NPASS Natural Product

Natural Product: NPC307139

Natural Product ID:	NPC307139
Common Name:	Abiesadine G
IUPAC Name:	4-[[(1R,4aS,9R,10aR)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid
Synonyms:	Abiesadine G
Molecular Formula:	C25H36O5
Standard InCHIKey:	UUEITCHLKYSZKN-HWIPXOPOSA-N
Standard InCHI:	InChI=1S/C25H36O5/c1-16(2)17-7-8-19-18(13-17)20(29-5)14-21-24(3,11-6-12-25(19,21)4)15-30-23(28)10-9-22(26)27/h7-8,13,16,20-21H,6,9-12,14-15H2,1-5H3,(H,26,27)/t20-,21+,24+,25-/m1/s1
Canonical SMILES:	CO[C@@H]1C[C@H]2[C@@](C)(CCC[C@@]2(c2c1cc(cc2)C(C)C)C)COC(=O)CCC(=O)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
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	19908853
NPT2	Others	Unspecified		IC50	>	100	ug/ml	21145139
NPT2	Others	Unspecified		IC50	>	25	ug/ml	11495593
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	100	ug/ml	10869199

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 NPC307139 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	736
0.2-0.3	1552
0.3-0.4	2989
0.4-0.5	5603
0.5-0.6	10048
0.6-0.7	8683
0.7-0.8	1006
0.8-0.85	80
0.85-0.9	12
0.9-0.95	2
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9748	High Similarity	NPC5486
0.9576	High Similarity	NPC182333
0.9576	High Similarity	NPC273336
0.9496	High Similarity	NPC77691
0.9316	High Similarity	NPC254233
0.8983	High Similarity	NPC105141
0.8983	High Similarity	NPC242764
0.8952	High Similarity	NPC253681
0.875	High Similarity	NPC45794
0.8548	High Similarity	NPC293831
0.8548	High Similarity	NPC369
0.8537	High Similarity	NPC234337
0.8537	High Similarity	NPC133389
0.8537	High Similarity	NPC183339
0.8534	High Similarity	NPC21929
0.8504	High Similarity	NPC169913
0.85	High Similarity	NPC221275
0.8473	Intermediate Similarity	NPC48929
0.8425	Intermediate Similarity	NPC275576
0.8409	Intermediate Similarity	NPC477893
0.8409	Intermediate Similarity	NPC471864
0.8361	Intermediate Similarity	NPC470820
0.8347	Intermediate Similarity	NPC473869
0.8308	Intermediate Similarity	NPC147561
0.8305	Intermediate Similarity	NPC64642
0.8305	Intermediate Similarity	NPC472982
0.8305	Intermediate Similarity	NPC149455
0.8284	Intermediate Similarity	NPC262324
0.8281	Intermediate Similarity	NPC9180
0.8281	Intermediate Similarity	NPC100402
0.8271	Intermediate Similarity	NPC477896
0.8254	Intermediate Similarity	NPC473889
0.8217	Intermediate Similarity	NPC473220
0.8217	Intermediate Similarity	NPC470753
0.8209	Intermediate Similarity	NPC472374
0.8209	Intermediate Similarity	NPC472372
0.8195	Intermediate Similarity	NPC329913
0.8189	Intermediate Similarity	NPC473871
0.8189	Intermediate Similarity	NPC473870
0.8189	Intermediate Similarity	NPC12016
0.8162	Intermediate Similarity	NPC79921
0.8162	Intermediate Similarity	NPC97667
0.8162	Intermediate Similarity	NPC100913
0.8162	Intermediate Similarity	NPC90614
0.8162	Intermediate Similarity	NPC275592
0.8162	Intermediate Similarity	NPC171207
0.8154	Intermediate Similarity	NPC115797
0.8154	Intermediate Similarity	NPC51448
0.8148	Intermediate Similarity	NPC243893
0.8145	Intermediate Similarity	NPC84129
