NPASS Natural Product

Natural Product: NPC253681

Natural Product ID:	NPC253681
Common Name:	Abiesadine O
IUPAC Name:	(1R,4aS,9R,10aR)-9-hydroxy-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Synonyms:
Molecular Formula:	C21H30O4
Standard InCHIKey:	YEXGDORSPJNFAG-DEPWHIHDSA-N
Standard InCHI:	InChI=1S/C21H30O4/c1-19(2,25-5)13-7-8-15-14(11-13)16(22)12-17-20(15,3)9-6-10-21(17,4)18(23)24/h7-8,11,16-17,22H,6,9-10,12H2,1-5H3,(H,23,24)/t16-,17-,20-,21-/m1/s1
Canonical SMILES:	COC(c1ccc2c(c1)[C@H](O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)(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]
NPO33033	chinese eaglewood	Species	NA	NA				PMID[23394318]

Biological Activity

Activity Type	# Activity
IC50	4
Others	2

Activity Type	# Activity
Cell Line	2
Individual Protein	1
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	25	ug/ml	19017562
NPT2	Others	Unspecified		Inhibition	=	70.4	%	21705224
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	100	ug/ml	24328269
NPT1072	Individual Protein	Serotonin transporter	Rattus norvegicus	Inhibition	=	38.1	%	11141097
NPT114	Cell Line	LoVo	Homo sapiens	IC50	>	25	ug/ml	20674349
NPT2	Others	Unspecified		IC50	>	100	ug/ml	11678655

