NPASS Natural Product

Natural Product: NPC77691

Natural Product ID:	NPC77691
Common Name:	Abiesadine L
IUPAC Name:	4-[[(1R,4aS,9R,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid
Synonyms:
Molecular Formula:	C24H34O6
Standard InCHIKey:	GZWAPPJQZHYUJY-RJADORODSA-N
Standard InCHI:	InChI=1S/C24H34O6/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/h6-7,12,18-19,25,29H,5,8-11,13-14H2,1-4H3,(H,26,27)/t18-,19+,23+,24-/m1/s1
Canonical SMILES:	OC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2([C@H]1C[C@@H](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	>	25	ug/ml	19273668
NPT114	Cell Line	LoVo	Homo sapiens	IC50	>	25	ug/ml	19908853
NPT2	Others	Unspecified		IC50	>	100	ug/ml	21145139
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 NPC77691 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	167
0.1-0.2	719
0.2-0.3	1518
0.3-0.4	2994
0.4-0.5	5547
0.5-0.6	11066
0.6-0.7	7915
0.7-0.8	898
0.8-0.85	45
0.85-0.9	12
0.9-0.95	5
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9914	High Similarity	NPC273336
0.9914	High Similarity	NPC182333
0.9748	High Similarity	NPC5486
0.9496	High Similarity	NPC307139
0.931	High Similarity	NPC105141
0.931	High Similarity	NPC242764
0.9008	High Similarity	NPC293831
0.9008	High Similarity	NPC369
0.8992	High Similarity	NPC254233
0.8952	High Similarity	NPC253681
0.8843	High Similarity	NPC133389
0.8843	High Similarity	NPC234337
0.8843	High Similarity	NPC183339
0.8621	High Similarity	NPC149455
0.8621	High Similarity	NPC64642
0.8621	High Similarity	NPC472982
0.8534	High Similarity	NPC472979
0.8534	High Similarity	NPC27252
0.8534	High Similarity	NPC21929
0.8512	High Similarity	NPC212891
0.8443	Intermediate Similarity	NPC45794
0.8438	Intermediate Similarity	NPC115797
0.8438	Intermediate Similarity	NPC51448
0.8376	Intermediate Similarity	NPC472980
0.8362	Intermediate Similarity	NPC243601
0.8361	Intermediate Similarity	NPC472862
0.8361	Intermediate Similarity	NPC470820
0.8359	Intermediate Similarity	NPC169913
0.8319	Intermediate Similarity	NPC95126
0.8319	Intermediate Similarity	NPC133308
0.8319	Intermediate Similarity	NPC475002
0.8309	Intermediate Similarity	NPC3218
0.8281	Intermediate Similarity	NPC275576
0.8271	Intermediate Similarity	NPC477893
0.8271	Intermediate Similarity	NPC471864
0.825	Intermediate Similarity	NPC471188
0.8197	Intermediate Similarity	NPC221275
0.8197	Intermediate Similarity	NPC473869
0.8195	Intermediate Similarity	NPC48929
0.819	Intermediate Similarity	NPC19856
0.8189	Intermediate Similarity	NPC473870
0.8189	Intermediate Similarity	NPC473871
0.8148	Intermediate Similarity	NPC262324
0.814	Intermediate Similarity	NPC470816
0.8134	Intermediate Similarity	NPC477896
0.8125	Intermediate Similarity	NPC472373
0.8116	Intermediate Similarity	NPC477894
0.811	Intermediate Similarity	NPC473889
0.8074	Intermediate Similarity	NPC472372
0.8074	Intermediate Similarity	NPC472374
0.8047	Intermediate Similarity	NPC478058
0.8047	Intermediate Similarity	NPC12016
0.803	Intermediate Similarity	NPC472388
0.803	Intermediate Similarity	NPC147561
0.8029	Intermediate Similarity	NPC100913
0.8029	Intermediate Similarity	NPC79921
0.8029	Intermediate Similarity	NPC275592