0.814	Intermediate Similarity	NPC470765
0.814	Intermediate Similarity	NPC470816
0.8125	Intermediate Similarity	NPC472373
0.8116	Intermediate Similarity	NPC477894
0.8106	Intermediate Similarity	NPC72915
0.8102	Intermediate Similarity	NPC97947
0.8102	Intermediate Similarity	NPC41481
0.8102	Intermediate Similarity	NPC118080
0.8102	Intermediate Similarity	NPC16912
0.8102	Intermediate Similarity	NPC472576
0.8102	Intermediate Similarity	NPC87448
0.8102	Intermediate Similarity	NPC291599
0.8102	Intermediate Similarity	NPC27377
0.8092	Intermediate Similarity	NPC225103
0.808	Intermediate Similarity	NPC473860
0.8074	Intermediate Similarity	NPC472545
0.8074	Intermediate Similarity	NPC472551
0.8067	Intermediate Similarity	NPC472979
0.8067	Intermediate Similarity	NPC27252
0.8065	Intermediate Similarity	NPC212891
0.8065	Intermediate Similarity	NPC472862
0.8062	Intermediate Similarity	NPC471758
0.806	Intermediate Similarity	NPC474608
0.806	Intermediate Similarity	NPC203486
0.806	Intermediate Similarity	NPC126516
0.806	Intermediate Similarity	NPC310662
0.8051	Intermediate Similarity	NPC243601
0.8045	Intermediate Similarity	NPC80599
0.8045	Intermediate Similarity	NPC471880
0.8045	Intermediate Similarity	NPC472394
0.8043	Intermediate Similarity	NPC3218
0.803	Intermediate Similarity	NPC472388
0.803	Intermediate Similarity	NPC473443
0.8029	Intermediate Similarity	NPC472547
0.8017	Intermediate Similarity	NPC475002
0.8017	Intermediate Similarity	NPC95126
0.8015	Intermediate Similarity	NPC39549
0.8	Intermediate Similarity	NPC472577
0.8	Intermediate Similarity	NPC45821
0.8	Intermediate Similarity	NPC66761
0.8	Intermediate Similarity	NPC17877
0.8	Intermediate Similarity	NPC476970
0.8	Intermediate Similarity	NPC195647
0.8	Intermediate Similarity	NPC127857
0.8	Intermediate Similarity	NPC475933
0.8	Intermediate Similarity	NPC291638
0.8	Intermediate Similarity	NPC470158
0.7986	Intermediate Similarity	NPC163087
0.7984	Intermediate Similarity	NPC470815
0.7984	Intermediate Similarity	NPC140118
0.7984	Intermediate Similarity	NPC469742
0.7984	Intermediate Similarity	NPC12881
0.7971	Intermediate Similarity	NPC224491
0.7969	Intermediate Similarity	NPC473749
0.7958	Intermediate Similarity	NPC191899
0.7958	Intermediate Similarity	NPC474991
0.7958	Intermediate Similarity	NPC246229
0.7951	Intermediate Similarity	NPC471188
0.7939	Intermediate Similarity	NPC473423
0.7939	Intermediate Similarity	NPC476971
0.7939	Intermediate Similarity	NPC476972
0.7937	Intermediate Similarity	NPC89324
0.7929	Intermediate Similarity	NPC95810
0.7929	Intermediate Similarity	NPC11685
0.7929	Intermediate Similarity	NPC70716
0.7929	Intermediate Similarity	NPC188865
0.7929	Intermediate Similarity	NPC125106
0.7929	Intermediate Similarity	NPC95265
0.7929	Intermediate Similarity	NPC25768
0.7929	Intermediate Similarity	NPC476974
0.7929	Intermediate Similarity	NPC472569
0.7929	Intermediate Similarity	NPC241951
0.7929	Intermediate Similarity	NPC470152
0.7929	Intermediate Similarity	NPC472573
0.7929	Intermediate Similarity	NPC475759