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 NPC253681 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	178
0.1-0.2	756
0.2-0.3	1475
0.3-0.4	2912
0.4-0.5	5381
0.5-0.6	8988
0.6-0.7	9610
0.7-0.8	1471
0.8-0.85	98
0.85-0.9	14
0.9-0.95	4
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.958	High Similarity	NPC293831
0.958	High Similarity	NPC369
0.9412	High Similarity	NPC183339
0.9412	High Similarity	NPC133389
0.9412	High Similarity	NPC234337
0.9194	High Similarity	NPC5486
0.8952	High Similarity	NPC307139
0.8952	High Similarity	NPC77691
0.8908	High Similarity	NPC221275
0.8871	High Similarity	NPC182333
0.8871	High Similarity	NPC273336
0.8843	High Similarity	NPC45794
0.876	High Similarity	NPC212891
0.8636	High Similarity	NPC477893
0.8571	High Similarity	NPC475002
0.8571	High Similarity	NPC95126
0.8561	High Similarity	NPC310662
0.8519	High Similarity	NPC79921
0.8516	High Similarity	NPC275576
0.85	High Similarity	NPC471188
0.8496	Intermediate Similarity	NPC471864
0.8496	Intermediate Similarity	NPC477896
0.8468	Intermediate Similarity	NPC254233
0.8467	Intermediate Similarity	NPC477894
0.845	Intermediate Similarity	NPC169913
0.8421	Intermediate Similarity	NPC48929
0.8403	Intermediate Similarity	NPC472982
0.8403	Intermediate Similarity	NPC64642
0.8403	Intermediate Similarity	NPC149455
0.837	Intermediate Similarity	NPC262324
0.8359	Intermediate Similarity	NPC85511
0.8358	Intermediate Similarity	NPC213122
0.8333	Intermediate Similarity	NPC72915
0.8319	Intermediate Similarity	NPC27252
0.8319	Intermediate Similarity	NPC472979
0.8308	Intermediate Similarity	NPC473220
0.8308	Intermediate Similarity	NPC470753
0.8306	Intermediate Similarity	NPC105141
0.8306	Intermediate Similarity	NPC242764
0.8298	Intermediate Similarity	NPC474991
0.8296	Intermediate Similarity	NPC472372
0.8296	Intermediate Similarity	NPC472374
0.8284	Intermediate Similarity	NPC126516
0.8284	Intermediate Similarity	NPC49742
0.8268	Intermediate Similarity	NPC472981
0.8261	Intermediate Similarity	NPC3218
0.8258	Intermediate Similarity	NPC147561
0.8248	Intermediate Similarity	NPC90614
0.8248	Intermediate Similarity	NPC100913
0.8248	Intermediate Similarity	NPC275592
0.8244	Intermediate Similarity	NPC115797
0.8244	Intermediate Similarity	NPC51448
0.8235	Intermediate Similarity	NPC142326
0.8235	Intermediate Similarity	NPC243893
0.8235	Intermediate Similarity	NPC39549
0.8235	Intermediate Similarity	NPC94751
0.8231	Intermediate Similarity	NPC100402
0.8231	Intermediate Similarity	NPC9180
0.8231	Intermediate Similarity	NPC470765
0.8231	Intermediate Similarity	NPC470816
0.8217	Intermediate Similarity	NPC140118
0.8217	Intermediate Similarity	NPC12881
0.8203	Intermediate Similarity	NPC167323
0.8203	Intermediate Similarity	NPC269923
0.8201	Intermediate Similarity	NPC91703
0.8201	Intermediate Similarity	NPC272907
0.8201	Intermediate Similarity	NPC2681
0.8197	Intermediate Similarity	NPC471189
0.8188	Intermediate Similarity	NPC41481
0.8188	Intermediate Similarity	NPC97947
0.8188	Intermediate Similarity	NPC291599
0.8188	Intermediate Similarity	NPC472576
0.8188	Intermediate Similarity	NPC118080
0.8188	Intermediate Similarity	NPC27377
0.8188	Intermediate Similarity	NPC87448
0.8169	Intermediate Similarity	NPC246229
0.8169	Intermediate Similarity	NPC191899
0.8167	Intermediate Similarity	NPC472980
0.8162	Intermediate Similarity	NPC472551
0.8162	Intermediate Similarity	NPC472545
0.816	Intermediate Similarity	NPC470820
0.8151	Intermediate Similarity	NPC243601
0.8148	Intermediate Similarity	NPC329913
0.8134	Intermediate Similarity	NPC476847
0.8129	Intermediate Similarity	NPC182869
0.8129	Intermediate Similarity	NPC172311
0.812	Intermediate Similarity	NPC82712
0.8116	Intermediate Similarity	NPC476643
0.8116	Intermediate Similarity	NPC97667
0.8116	Intermediate Similarity	NPC171207
0.8116	Intermediate Similarity	NPC472547
0.8115	Intermediate Similarity	NPC133308
0.8112	Intermediate Similarity	NPC127046
0.8099	Intermediate Similarity	NPC84786
0.8085	Intermediate Similarity	NPC127857
0.8085	Intermediate Similarity	NPC472556
0.8077	Intermediate Similarity	NPC228739
0.8074	Intermediate Similarity	NPC165612
