0.7887	Intermediate Similarity	NPC477595
0.7887	Intermediate Similarity	NPC95449
0.7886	Intermediate Similarity	NPC10251
0.7886	Intermediate Similarity	NPC17417
0.7886	Intermediate Similarity	NPC85493
0.7879	Intermediate Similarity	NPC472681
0.7879	Intermediate Similarity	NPC275145
0.7877	Intermediate Similarity	NPC197037
0.7877	Intermediate Similarity	NPC471103
0.7877	Intermediate Similarity	NPC306799
0.7877	Intermediate Similarity	NPC51602
0.7877	Intermediate Similarity	NPC101043
0.7874	Intermediate Similarity	NPC135730
0.7872	Intermediate Similarity	NPC27377
0.7872	Intermediate Similarity	NPC87448
0.7872	Intermediate Similarity	NPC472576
0.7872	Intermediate Similarity	NPC16912
0.7872	Intermediate Similarity	NPC26924
0.7872	Intermediate Similarity	NPC97947
0.7872	Intermediate Similarity	NPC41481
0.7872	Intermediate Similarity	NPC291599
0.7872	Intermediate Similarity	NPC118080
0.7868	Intermediate Similarity	NPC72915
0.7868	Intermediate Similarity	NPC470278
0.7857	Intermediate Similarity	NPC475957
0.7857	Intermediate Similarity	NPC307651
0.7857	Intermediate Similarity	NPC326664
0.7852	Intermediate Similarity	NPC193203
0.7851	Intermediate Similarity	NPC329282
0.7846	Intermediate Similarity	NPC289432
0.7846	Intermediate Similarity	NPC232958
0.7846	Intermediate Similarity	NPC988
0.7842	Intermediate Similarity	NPC472545
0.7842	Intermediate Similarity	NPC472551
0.7842	Intermediate Similarity	NPC309056
0.7838	Intermediate Similarity	NPC114410
0.7838	Intermediate Similarity	NPC473670
0.7838	Intermediate Similarity	NPC21410
0.7838	Intermediate Similarity	NPC112523
0.7836	Intermediate Similarity	NPC51292
0.7836	Intermediate Similarity	NPC473423
0.7833	Intermediate Similarity	NPC25458
0.7833	Intermediate Similarity	NPC304873
0.7826	Intermediate Similarity	NPC477368
0.7826	Intermediate Similarity	NPC474608