0.7929	Intermediate Similarity	NPC472570
0.7929	Intermediate Similarity	NPC163719
0.7929	Intermediate Similarity	NPC475122
0.7929	Intermediate Similarity	NPC57628
0.7923	Intermediate Similarity	NPC473083
0.7923	Intermediate Similarity	NPC265413
0.7923	Intermediate Similarity	NPC10154
0.7917	Intermediate Similarity	NPC472980
0.7914	Intermediate Similarity	NPC34012
0.7914	Intermediate Similarity	NPC182869
0.791	Intermediate Similarity	NPC209851
0.7907	Intermediate Similarity	NPC478058
0.7902	Intermediate Similarity	NPC161239
0.7902	Intermediate Similarity	NPC112216
0.7902	Intermediate Similarity	NPC165260
0.7902	Intermediate Similarity	NPC198455
0.7891	Intermediate Similarity	NPC473439
0.7891	Intermediate Similarity	NPC311175
0.7891	Intermediate Similarity	NPC37641
0.7891	Intermediate Similarity	NPC300827
0.7887	Intermediate Similarity	NPC84786
0.7883	Intermediate Similarity	NPC183122
0.7883	Intermediate Similarity	NPC475373
0.7883	Intermediate Similarity	NPC283375
0.7879	Intermediate Similarity	NPC230331
0.7879	Intermediate Similarity	NPC195224
0.7874	Intermediate Similarity	NPC202015
0.7874	Intermediate Similarity	NPC470814
0.7872	Intermediate Similarity	NPC473088
0.7872	Intermediate Similarity	NPC158663
0.7872	Intermediate Similarity	NPC29704
0.7872	Intermediate Similarity	NPC471104
0.7872	Intermediate Similarity	NPC472556
0.7872	Intermediate Similarity	NPC469349
0.7872	Intermediate Similarity	NPC70403
0.7872	Intermediate Similarity	NPC171525
0.7872	Intermediate Similarity	NPC472568
0.7872	Intermediate Similarity	NPC470159
0.7872	Intermediate Similarity	NPC96903
0.7872	Intermediate Similarity	NPC200471
0.7872	Intermediate Similarity	NPC472575
0.7872	Intermediate Similarity	NPC472572
0.7872	Intermediate Similarity	NPC470157
0.7872	Intermediate Similarity	NPC177940
0.7872	Intermediate Similarity	NPC174982
0.7872	Intermediate Similarity	NPC184817
0.7872	Intermediate Similarity	NPC472571
0.7872	Intermediate Similarity	NPC476973
0.7869	Intermediate Similarity	NPC133308
0.7868	Intermediate Similarity	NPC212207
0.7868	Intermediate Similarity	NPC213122
0.7868	Intermediate Similarity	NPC473399
0.7868	Intermediate Similarity	NPC473216
0.7863	Intermediate Similarity	NPC473082
0.7857	Intermediate Similarity	NPC91703
0.7852	Intermediate Similarity	NPC165612
0.7851	Intermediate Similarity	NPC475006
0.7842	Intermediate Similarity	NPC266374
0.7836	Intermediate Similarity	NPC470278
0.7836	Intermediate Similarity	NPC476977
0.7836	Intermediate Similarity	NPC249425
0.7833	Intermediate Similarity	NPC142326
0.7833	Intermediate Similarity	NPC94751
0.7832	Intermediate Similarity	NPC81698
0.7832	Intermediate Similarity	NPC60509
0.7832	Intermediate Similarity	NPC250046
0.7829	Intermediate Similarity	NPC70973
0.7826	Intermediate Similarity	NPC210591
0.7826	Intermediate Similarity	NPC214550
0.7826	Intermediate Similarity	NPC472371
0.7826	Intermediate Similarity	NPC472395
0.7826	Intermediate Similarity	NPC475652
0.782	Intermediate Similarity	NPC93632
0.7817	Intermediate Similarity	NPC473602
0.7817	Intermediate Similarity	NPC474935