0.8071	Intermediate Similarity	NPC163087
0.8058	Intermediate Similarity	NPC16912
0.8058	Intermediate Similarity	NPC224491
0.8042	Intermediate Similarity	NPC60509
0.8042	Intermediate Similarity	NPC81698
0.8042	Intermediate Similarity	NPC250046
0.8028	Intermediate Similarity	NPC126707
0.8016	Intermediate Similarity	NPC472862
0.8015	Intermediate Similarity	NPC203486
0.8015	Intermediate Similarity	NPC474608
0.8014	Intermediate Similarity	NPC241951
0.8014	Intermediate Similarity	NPC38696
0.8014	Intermediate Similarity	NPC475122
0.8014	Intermediate Similarity	NPC475759
0.8014	Intermediate Similarity	NPC470152
0.8	Intermediate Similarity	NPC34012
0.8	Intermediate Similarity	NPC121168
0.8	Intermediate Similarity	NPC186933
0.8	Intermediate Similarity	NPC471186
0.8	Intermediate Similarity	NPC223351
0.7986	Intermediate Similarity	NPC161239
0.7986	Intermediate Similarity	NPC477483
0.7986	Intermediate Similarity	NPC165260
0.7986	Intermediate Similarity	NPC7095
0.7986	Intermediate Similarity	NPC325032
0.7986	Intermediate Similarity	NPC198455
0.7985	Intermediate Similarity	NPC472388
0.7985	Intermediate Similarity	NPC131684
0.7985	Intermediate Similarity	NPC49272
0.7983	Intermediate Similarity	NPC19856
0.7969	Intermediate Similarity	NPC476645
0.7958	Intermediate Similarity	NPC476973
0.7958	Intermediate Similarity	NPC471104
0.7958	Intermediate Similarity	NPC472571
0.7958	Intermediate Similarity	NPC470157
0.7958	Intermediate Similarity	NPC469349
0.7958	Intermediate Similarity	NPC158663
0.7958	Intermediate Similarity	NPC70403
0.7958	Intermediate Similarity	NPC96903
0.7958	Intermediate Similarity	NPC177940
0.7958	Intermediate Similarity	NPC29704
0.7958	Intermediate Similarity	NPC472572
0.7958	Intermediate Similarity	NPC470159
0.7958	Intermediate Similarity	NPC174982
0.7958	Intermediate Similarity	NPC184817
0.7958	Intermediate Similarity	NPC473088
0.7958	Intermediate Similarity	NPC472568
0.7958	Intermediate Similarity	NPC200471
0.7958	Intermediate Similarity	NPC472575
0.7958	Intermediate Similarity	NPC171525
0.7956	Intermediate Similarity	NPC212207
0.7956	Intermediate Similarity	NPC472577
0.7956	Intermediate Similarity	NPC195647
0.7956	Intermediate Similarity	NPC194970
0.7956	Intermediate Similarity	NPC291638
0.7956	Intermediate Similarity	NPC17877
0.7956	Intermediate Similarity	NPC66761
0.7955	Intermediate Similarity	NPC87985
0.7943	Intermediate Similarity	NPC95449
0.7931	Intermediate Similarity	NPC471103
0.7931	Intermediate Similarity	NPC197037
0.7931	Intermediate Similarity	NPC279442
0.7923	Intermediate Similarity	NPC162935
0.7923	Intermediate Similarity	NPC249340
0.7917	Intermediate Similarity	NPC58752
0.7914	Intermediate Similarity	NPC9905
0.791	Intermediate Similarity	NPC225103
0.7902	Intermediate Similarity	NPC473602
0.7899	Intermediate Similarity	NPC279463
0.7895	Intermediate Similarity	NPC473423
0.7891	Intermediate Similarity	NPC473670
0.7891	Intermediate Similarity	NPC132599
0.7891	Intermediate Similarity	NPC48671
0.7891	Intermediate Similarity	NPC21410
0.7891	Intermediate Similarity	NPC473632
0.7891	Intermediate Similarity	NPC469730
0.7887	Intermediate Similarity	NPC57628
0.7887	Intermediate Similarity	NPC163719
0.7887	Intermediate Similarity	NPC95810
0.7887	Intermediate Similarity	NPC472573
0.7887	Intermediate Similarity	NPC472569
0.7887	Intermediate Similarity	NPC11685
0.7887	Intermediate Similarity	NPC70716
0.7887	Intermediate Similarity	NPC95265
0.7887	Intermediate Similarity	NPC25768
0.7887	Intermediate Similarity	NPC125106
0.7887	Intermediate Similarity	NPC476974
0.7887	Intermediate Similarity	NPC188865
0.7887	Intermediate Similarity	NPC472570
0.7879	Intermediate Similarity	NPC181334
0.7877	Intermediate Similarity	NPC472548
0.7877	Intermediate Similarity	NPC247219
0.7877	Intermediate Similarity	NPC477905
0.7872	Intermediate Similarity	NPC192658
0.7872	Intermediate Similarity	NPC472546
0.7868	Intermediate Similarity	NPC80599
0.7863	Intermediate Similarity	NPC473870
0.7863	Intermediate Similarity	NPC473871
0.7862	Intermediate Similarity	NPC91730
0.7862	Intermediate Similarity	NPC112216
0.7862	Intermediate Similarity	NPC66991
0.7862	Intermediate Similarity	NPC470757