0.8029	Intermediate Similarity	NPC90614
0.8017	Intermediate Similarity	NPC469481
0.8015	Intermediate Similarity	NPC243893
0.8	Intermediate Similarity	NPC475933
0.8	Intermediate Similarity	NPC45821
0.8	Intermediate Similarity	NPC84129
0.8	Intermediate Similarity	NPC475006
0.8	Intermediate Similarity	NPC470158
0.7986	Intermediate Similarity	NPC2681
0.7986	Intermediate Similarity	NPC272907
0.7984	Intermediate Similarity	NPC140118
0.7984	Intermediate Similarity	NPC470815
0.7984	Intermediate Similarity	NPC12881
0.7983	Intermediate Similarity	NPC94751
0.7983	Intermediate Similarity	NPC142326
0.7971	Intermediate Similarity	NPC472576
0.7971	Intermediate Similarity	NPC27377
0.7971	Intermediate Similarity	NPC118080
0.7971	Intermediate Similarity	NPC97947
0.7971	Intermediate Similarity	NPC291599
0.7971	Intermediate Similarity	NPC41481
0.7971	Intermediate Similarity	NPC87448
0.7955	Intermediate Similarity	NPC225103
0.7951	Intermediate Similarity	NPC111108
0.7951	Intermediate Similarity	NPC471189
0.7943	Intermediate Similarity	NPC126707
0.7941	Intermediate Similarity	NPC279463
0.7939	Intermediate Similarity	NPC473220
0.7939	Intermediate Similarity	NPC476972
0.7939	Intermediate Similarity	NPC470753
0.7939	Intermediate Similarity	NPC476971
0.7937	Intermediate Similarity	NPC473860
0.7926	Intermediate Similarity	NPC310662
0.7926	Intermediate Similarity	NPC49742
0.7923	Intermediate Similarity	NPC471758
0.7923	Intermediate Similarity	NPC265413
0.7923	Intermediate Similarity	NPC10154
0.792	Intermediate Similarity	NPC469663
0.792	Intermediate Similarity	NPC92
0.791	Intermediate Similarity	NPC80599
0.7907	Intermediate Similarity	NPC108286
0.7899	Intermediate Similarity	NPC472547
0.7899	Intermediate Similarity	NPC97667
0.7899	Intermediate Similarity	NPC171207
0.7895	Intermediate Similarity	NPC473443
0.7883	Intermediate Similarity	NPC39549
0.7879	Intermediate Similarity	NPC230331
0.7874	Intermediate Similarity	NPC202015
0.7874	Intermediate Similarity	NPC469644
0.7872	Intermediate Similarity	NPC472556
0.7863	Intermediate Similarity	NPC9180
0.7863	Intermediate Similarity	NPC470765
0.7863	Intermediate Similarity	NPC476970
0.7863	Intermediate Similarity	NPC100402
0.7863	Intermediate Similarity	NPC87985
0.7857	Intermediate Similarity	NPC91703
0.7857	Intermediate Similarity	NPC163087
0.7846	Intermediate Similarity	NPC85511
0.7842	Intermediate Similarity	NPC16912
0.7836	Intermediate Similarity	NPC72915
0.7832	Intermediate Similarity	NPC474991
0.782	Intermediate Similarity	NPC93632
0.7815	Intermediate Similarity	NPC472221
0.7815	Intermediate Similarity	NPC472222
0.781	Intermediate Similarity	NPC472551
0.781	Intermediate Similarity	NPC472545
0.7801	Intermediate Similarity	NPC38696
0.7801	Intermediate Similarity	NPC241951
0.7801	Intermediate Similarity	NPC475122
0.7801	Intermediate Similarity	NPC475759
0.7801	Intermediate Similarity	NPC470152
0.7795	Intermediate Similarity	NPC471671
0.7795	Intermediate Similarity	NPC469609
0.7794	Intermediate Similarity	NPC474608
0.7794	Intermediate Similarity	NPC329913
0.7794	Intermediate Similarity	NPC203486
0.7794	Intermediate Similarity	NPC126516
0.7786	Intermediate Similarity	NPC181334