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC115797 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	187
0.1-0.2	747
0.2-0.3	1229
0.3-0.4	2337
0.4-0.5	2535
0.5-0.6	1539
0.6-0.7	494
0.7-0.8	85
0.8-0.85	7
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8678	High Similarity	NPD5951	Approved
0.8473	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.8268	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.8195	Intermediate Similarity	NPD7008	Discontinued
0.8182	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.8074	Intermediate Similarity	NPD7961	Discontinued
0.8028	Intermediate Similarity	NPD7236	Approved
0.7886	Intermediate Similarity	NPD2182	Approved
0.7877	Intermediate Similarity	NPD7239	Suspended
0.7769	Intermediate Similarity	NPD1930	Approved
0.7769	Intermediate Similarity	NPD1929	Approved
0.7769	Intermediate Similarity	NPD1931	Clinical (unspecified phase)
0.776	Intermediate Similarity	NPD4141	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD2066	Phase 3
0.7656	Intermediate Similarity	NPD2629	Approved
0.7619	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD7458	Discontinued
0.7574	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD164	Approved
0.7559	Intermediate Similarity	NPD1609	Clinical (unspecified phase)
0.7541	Intermediate Similarity	NPD1932	Approved
0.7535	Intermediate Similarity	NPD7305	Phase 1
0.7519	Intermediate Similarity	NPD7457	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD7003	Approved
0.75	Intermediate Similarity	NPD7094	Approved
0.75	Intermediate Similarity	NPD6858	Approved
0.7481	Intermediate Similarity	NPD7610	Discontinued
0.7463	Intermediate Similarity	NPD6287	Discontinued
0.7462	Intermediate Similarity	NPD4198	Discontinued
0.746	Intermediate Similarity	NPD2329	Discontinued
0.7431	Intermediate Similarity	NPD2346	Discontinued
0.7431	Intermediate Similarity	NPD7702	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD6663	Approved
0.7407	Intermediate Similarity	NPD4878	Approved
0.7397	Intermediate Similarity	NPD8166	Discontinued
0.7391	Intermediate Similarity	NPD5736	Approved
0.7357	Intermediate Similarity	NPD3764	Approved
0.7355	Intermediate Similarity	NPD3495	Discontinued
0.7351	Intermediate Similarity	NPD3226	Approved
0.7339	Intermediate Similarity	NPD6647	Phase 2
0.7305	Intermediate Similarity	NPD7714	Approved
0.7305	Intermediate Similarity	NPD7715	Approved
0.729	Intermediate Similarity	NPD7058	Phase 2
0.729	Intermediate Similarity	NPD7057	Phase 3
0.728	Intermediate Similarity	NPD1237	Approved
0.7279	Intermediate Similarity	NPD4628	Phase 3
0.7246	Intermediate Similarity	NPD1470	Approved
0.7211	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD3317	Approved
0.7192	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7185	Intermediate Similarity	NPD3019	Approved
0.7172	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7167	Intermediate Similarity	NPD1088	Approved
0.7164	Intermediate Similarity	NPD7009	Phase 2
0.7152	Intermediate Similarity	NPD6273	Approved
0.7143	Intermediate Similarity	NPD5909	Discontinued
0.7132	Intermediate Similarity	NPD1317	Discontinued
0.7131	Intermediate Similarity	NPD1989	Approved
0.7124	Intermediate Similarity	NPD6591	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD5405	Approved
0.7123	Intermediate Similarity	NPD5406	Approved
0.7123	Intermediate Similarity	NPD5404	Approved
0.7123	Intermediate Similarity	NPD5408	Approved
0.7113	Intermediate Similarity	NPD2313	Discontinued
0.7111	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD5122	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD182	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD7799	Discontinued
0.7097	Intermediate Similarity	NPD1238	Approved
0.708	Intermediate Similarity	NPD4807	Approved
0.708	Intermediate Similarity	NPD4806	Approved
0.7059	Intermediate Similarity	NPD5306	Approved
0.7059	Intermediate Similarity	NPD2932	Approved
0.7059	Intermediate Similarity	NPD5305	Approved
0.7055	Intermediate Similarity	NPD2799	Discontinued
0.7049	Intermediate Similarity	NPD6049	Phase 2
0.7049	Intermediate Similarity	NPD688	Clinical (unspecified phase)
0.7049	Intermediate Similarity	NPD1693	Approved
0.7049	Intermediate Similarity	NPD6048	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD6010	Discontinued
0.7042	Intermediate Similarity	NPD6966	Discovery
0.7037	Intermediate Similarity	NPD7741	Discontinued
0.7037	Intermediate Similarity	NPD7473	Discontinued
0.7029	Intermediate Similarity	NPD3972	Approved
0.7025	Intermediate Similarity	NPD7631	Approved
0.7007	Intermediate Similarity	NPD4879	Approved
0.7	Intermediate Similarity	NPD1090	Approved
0.7	Intermediate Similarity	NPD1089	Approved
0.7	Intermediate Similarity	NPD9258	Approved
0.7	Intermediate Similarity	NPD9256	Approved
0.7	Intermediate Similarity	NPD1086	Approved
0.6992	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6967	Remote Similarity	NPD1202	Approved
0.6957	Remote Similarity	NPD1201	Approved
0.695	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.695	Remote Similarity	NPD6085	Phase 2
0.6944	Remote Similarity	NPD7713	Phase 3
0.6943	Remote Similarity	NPD7819	Suspended