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC253681 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	185
0.1-0.2	718
0.2-0.3	1243
0.3-0.4	2373
0.4-0.5	2334
0.5-0.6	1613
0.6-0.7	607
0.7-0.8	88
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
0.7985	Intermediate Similarity	NPD7008	Discontinued
0.7985	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7937	Intermediate Similarity	NPD4198	Discontinued
0.7891	Intermediate Similarity	NPD7741	Discontinued
0.7857	Intermediate Similarity	NPD2629	Approved
0.7857	Intermediate Similarity	NPD5951	Approved
0.7832	Intermediate Similarity	NPD7236	Approved
0.7724	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7687	Intermediate Similarity	NPD7239	Suspended
0.7609	Intermediate Similarity	NPD6663	Approved
0.7574	Intermediate Similarity	NPD5736	Approved
0.7569	Intermediate Similarity	NPD4628	Phase 3
0.7561	Intermediate Similarity	NPD5048	Discontinued
0.75	Intermediate Similarity	NPD6010	Discontinued
0.75	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5126	Approved
0.75	Intermediate Similarity	NPD5125	Phase 3
0.75	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD1283	Approved
0.7448	Intermediate Similarity	NPD7003	Approved
0.7368	Intermediate Similarity	NPD3019	Approved
0.7364	Intermediate Similarity	NPD4869	Clinical (unspecified phase)
0.7357	Intermediate Similarity	NPD7715	Approved
0.7357	Intermediate Similarity	NPD7714	Approved
0.7305	Intermediate Similarity	NPD4140	Approved
0.7292	Intermediate Similarity	NPD6100	Approved
0.7292	Intermediate Similarity	NPD6099	Approved
0.7286	Intermediate Similarity	NPD3764	Approved
0.7285	Intermediate Similarity	NPD7458	Discontinued
0.726	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7259	Intermediate Similarity	NPD1281	Approved
0.7258	Intermediate Similarity	NPD5700	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD37	Approved
0.7252	Intermediate Similarity	NPD3317	Approved
0.725	Intermediate Similarity	NPD7799	Discontinued
0.7246	Intermediate Similarity	NPD6085	Phase 2
0.7246	Intermediate Similarity	NPD5740	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD2932	Approved
0.7226	Intermediate Similarity	NPD7057	Phase 3
0.7226	Intermediate Similarity	NPD7058	Phase 2
0.7222	Intermediate Similarity	NPD7305	Phase 1
0.7222	Intermediate Similarity	NPD7033	Discontinued
0.7211	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD8166	Discontinued
0.7206	Intermediate Similarity	NPD1608	Approved
0.72	Intermediate Similarity	NPD6273	Approved
0.7183	Intermediate Similarity	NPD2979	Phase 3
0.7171	Intermediate Similarity	NPD6591	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7132	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7132	Intermediate Similarity	NPD4141	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD6004	Phase 3
0.7123	Intermediate Similarity	NPD6002	Phase 3
0.7123	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD6005	Phase 3
0.7115	Intermediate Similarity	NPD4965	Approved
0.7115	Intermediate Similarity	NPD4967	Phase 2
0.7115	Intermediate Similarity	NPD4966	Approved
0.7113	Intermediate Similarity	NPD8032	Phase 2
0.7111	Intermediate Similarity	NPD1778	Approved
0.7111	Intermediate Similarity	NPD4626	Approved
0.7099	Intermediate Similarity	NPD5844	Phase 1
0.709	Intermediate Similarity	NPD3091	Approved
0.7083	Intermediate Similarity	NPD1088	Approved
0.7063	Intermediate Similarity	NPD5909	Discontinued
0.7059	Intermediate Similarity	NPD3226	Approved
0.7059	Intermediate Similarity	NPD3026	Approved
0.7059	Intermediate Similarity	NPD3023	Approved
0.7055	Intermediate Similarity	NPD5404	Approved
0.7055	Intermediate Similarity	NPD5406	Approved
0.7055	Intermediate Similarity	NPD2438	Suspended
0.7055	Intermediate Similarity	NPD5408	Approved
0.7055	Intermediate Similarity	NPD5405	Approved
0.7042	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD1651	Approved
0.7037	Intermediate Similarity	NPD3024	Approved
0.7037	Intermediate Similarity	NPD3025	Approved
0.7023	Intermediate Similarity	NPD6858	Approved
0.7023	Intermediate Similarity	NPD7094	Approved
0.702	Intermediate Similarity	NPD2532	Approved
0.702	Intermediate Similarity	NPD2534	Approved
0.702	Intermediate Similarity	NPD2533	Approved
0.7016	Intermediate Similarity	NPD2066	Phase 3
0.7007	Intermediate Similarity	NPD3092	Approved
0.7	Intermediate Similarity	NPD6232	Discontinued
0.6987	Remote Similarity	NPD7819	Suspended
0.6985	Remote Similarity	NPD3095	Discontinued
0.6985	Remote Similarity	NPD17	Approved
0.6977	Remote Similarity	NPD2182	Approved
0.6975	Remote Similarity	NPD7473	Discontinued
0.6967	Remote Similarity	NPD688	Clinical (unspecified phase)
0.6963	Remote Similarity	NPD9545	Approved
0.6944	Remote Similarity	NPD4060	Phase 1
0.6939	Remote Similarity	NPD2531	Phase 2
0.6937	Remote Similarity	NPD8127	Discontinued
0.6935	Remote Similarity	NPD9495	Approved
0.6933	Remote Similarity	NPD6190	Approved
0.6929	Remote Similarity	NPD3094	Phase 2
0.6923	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6798	Discontinued
0.6918	Remote Similarity	NPD6234	Discontinued