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC307139 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	181
0.1-0.2	690
0.2-0.3	1261
0.3-0.4	2449
0.4-0.5	2370
0.5-0.6	1590
0.6-0.7	561
0.7-0.8	58
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.813	Intermediate Similarity	NPD4198	Discontinued
0.7937	Intermediate Similarity	NPD7741	Discontinued
0.7812	Intermediate Similarity	NPD5126	Approved
0.7812	Intermediate Similarity	NPD5125	Phase 3
0.7761	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD5736	Approved
0.763	Intermediate Similarity	NPD7008	Discontinued
0.7518	Intermediate Similarity	NPD6663	Approved
0.75	Intermediate Similarity	NPD7236	Approved
0.748	Intermediate Similarity	NPD5951	Approved
0.748	Intermediate Similarity	NPD2629	Approved
0.7464	Intermediate Similarity	NPD4140	Approved
0.7405	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD7239	Suspended
0.7305	Intermediate Similarity	NPD7097	Phase 1
0.728	Intermediate Similarity	NPD2182	Approved
0.7266	Intermediate Similarity	NPD4869	Clinical (unspecified phase)
0.7259	Intermediate Similarity	NPD1283	Approved
0.7214	Intermediate Similarity	NPD2979	Phase 3
0.7197	Intermediate Similarity	NPD5691	Approved
0.7165	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7154	Intermediate Similarity	NPD5700	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD5762	Approved
0.7153	Intermediate Similarity	NPD5763	Approved
0.7143	Intermediate Similarity	NPD8032	Phase 2
0.7143	Intermediate Similarity	NPD4626	Approved
0.7143	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1778	Approved
0.7143	Intermediate Similarity	NPD7961	Discontinued
0.7132	Intermediate Similarity	NPD6010	Discontinued
0.7123	Intermediate Similarity	NPD8166	Discontinued
0.7123	Intermediate Similarity	NPD7003	Approved
0.7122	Intermediate Similarity	NPD7095	Approved
0.712	Intermediate Similarity	NPD6685	Approved
0.7092	Intermediate Similarity	NPD4060	Phase 1
0.7086	Intermediate Similarity	NPD3226	Approved
0.7071	Intermediate Similarity	NPD7985	Registered
0.7071	Intermediate Similarity	NPD3764	Approved
0.7059	Intermediate Similarity	NPD37	Approved
0.7059	Intermediate Similarity	NPD5327	Phase 3
0.7054	Intermediate Similarity	NPD6858	Approved
0.7054	Intermediate Similarity	NPD7094	Approved
0.7042	Intermediate Similarity	NPD5735	Approved
0.7037	Intermediate Similarity	NPD1281	Approved
0.7034	Intermediate Similarity	NPD2346	Discontinued
0.7032	Intermediate Similarity	NPD4966	Approved
0.7032	Intermediate Similarity	NPD4965	Approved
0.7032	Intermediate Similarity	NPD4967	Phase 2
0.7029	Intermediate Similarity	NPD6085	Phase 2
0.7029	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD5740	Clinical (unspecified phase)
0.7015	Intermediate Similarity	NPD3095	Discontinued
0.7015	Intermediate Similarity	NPD3019	Approved
0.7014	Intermediate Similarity	NPD7305	Phase 1
0.7008	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD4628	Phase 3
0.7007	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6273	Approved
0.6992	Remote Similarity	NPD3091	Approved
0.6974	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD2438	Suspended
0.6962	Remote Similarity	NPD8127	Discontinued
0.696	Remote Similarity	NPD164	Approved
0.6957	Remote Similarity	NPD7799	Discontinued
0.6957	Remote Similarity	NPD3094	Phase 2
0.695	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD6234	Discontinued
0.694	Remote Similarity	NPD5585	Approved
0.6939	Remote Similarity	NPD6674	Discontinued
0.6939	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7635	Approved
0.6923	Remote Similarity	NPD6355	Discontinued
0.6918	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD6005	Phase 3
0.6918	Remote Similarity	NPD7229	Phase 3
0.6918	Remote Similarity	NPD6004	Phase 3
0.6918	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD6002	Phase 3
0.6912	Remote Similarity	NPD3092	Approved
0.6912	Remote Similarity	NPD1611	Approved
0.6906	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD5048	Discontinued
0.6901	Remote Similarity	NPD7715	Approved
0.6901	Remote Similarity	NPD7714	Approved
0.6894	Remote Similarity	NPD3317	Approved
0.6894	Remote Similarity	NPD7473	Discontinued
0.6889	Remote Similarity	NPD2932	Approved
0.6884	Remote Similarity	NPD6696	Suspended
0.688	Remote Similarity	NPD6647	Phase 2
0.688	Remote Similarity	NPD5765	Approved
0.6875	Remote Similarity	NPD6353	Approved
0.6863	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD7458	Discontinued
0.6861	Remote Similarity	NPD1608	Approved
0.686	Remote Similarity	NPD6048	Clinical (unspecified phase)
0.686	Remote Similarity	NPD6049	Phase 2
0.6849	Remote Similarity	NPD2531	Phase 2
0.6849	Remote Similarity	NPD6099	Approved
0.6849	Remote Similarity	NPD6100	Approved
0.6838	Remote Similarity	NPD3023	Approved
0.6838	Remote Similarity	NPD3026	Approved
0.6833	Remote Similarity	NPD1088	Approved
0.6831	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD6798	Discontinued
0.6825	Remote Similarity	NPD5909	Discontinued
0.6824	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD2533	Approved