0.7786	Intermediate Similarity	NPC34012
0.7786	Intermediate Similarity	NPC473083
0.7778	Intermediate Similarity	NPC165260
0.7778	Intermediate Similarity	NPC161239
0.7778	Intermediate Similarity	NPC198455
0.7778	Intermediate Similarity	NPC209851
0.7778	Intermediate Similarity	NPC476847
0.7778	Intermediate Similarity	NPC476976
0.7769	Intermediate Similarity	NPC121168
0.7762	Intermediate Similarity	NPC471608
0.776	Intermediate Similarity	NPC186933
0.7759	Intermediate Similarity	NPC324602
0.7752	Intermediate Similarity	NPC164852
0.7752	Intermediate Similarity	NPC311175
0.7752	Intermediate Similarity	NPC472981
0.7752	Intermediate Similarity	NPC37641
0.775	Intermediate Similarity	NPC471186
0.7746	Intermediate Similarity	NPC469349
0.7746	Intermediate Similarity	NPC472568
0.7746	Intermediate Similarity	NPC96903
0.7746	Intermediate Similarity	NPC177940
0.7746	Intermediate Similarity	NPC470157
0.7746	Intermediate Similarity	NPC158663
0.7746	Intermediate Similarity	NPC184817
0.7746	Intermediate Similarity	NPC472572
0.7746	Intermediate Similarity	NPC476973
0.7746	Intermediate Similarity	NPC70403
0.7746	Intermediate Similarity	NPC472575
0.7746	Intermediate Similarity	NPC473088
0.7746	Intermediate Similarity	NPC200471
0.7746	Intermediate Similarity	NPC171525
0.7746	Intermediate Similarity	NPC127857
0.7746	Intermediate Similarity	NPC174982
0.7746	Intermediate Similarity	NPC472571
0.7746	Intermediate Similarity	NPC470159
0.7746	Intermediate Similarity	NPC471104
0.7746	Intermediate Similarity	NPC29704
0.7737	Intermediate Similarity	NPC66761
0.7737	Intermediate Similarity	NPC472577
0.7737	Intermediate Similarity	NPC212207
0.7737	Intermediate Similarity	NPC195647
0.7737	Intermediate Similarity	NPC17877
0.7737	Intermediate Similarity	NPC291638
0.7727	Intermediate Similarity	NPC473082
0.7717	Intermediate Similarity	NPC172219
0.7717	Intermediate Similarity	NPC304510
0.7714	Intermediate Similarity	NPC224491
0.771	Intermediate Similarity	NPC471187
0.771	Intermediate Similarity	NPC469742
0.7708	Intermediate Similarity	NPC191899
0.7708	Intermediate Similarity	NPC81698
0.7708	Intermediate Similarity	NPC60509
0.7708	Intermediate Similarity	NPC246229
0.7708	Intermediate Similarity	NPC250046
0.7704	Intermediate Similarity	NPC476977
0.7698	Intermediate Similarity	NPC9274
0.7698	Intermediate Similarity	NPC9905
0.7692	Intermediate Similarity	NPC162935
0.7692	Intermediate Similarity	NPC167323
0.7692	Intermediate Similarity	NPC249340
0.7692	Intermediate Similarity	NPC473749
0.7692	Intermediate Similarity	NPC473602
0.7692	Intermediate Similarity	NPC475328
0.7692	Intermediate Similarity	NPC70973
0.7692	Intermediate Similarity	NPC269923

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC77691 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	178
0.1-0.2	659
0.2-0.3	1314
0.3-0.4	2546
0.4-0.5	2340
0.5-0.6	1568
0.6-0.7	512
0.7-0.8	44
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
0.7937	Intermediate Similarity	NPD7741	Discontinued
0.7879	Intermediate Similarity	NPD5736	Approved
0.784	Intermediate Similarity	NPD4198	Discontinued
0.776	Intermediate Similarity	NPD2629	Approved
0.7647	Intermediate Similarity	NPD6663	Approved