0.6917	Remote Similarity	NPD1086	Approved
0.6917	Remote Similarity	NPD1089	Approved
0.6917	Remote Similarity	NPD1090	Approved
0.6912	Remote Similarity	NPD5691	Approved
0.6911	Remote Similarity	NPD1989	Approved
0.6897	Remote Similarity	NPD6355	Discontinued
0.6894	Remote Similarity	NPD7229	Phase 3
0.6892	Remote Similarity	NPD5763	Approved
0.6892	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD2346	Discontinued
0.6892	Remote Similarity	NPD5762	Approved
0.6884	Remote Similarity	NPD6287	Discontinued
0.6879	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD7961	Discontinued
0.6867	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD4110	Phase 3
0.6867	Remote Similarity	NPD8368	Discontinued
0.6864	Remote Similarity	NPD8150	Discontinued
0.6861	Remote Similarity	NPD5306	Approved
0.6861	Remote Similarity	NPD5305	Approved
0.6853	Remote Similarity	NPD7095	Approved
0.685	Remote Similarity	NPD1930	Approved
0.685	Remote Similarity	NPD1929	Approved
0.685	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.685	Remote Similarity	NPD6647	Phase 2
0.6846	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD800	Approved
0.6832	Remote Similarity	NPD7199	Phase 2
0.6829	Remote Similarity	NPD7177	Discontinued
0.6829	Remote Similarity	NPD1693	Approved
0.6828	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD4476	Approved
0.6824	Remote Similarity	NPD4477	Approved
0.6822	Remote Similarity	NPD6685	Approved
0.6818	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD2797	Approved
0.6806	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD3268	Approved
0.6797	Remote Similarity	NPD164	Approved
0.6797	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD8360	Approved
0.6784	Remote Similarity	NPD8361	Approved
0.6781	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6781	Remote Similarity	NPD5124	Phase 1
0.6781	Remote Similarity	NPD5735	Approved
0.6772	Remote Similarity	NPD5760	Phase 2
0.6772	Remote Similarity	NPD5761	Phase 2
0.6765	Remote Similarity	NPD8434	Phase 2
0.6765	Remote Similarity	NPD7610	Discontinued
0.6765	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD4806	Approved
0.6763	Remote Similarity	NPD1201	Approved
0.6763	Remote Similarity	NPD4807	Approved
0.6761	Remote Similarity	NPD4624	Approved
0.6757	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD7411	Suspended
0.6748	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD8407	Phase 2
0.6739	Remote Similarity	NPD4199	Phase 3
0.6736	Remote Similarity	NPD4625	Phase 3
0.6735	Remote Similarity	NPD3528	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD4097	Suspended
0.673	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6728	Remote Similarity	NPD6959	Discontinued
0.6727	Remote Similarity	NPD7228	Approved
0.6721	Remote Similarity	NPD1239	Approved
0.672	Remote Similarity	NPD1564	Approved
0.672	Remote Similarity	NPD1565	Approved
0.672	Remote Similarity	NPD1566	Phase 3
0.6719	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD5765	Approved
0.6714	Remote Similarity	NPD3972	Approved
0.6714	Remote Similarity	NPD6637	Approved
0.6712	Remote Similarity	NPD3620	Phase 2
0.6712	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD2935	Discontinued
0.6711	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD6048	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD6049	Phase 2
0.6691	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6691	Remote Similarity	NPD4136	Approved
0.6691	Remote Similarity	NPD4106	Approved
0.6691	Remote Similarity	NPD4135	Approved
0.669	Remote Similarity	NPD1470	Approved
0.669	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD7097	Phase 1
0.6688	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD6599	Discontinued
0.6686	Remote Similarity	NPD8435	Approved
0.6667	Remote Similarity	NPD5327	Phase 3
0.6667	Remote Similarity	NPD5585	Approved
0.6667	Remote Similarity	NPD1087	Approved

Structure

NPC253681 OpenBabel07101718202D 25 27 0 0 1 0 0 0 0 0999 V2000 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 -2.8660 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 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.2679 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 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 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 -3.4641 -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 -4.3301 -1.5000 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 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -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 1 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 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 1 0 0 0 17 20 1 6 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 3 1 6 0 0 0 21 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	46230130
ChEMBL	CHEMBL602138
ZINC

Physicochemical Properties

Molecular Weight:	346.21
ALogP:	0.2977
MLogP:	3.33
XLogP:	4.415
# Rotatable Bonds:	10
Polar Surface Area:	66.76
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	25

Download Data

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