0.6942	Remote Similarity	NPD7609	Phase 3
0.6929	Remote Similarity	NPD5700	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD1283	Approved
0.6923	Remote Similarity	NPD8150	Discontinued
0.6917	Remote Similarity	NPD800	Approved
0.6912	Remote Similarity	NPD9545	Approved
0.6897	Remote Similarity	NPD2979	Phase 3
0.6897	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD3023	Approved
0.6884	Remote Similarity	NPD4135	Approved
0.6884	Remote Similarity	NPD4106	Approved
0.6884	Remote Similarity	NPD4136	Approved
0.6884	Remote Similarity	NPD3026	Approved
0.6863	Remote Similarity	NPD2533	Approved
0.6863	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD2534	Approved
0.6863	Remote Similarity	NPD2532	Approved
0.6861	Remote Similarity	NPD3024	Approved
0.6861	Remote Similarity	NPD3025	Approved
0.6852	Remote Similarity	NPD6232	Discontinued
0.6828	Remote Similarity	NPD8032	Phase 2
0.6826	Remote Similarity	NPD8368	Discontinued
0.6824	Remote Similarity	NPD4308	Phase 3
0.6824	Remote Similarity	NPD8434	Phase 2
0.6822	Remote Similarity	NPD5048	Discontinued
0.6821	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD2345	Approved
0.6803	Remote Similarity	NPD3528	Clinical (unspecified phase)
0.6803	Remote Similarity	NPD1239	Approved
0.68	Remote Similarity	NPD1565	Approved
0.68	Remote Similarity	NPD1566	Phase 3
0.68	Remote Similarity	NPD1564	Approved
0.6797	Remote Similarity	NPD7390	Discontinued
0.6786	Remote Similarity	NPD6637	Approved
0.6779	Remote Similarity	NPD2935	Discontinued
0.6765	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD3268	Approved
0.6753	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.675	Remote Similarity	NPD1087	Approved
0.6747	Remote Similarity	NPD5844	Phase 1
0.6746	Remote Similarity	NPD9495	Approved
0.6744	Remote Similarity	NPD8361	Approved
0.6744	Remote Similarity	NPD8360	Approved
0.6742	Remote Similarity	NPD2067	Discontinued
0.6739	Remote Similarity	NPD4105	Approved
0.6739	Remote Similarity	NPD4102	Approved
0.6738	Remote Similarity	NPD5158	Clinical (unspecified phase)
0.6738	Remote Similarity	NPD5159	Phase 2
0.6738	Remote Similarity	NPD5157	Phase 1
0.6725	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6715	Remote Similarity	NPD6065	Approved
0.6714	Remote Similarity	NPD1281	Approved
0.6713	Remote Similarity	NPD2798	Approved
0.6713	Remote Similarity	NPD4980	Approved
0.6709	Remote Similarity	NPD7411	Suspended
0.6706	Remote Similarity	NPD8407	Phase 2
0.6693	Remote Similarity	NPD7798	Approved
0.6691	Remote Similarity	NPD5126	Approved
0.6691	Remote Similarity	NPD5125	Phase 3
0.6691	Remote Similarity	NPD4199	Phase 3
0.669	Remote Similarity	NPD1876	Approved
0.6687	Remote Similarity	NPD7177	Discontinued
0.6667	Remote Similarity	NPD9257	Approved
0.6667	Remote Similarity	NPD6099	Approved
0.6667	Remote Similarity	NPD9259	Approved
0.6667	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7997	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6100	Approved
0.6647	Remote Similarity	NPD8435	Approved
0.6647	Remote Similarity	NPD8313	Approved
0.6647	Remote Similarity	NPD8312	Approved
0.6646	Remote Similarity	NPD6599	Discontinued
0.6643	Remote Similarity	NPD2797	Approved
0.6643	Remote Similarity	NPD1164	Approved
0.6642	Remote Similarity	NPD9508	Approved
0.6641	Remote Similarity	NPD6685	Approved
0.6625	Remote Similarity	NPD5760	Phase 2
0.6625	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6625	Remote Similarity	NPD5761	Phase 2
0.6623	Remote Similarity	NPD3300	Phase 2
0.6621	Remote Similarity	NPD4617	Approved
0.6621	Remote Similarity	NPD5202	Clinical (unspecified phase)
0.6621	Remote Similarity	NPD5203	Approved
0.6621	Remote Similarity	NPD4620	Approved
0.6621	Remote Similarity	NPD5201	Approved
0.6612	Remote Similarity	NPD650	Approved
0.6605	Remote Similarity	NPD7075	Discontinued
0.6601	Remote Similarity	NPD3750	Approved
0.66	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD5618	Discontinued
0.6593	Remote Similarity	NPD7635	Approved
0.6593	Remote Similarity	NPD5277	Phase 2
0.6591	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD3673	Approved
0.6585	Remote Similarity	NPD3672	Approved
0.6584	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6583	Remote Similarity	NPD5734	Clinical (unspecified phase)
0.6582	Remote Similarity	NPD5086	Approved

Structure

NPC115797 OpenBabel07101718222D 30 32 0 0 1 0 0 0 0 0999 V2000 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 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 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7321 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 23 1 0 0 0 0 14 30 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 19 23 1 6 0 0 0 19 24 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 21 30 1 0 0 0 0 22 29 1 0 0 0 0 23 3 1 6 0 0 0 24 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	46230169
ChEMBL	CHEMBL599572
ZINC

Physicochemical Properties

Molecular Weight:	416.22
ALogP:	-0.0946
MLogP:	3.44
XLogP:	4.27
# Rotatable Bonds:	13
Polar Surface Area:	100.9
# H-Bond Aceptor:	6
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	30

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