0.6821	Remote Similarity	NPD2534	Approved
0.6821	Remote Similarity	NPD2532	Approved
0.6815	Remote Similarity	NPD7058	Phase 2
0.6815	Remote Similarity	NPD7057	Phase 3
0.6815	Remote Similarity	NPD1651	Approved
0.6815	Remote Similarity	NPD3024	Approved
0.6815	Remote Similarity	NPD3025	Approved
0.6813	Remote Similarity	NPD6232	Discontinued
0.6803	Remote Similarity	NPD1989	Approved
0.6795	Remote Similarity	NPD7819	Suspended
0.6788	Remote Similarity	NPD6287	Discontinued
0.6786	Remote Similarity	NPD4624	Approved
0.6779	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6779	Remote Similarity	NPD4110	Phase 3
0.6774	Remote Similarity	NPD2066	Phase 3
0.6774	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD8651	Approved
0.6761	Remote Similarity	NPD4625	Phase 3
0.6759	Remote Similarity	NPD4097	Suspended
0.6748	Remote Similarity	NPD7228	Approved
0.6746	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6738	Remote Similarity	NPD2861	Phase 2
0.6736	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD5405	Approved
0.6735	Remote Similarity	NPD5406	Approved
0.6735	Remote Similarity	NPD5408	Approved
0.6735	Remote Similarity	NPD5404	Approved
0.6735	Remote Similarity	NPD4476	Approved
0.6735	Remote Similarity	NPD4477	Approved
0.6735	Remote Similarity	NPD6032	Approved
0.6733	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6721	Remote Similarity	NPD688	Clinical (unspecified phase)
0.6718	Remote Similarity	NPD6912	Phase 3
0.6712	Remote Similarity	NPD41	Approved
0.6712	Remote Similarity	NPD5886	Approved
0.6712	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD5844	Phase 1
0.6694	Remote Similarity	NPD7638	Approved
0.6692	Remote Similarity	NPD5237	Approved
0.6692	Remote Similarity	NPD5235	Approved
0.6692	Remote Similarity	NPD5236	Approved
0.6692	Remote Similarity	NPD5239	Approved
0.6692	Remote Similarity	NPD5240	Approved
0.6692	Remote Similarity	NPD2067	Discontinued
0.6691	Remote Similarity	NPD4359	Approved
0.6691	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.669	Remote Similarity	NPD5124	Phase 1
0.669	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.669	Remote Similarity	NPD4908	Phase 1
0.6689	Remote Similarity	NPD6666	Approved
0.6689	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD2174	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD6667	Approved
0.6688	Remote Similarity	NPD8455	Phase 2
0.6687	Remote Similarity	NPD8368	Discontinued
0.6667	Remote Similarity	NPD6065	Approved
0.6667	Remote Similarity	NPD1090	Approved
0.6667	Remote Similarity	NPD7976	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1086	Approved
0.6667	Remote Similarity	NPD2342	Discontinued
0.6667	Remote Similarity	NPD7033	Discontinued
0.6667	Remote Similarity	NPD7488	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2799	Discontinued
0.6667	Remote Similarity	NPD6233	Phase 2
0.6667	Remote Similarity	NPD1089	Approved
0.6667	Remote Similarity	NPD5618	Discontinued
0.6667	Remote Similarity	NPD5535	Approved
0.6667	Remote Similarity	NPD7644	Approved
0.6644	Remote Similarity	NPD4579	Clinical (unspecified phase)
0.6642	Remote Similarity	NPD17	Approved
0.6641	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.664	Remote Similarity	NPD7639	Approved
0.664	Remote Similarity	NPD7640	Approved
0.664	Remote Similarity	NPD7798	Approved
0.6621	Remote Similarity	NPD3620	Phase 2
0.6621	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6614	Remote Similarity	NPD1929	Approved
0.6614	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6614	Remote Similarity	NPD1930	Approved
0.6607	Remote Similarity	NPD8313	Approved
0.6607	Remote Similarity	NPD8312	Approved
0.6601	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6601	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD2313	Discontinued
0.6596	Remote Similarity	NPD1470	Approved
0.6596	Remote Similarity	NPD2797	Approved
0.6594	Remote Similarity	NPD3847	Discontinued

Structure

NPC307139 OpenBabel07101719252D 30 32 0 0 1 0 0 0 0 0999 V2000 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -3.5000 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 -3.4641 -2.0000 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 -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 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 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 0.0000 -3.0000 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 16 1 0 0 0 0 2 16 1 0 0 0 0 5 29 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 17 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 24 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 25 1 0 0 0 0 20 29 1 1 0 0 0 21 24 1 6 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 2 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	46230074
ChEMBL	CHEMBL601038
ZINC

Physicochemical Properties

Molecular Weight:	416.26
ALogP:	0.7269
MLogP:	3.66
XLogP:	6.797
# Rotatable Bonds:	14
Polar Surface Area:	72.83
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	30

Download Data

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