NPASS Natural Product

Natural Product: NPC5486

Natural Product ID:	NPC5486
Common Name:	Abiesadine M
IUPAC Name:	4-[[(1R,4aS,9R,10aR)-9-hydroxy-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid
Synonyms:
Molecular Formula:	C25H36O6
Standard InCHIKey:	RFNXGDFVPBQODH-CYMHYUIHSA-N
Standard InCHI:	InChI=1S/C25H36O6/c1-23(2,30-5)16-7-8-18-17(13-16)19(26)14-20-24(3,11-6-12-25(18,20)4)15-31-22(29)10-9-21(27)28/h7-8,13,19-20,26H,6,9-12,14-15H2,1-5H3,(H,27,28)/t19-,20+,24+,25-/m1/s1
Canonical SMILES:	COC(c1ccc2c(c1)[C@H](O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)COC(=O)CCC(=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]

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
NPT114	Cell Line	LoVo	Homo sapiens	IC50	>	25	ug/ml	15165148
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	100	ug/ml	19459643
NPT2	Others	Unspecified		IC50	>	100	ug/ml	11677126
NPT2	Others	Unspecified		IC50	>	25	ug/ml	12762787

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 NPC5486 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	175
0.1-0.2	744
0.2-0.3	1554
0.3-0.4	2960
0.4-0.5	5491
0.5-0.6	9846
0.6-0.7	8897
0.7-0.8	1115
0.8-0.85	91
0.85-0.9	8
0.9-0.95	4
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9748	High Similarity	NPC77691
0.9748	High Similarity	NPC307139
0.9664	High Similarity	NPC273336
0.9664	High Similarity	NPC182333
0.9244	High Similarity	NPC254233
0.9194	High Similarity	NPC253681
0.9076	High Similarity	NPC242764
0.9076	High Similarity	NPC105141
0.879	High Similarity	NPC293831
0.879	High Similarity	NPC369
0.8689	High Similarity	NPC45794
0.8629	High Similarity	NPC133389
0.8629	High Similarity	NPC183339
0.8629	High Similarity	NPC234337
0.8594	High Similarity	NPC169913
0.8516	High Similarity	NPC275576
0.8496	Intermediate Similarity	NPC477893
0.8496	Intermediate Similarity	NPC471864
0.8455	Intermediate Similarity	NPC470820
0.8443	Intermediate Similarity	NPC221275
0.8421	Intermediate Similarity	NPC48929
0.8403	Intermediate Similarity	NPC472982
0.8403	Intermediate Similarity	NPC149455
0.8403	Intermediate Similarity	NPC64642
0.837	Intermediate Similarity	NPC262324
0.8358	Intermediate Similarity	NPC477896
0.8333	Intermediate Similarity	NPC477894
0.8319	Intermediate Similarity	NPC27252
0.8319	Intermediate Similarity	NPC472979
0.8319	Intermediate Similarity	NPC21929
0.8306	Intermediate Similarity	NPC212891
0.8296	Intermediate Similarity	NPC472372
0.8296	Intermediate Similarity	NPC472374
0.8293	Intermediate Similarity	NPC473869
0.8281	Intermediate Similarity	NPC473870
0.8281	Intermediate Similarity	NPC473871
0.8258	Intermediate Similarity	NPC147561
0.8248	Intermediate Similarity	NPC90614
0.8248	Intermediate Similarity	NPC79921
0.8248	Intermediate Similarity	NPC100913
0.8248	Intermediate Similarity	NPC275592
0.8244	Intermediate Similarity	NPC115797
0.8244	Intermediate Similarity	NPC51448
0.8235	Intermediate Similarity	NPC243893
0.8231	Intermediate Similarity	NPC470816
0.8217	Intermediate Similarity	NPC472373
0.8203	Intermediate Similarity	NPC473889
0.8188	Intermediate Similarity	NPC41481
0.8188	Intermediate Similarity	NPC97947
0.8188	Intermediate Similarity	NPC118080
0.8188	Intermediate Similarity	NPC472576
0.8188	Intermediate Similarity	NPC87448
0.8188	Intermediate Similarity	NPC291599
0.8188	Intermediate Similarity	NPC27377
0.8168	Intermediate Similarity	NPC473220
0.8168	Intermediate Similarity	NPC470753
0.8167	Intermediate Similarity	NPC472980
0.816	Intermediate Similarity	NPC472862
0.8151	Intermediate Similarity	NPC243601
0.8148	Intermediate Similarity	NPC310662
0.814	Intermediate Similarity	NPC12016
0.8129	Intermediate Similarity	NPC3218
0.812	Intermediate Similarity	NPC472388
0.8116	Intermediate Similarity	NPC97667
0.8116	Intermediate Similarity	NPC472547
0.8116	Intermediate Similarity	NPC171207
0.8115	Intermediate Similarity	NPC95126
0.8115	Intermediate Similarity	NPC133308
0.8115	Intermediate Similarity	NPC475002
0.8102	Intermediate Similarity	NPC39549
0.8095	Intermediate Similarity	NPC84129
0.8092	Intermediate Similarity	NPC470765
0.8092	Intermediate Similarity	NPC45821
0.8092	Intermediate Similarity	NPC100402
0.8092	Intermediate Similarity	NPC470158
0.8092	Intermediate Similarity	NPC475933
0.8092	Intermediate Similarity	NPC9180
0.8085	Intermediate Similarity	NPC472556
0.8077	Intermediate Similarity	NPC470815
0.8077	Intermediate Similarity	NPC12881
0.8077	Intermediate Similarity	NPC140118
0.8071	Intermediate Similarity	NPC163087
0.8071	Intermediate Similarity	NPC91703
0.806	Intermediate Similarity	NPC72915
0.8058	Intermediate Similarity	NPC16912
0.8049	Intermediate Similarity	NPC471188
0.8045	Intermediate Similarity	NPC225103
0.8042	Intermediate Similarity	NPC474991
0.8031	Intermediate Similarity	NPC473860
0.803	Intermediate Similarity	NPC476972
0.803	Intermediate Similarity	NPC476971
0.8029	Intermediate Similarity	NPC472551
0.8029	Intermediate Similarity	NPC472545
0.8015	Intermediate Similarity	NPC203486
0.8015	Intermediate Similarity	NPC265413
0.8015	Intermediate Similarity	NPC10154
0.8015	Intermediate Similarity	NPC471758
0.8015	Intermediate Similarity	NPC126516
0.8015	Intermediate Similarity	NPC474608
0.8015	Intermediate Similarity	NPC329913
0.8014	Intermediate Similarity	NPC38696
0.8014	Intermediate Similarity	NPC241951
0.8014	Intermediate Similarity	NPC475122
0.8014	Intermediate Similarity	NPC475759
0.8014	Intermediate Similarity	NPC470152
0.8	Intermediate Similarity	NPC34012
0.8	Intermediate Similarity	NPC80599
0.7986	Intermediate Similarity	NPC161239
0.7986	Intermediate Similarity	NPC165260
0.7986	Intermediate Similarity	NPC198455
0.7985	Intermediate Similarity	NPC473443
0.7983	Intermediate Similarity	NPC19856
0.7972	Intermediate Similarity	NPC471608
0.797	Intermediate Similarity	NPC230331
0.7958	Intermediate Similarity	NPC476973
0.7958	Intermediate Similarity	NPC472571
0.7958	Intermediate Similarity	NPC470157
0.7958	Intermediate Similarity	NPC469349
0.7958	Intermediate Similarity	NPC472568
0.7958	Intermediate Similarity	NPC96903
0.7958	Intermediate Similarity	NPC174982
0.7958	Intermediate Similarity	NPC29704
0.7958	Intermediate Similarity	NPC472572
0.7958	Intermediate Similarity	NPC70403
0.7958	Intermediate Similarity	NPC470159
0.7958	Intermediate Similarity	NPC184817
0.7958	Intermediate Similarity	NPC473088
0.7958	Intermediate Similarity	NPC471104
0.7958	Intermediate Similarity	NPC200471
0.7958	Intermediate Similarity	NPC127857
0.7958	Intermediate Similarity	NPC472575
0.7958	Intermediate Similarity	NPC177940
0.7958	Intermediate Similarity	NPC158663
0.7958	Intermediate Similarity	NPC171525
0.7956	Intermediate Similarity	NPC212207
0.7956	Intermediate Similarity	NPC472577
0.7956	Intermediate Similarity	NPC291638
0.7956	Intermediate Similarity	NPC195647
0.7956	Intermediate Similarity	NPC66761
0.7956	Intermediate Similarity	NPC17877
0.7955	Intermediate Similarity	NPC476970
0.7929	Intermediate Similarity	NPC224491
0.7917	Intermediate Similarity	NPC191899
0.7917	Intermediate Similarity	NPC60509
0.7917	Intermediate Similarity	NPC246229
0.7917	Intermediate Similarity	NPC81698
0.7917	Intermediate Similarity	NPC250046
0.7914	Intermediate Similarity	NPC9905
0.791	Intermediate Similarity	NPC93632
0.7902	Intermediate Similarity	NPC473602
0.7887	Intermediate Similarity	NPC472573
0.7887	Intermediate Similarity	NPC57628
0.7887	Intermediate Similarity	NPC163719
0.7887	Intermediate Similarity	NPC11685
0.7887	Intermediate Similarity	NPC70716
0.7887	Intermediate Similarity	NPC95265
0.7887	Intermediate Similarity	NPC125106
0.7887	Intermediate Similarity	NPC25768
0.7887	Intermediate Similarity	NPC472569
0.7887	Intermediate Similarity	NPC476974
0.7887	Intermediate Similarity	NPC188865
0.7887	Intermediate Similarity	NPC472570
0.7887	Intermediate Similarity	NPC95810
0.7879	Intermediate Similarity	NPC473083
0.7872	Intermediate Similarity	NPC192658
0.7872	Intermediate Similarity	NPC182869
0.7868	Intermediate Similarity	NPC472394
0.7868	Intermediate Similarity	NPC476976
0.7868	Intermediate Similarity	NPC209851
0.7868	Intermediate Similarity	NPC471880
0.7868	Intermediate Similarity	NPC312341
0.7863	Intermediate Similarity	NPC478058
0.7862	Intermediate Similarity	NPC127046
0.7862	Intermediate Similarity	NPC112216
0.7862	Intermediate Similarity	NPC7095
0.7857	Intermediate Similarity	NPC87934
0.7857	Intermediate Similarity	NPC162613
0.7847	Intermediate Similarity	NPC217918
0.7847	Intermediate Similarity	NPC84786
0.7847	Intermediate Similarity	NPC132652
0.7846	Intermediate Similarity	NPC37641
0.7846	Intermediate Similarity	NPC311175
0.7842	Intermediate Similarity	NPC283375
0.7842	Intermediate Similarity	NPC183122
0.7836	Intermediate Similarity	NPC471077
0.782	Intermediate Similarity	NPC124030
0.782	Intermediate Similarity	NPC473082
0.7817	Intermediate Similarity	NPC95449
0.7817	Intermediate Similarity	NPC2681
0.7817	Intermediate Similarity	NPC272907
0.7815	Intermediate Similarity	NPC469481
0.781	Intermediate Similarity	NPC165612
0.7808	Intermediate Similarity	NPC470153
0.7808	Intermediate Similarity	NPC197037
0.7808	Intermediate Similarity	NPC471103
0.7805	Intermediate Similarity	NPC475006
0.7803	Intermediate Similarity	NPC469742
0.7801	Intermediate Similarity	NPC266374
0.7794	Intermediate Similarity	NPC249425
0.7794	Intermediate Similarity	NPC476977

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC5486 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	184
0.1-0.2	685
0.2-0.3	1321
0.3-0.4	2449
0.4-0.5	2341
0.5-0.6	1557
0.6-0.7	561
0.7-0.8	61
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8175	Intermediate Similarity	NPD7741	Discontinued
0.808	Intermediate Similarity	NPD4198	Discontinued
0.7769	Intermediate Similarity	NPD5125	Phase 3
0.7769	Intermediate Similarity	NPD5126	Approved
0.7721	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7704	Intermediate Similarity	NPD5736	Approved
0.7591	Intermediate Similarity	NPD7008	Discontinued
0.7586	Intermediate Similarity	NPD7236	Approved
0.7578	Intermediate Similarity	NPD2629	Approved
0.7482	Intermediate Similarity	NPD6663	Approved
0.745	Intermediate Similarity	NPD7239	Suspended
0.7442	Intermediate Similarity	NPD5951	Approved
0.7429	Intermediate Similarity	NPD4140	Approved
0.7364	Intermediate Similarity	NPD4869	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7097	Phase 1
0.7258	Intermediate Similarity	NPD5700	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD3764	Approved
0.7163	Intermediate Similarity	NPD7985	Registered
0.7143	Intermediate Similarity	NPD37	Approved
0.7123	Intermediate Similarity	NPD5763	Approved
0.7123	Intermediate Similarity	NPD5762	Approved
0.7122	Intermediate Similarity	NPD5740	Clinical (unspecified phase)
0.7122	Intermediate Similarity	NPD6085	Phase 2
0.7122	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD4966	Approved
0.7115	Intermediate Similarity	NPD4965	Approved
0.7115	Intermediate Similarity	NPD4967	Phase 2
0.7113	Intermediate Similarity	NPD7961	Discontinued
0.7113	Intermediate Similarity	NPD7715	Approved
0.7113	Intermediate Similarity	NPD7714	Approved
0.7111	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD4626	Approved
0.7109	Intermediate Similarity	NPD2182	Approved
0.7103	Intermediate Similarity	NPD7305	Phase 1
0.7101	Intermediate Similarity	NPD1283	Approved
0.7099	Intermediate Similarity	NPD6010	Discontinued
0.7095	Intermediate Similarity	NPD8166	Discontinued
0.7095	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD4628	Phase 3
0.7095	Intermediate Similarity	NPD7003	Approved
0.7092	Intermediate Similarity	NPD7095	Approved
0.709	Intermediate Similarity	NPD3091	Approved
0.7087	Intermediate Similarity	NPD6685	Approved
0.7063	Intermediate Similarity	NPD2979	Phase 3
0.7063	Intermediate Similarity	NPD4060	Phase 1
0.7059	Intermediate Similarity	NPD3226	Approved
0.7059	Intermediate Similarity	NPD6591	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD3094	Phase 2
0.7042	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD5691	Approved
0.7037	Intermediate Similarity	NPD7799	Discontinued
0.7014	Intermediate Similarity	NPD5735	Approved
0.7008	Intermediate Similarity	NPD5048	Discontinued
0.7007	Intermediate Similarity	NPD6002	Phase 3
0.7007	Intermediate Similarity	NPD3092	Approved
0.7007	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD6005	Phase 3
0.7007	Intermediate Similarity	NPD6004	Phase 3
0.7	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD8032	Phase 2
0.6985	Remote Similarity	NPD1778	Approved
0.6985	Remote Similarity	NPD3095	Discontinued
0.6985	Remote Similarity	NPD3019	Approved
0.6984	Remote Similarity	NPD6647	Phase 2
0.6978	Remote Similarity	NPD6696	Suspended
0.6977	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD6273	Approved
0.6948	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD6099	Approved
0.6939	Remote Similarity	NPD6100	Approved
0.6937	Remote Similarity	NPD8127	Discontinued
0.6933	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD6234	Discontinued
0.6913	Remote Similarity	NPD6674	Discontinued
0.6913	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD5327	Phase 3
0.6899	Remote Similarity	NPD7058	Phase 2
0.6899	Remote Similarity	NPD7057	Phase 3
0.6897	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD5124	Phase 1
0.6894	Remote Similarity	NPD7635	Approved
0.6894	Remote Similarity	NPD7094	Approved
0.6894	Remote Similarity	NPD6858	Approved
0.6892	Remote Similarity	NPD2346	Discontinued
0.6884	Remote Similarity	NPD1281	Approved
0.6871	Remote Similarity	NPD7473	Discontinued
0.6871	Remote Similarity	NPD7033	Discontinued
0.6866	Remote Similarity	NPD3317	Approved
0.6861	Remote Similarity	NPD2932	Approved
0.6853	Remote Similarity	NPD4625	Phase 3
0.685	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.685	Remote Similarity	NPD5765	Approved
0.6849	Remote Similarity	NPD6353	Approved
0.6839	Remote Similarity	NPD7458	Discontinued
0.6829	Remote Similarity	NPD6048	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD6049	Phase 2
0.6829	Remote Similarity	NPD7228	Approved
0.6828	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD2438	Suspended
0.6806	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.68	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD164	Approved
0.6797	Remote Similarity	NPD2534	Approved
0.6797	Remote Similarity	NPD5909	Discontinued
0.6797	Remote Similarity	NPD2532	Approved
0.6797	Remote Similarity	NPD2533	Approved
0.679	Remote Similarity	NPD6232	Discontinued
0.679	Remote Similarity	NPD7229	Phase 3
0.6788	Remote Similarity	NPD5844	Phase 1
0.6788	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD5585	Approved
0.6781	Remote Similarity	NPD6355	Discontinued
0.6779	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD6666	Approved
0.6776	Remote Similarity	NPD6667	Approved
0.6766	Remote Similarity	NPD8368	Discontinued
0.6765	Remote Similarity	NPD8150	Discontinued
0.6765	Remote Similarity	NPD8434	Phase 2
0.6763	Remote Similarity	NPD1611	Approved
0.6761	Remote Similarity	NPD4624	Approved
0.6752	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD7640	Approved
0.6746	Remote Similarity	NPD7639	Approved
0.6742	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD7725	Approved
0.6738	Remote Similarity	NPD8651	Approved
0.6735	Remote Similarity	NPD4097	Suspended
0.6714	Remote Similarity	NPD1608	Approved
0.6713	Remote Similarity	NPD2861	Phase 2
0.6712	Remote Similarity	NPD3620	Phase 2
0.6712	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD5408	Approved
0.6711	Remote Similarity	NPD5404	Approved
0.6711	Remote Similarity	NPD5406	Approved
0.6711	Remote Similarity	NPD5405	Approved
0.6711	Remote Similarity	NPD6190	Approved
0.6711	Remote Similarity	NPD2531	Phase 2
0.6705	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6692	Remote Similarity	NPD6912	Phase 3
0.6691	Remote Similarity	NPD3026	Approved
0.6691	Remote Similarity	NPD3023	Approved
0.669	Remote Similarity	NPD6798	Discontinued
0.669	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD41	Approved
0.6689	Remote Similarity	NPD5886	Approved
0.6686	Remote Similarity	NPD8312	Approved
0.6686	Remote Similarity	NPD8360	Approved
0.6686	Remote Similarity	NPD8313	Approved
0.6686	Remote Similarity	NPD8361	Approved
0.6667	Remote Similarity	NPD3025	Approved
0.6667	Remote Similarity	NPD4908	Phase 1
0.6667	Remote Similarity	NPD5240	Approved
0.6667	Remote Similarity	NPD8455	Phase 2
0.6667	Remote Similarity	NPD7266	Discontinued
0.6667	Remote Similarity	NPD5236	Approved
0.6667	Remote Similarity	NPD5239	Approved
0.6667	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1651	Approved
0.6667	Remote Similarity	NPD5237	Approved
0.6667	Remote Similarity	NPD3024	Approved
0.6667	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5761	Phase 2
0.6667	Remote Similarity	NPD7638	Approved
0.6667	Remote Similarity	NPD7819	Suspended
0.6667	Remote Similarity	NPD2174	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5235	Approved
0.6667	Remote Similarity	NPD5760	Phase 2
0.6667	Remote Similarity	NPD1088	Approved
0.6647	Remote Similarity	NPD8407	Phase 2
0.6645	Remote Similarity	NPD7488	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD4110	Phase 3
0.6645	Remote Similarity	NPD7976	Clinical (unspecified phase)
0.6643	Remote Similarity	NPD6287	Discontinued
0.6643	Remote Similarity	NPD4807	Approved
0.6643	Remote Similarity	NPD4806	Approved
0.6642	Remote Similarity	NPD7644	Approved
0.6641	Remote Similarity	NPD2342	Discontinued
0.664	Remote Similarity	NPD1989	Approved
0.6622	Remote Similarity	NPD6653	Approved
0.6619	Remote Similarity	NPD4059	Approved
0.6619	Remote Similarity	NPD5305	Approved
0.6619	Remote Similarity	NPD5306	Approved
0.6614	Remote Similarity	NPD2066	Phase 3
0.66	Remote Similarity	NPD4477	Approved
0.66	Remote Similarity	NPD4476	Approved
0.66	Remote Similarity	NPD6032	Approved
0.6599	Remote Similarity	NPD2238	Phase 2
0.659	Remote Similarity	NPD8435	Approved
0.6581	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6581	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6581	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6581	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD1470	Approved

Structure

NPC5486 OpenBabel07101718192D 31 33 0 0 1 0 0 0 0 0999 V2000 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 2.8660 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 3.4641 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 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 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 1.7321 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 2 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 2.5981 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 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2321 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 1.1340 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 23 1 0 0 0 0 2 23 1 0 0 0 0 5 30 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 24 1 0 0 0 0 15 31 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 1 0 0 0 20 24 1 6 0 0 0 20 25 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 29 2 0 0 0 0 22 31 1 0 0 0 0 23 30 1 0 0 0 0 24 3 1 6 0 0 0 25 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	46230128
ChEMBL	CHEMBL591988
ZINC

Physicochemical Properties

Molecular Weight:	432.25
ALogP:	0.2878
MLogP:	3.55
XLogP:	4.832
# Rotatable Bonds:	15
Polar Surface Area:	93.06
# H-Bond Aceptor:	6
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	31

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