0.7619	Intermediate Similarity	NPD5951	Approved
0.754	Intermediate Similarity	NPD4869	Clinical (unspecified phase)
0.7538	Intermediate Similarity	NPD5125	Phase 3
0.7538	Intermediate Similarity	NPD5126	Approved
0.75	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD5700	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD7236	Approved
0.7372	Intermediate Similarity	NPD7008	Discontinued
0.7279	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7266	Intermediate Similarity	NPD7714	Approved
0.7266	Intermediate Similarity	NPD7961	Discontinued
0.7266	Intermediate Similarity	NPD7715	Approved
0.7258	Intermediate Similarity	NPD6685	Approved
0.7254	Intermediate Similarity	NPD7305	Phase 1
0.7252	Intermediate Similarity	NPD3091	Approved
0.7248	Intermediate Similarity	NPD7239	Suspended
0.7214	Intermediate Similarity	NPD4140	Approved
0.7206	Intermediate Similarity	NPD3094	Phase 2
0.7177	Intermediate Similarity	NPD5048	Discontinued
0.7164	Intermediate Similarity	NPD3092	Approved
0.7154	Intermediate Similarity	NPD6647	Phase 2
0.7143	Intermediate Similarity	NPD3095	Discontinued
0.7143	Intermediate Similarity	NPD3019	Approved
0.7143	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD7097	Phase 1
0.7054	Intermediate Similarity	NPD6858	Approved
0.7054	Intermediate Similarity	NPD7094	Approved
0.7054	Intermediate Similarity	NPD7635	Approved
0.7047	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7023	Intermediate Similarity	NPD3317	Approved
0.7016	Intermediate Similarity	NPD5765	Approved
0.7016	Intermediate Similarity	NPD5738	Clinical (unspecified phase)
0.7015	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7015	Intermediate Similarity	NPD2932	Approved
0.7007	Intermediate Similarity	NPD8166	Discontinued
0.7	Intermediate Similarity	NPD6049	Phase 2
0.7	Intermediate Similarity	NPD6010	Discontinued
0.7	Intermediate Similarity	NPD6048	Clinical (unspecified phase)
0.695	Remote Similarity	NPD3764	Approved
0.695	Remote Similarity	NPD7985	Registered
0.6948	Remote Similarity	NPD37	Approved
0.6923	Remote Similarity	NPD4966	Approved
0.6923	Remote Similarity	NPD4965	Approved
0.6923	Remote Similarity	NPD4967	Phase 2
0.6918	Remote Similarity	NPD5762	Approved
0.6918	Remote Similarity	NPD5763	Approved
0.6906	Remote Similarity	NPD6085	Phase 2
0.6906	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD4628	Phase 3
0.6892	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD7003	Approved
0.6889	Remote Similarity	NPD7725	Approved
0.6889	Remote Similarity	NPD4626	Approved
0.6884	Remote Similarity	NPD1283	Approved
0.6879	Remote Similarity	NPD7095	Approved
0.6875	Remote Similarity	NPD2182	Approved
0.6863	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD3226	Approved
0.6853	Remote Similarity	NPD2979	Phase 3
0.6853	Remote Similarity	NPD4060	Phase 1
0.6852	Remote Similarity	NPD7799	Discontinued
0.6849	Remote Similarity	NPD5406	Approved
0.6849	Remote Similarity	NPD5404	Approved
0.6849	Remote Similarity	NPD5408	Approved
0.6849	Remote Similarity	NPD5405	Approved
0.6846	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD6912	Phase 3
0.6838	Remote Similarity	NPD3023	Approved
0.6838	Remote Similarity	NPD3026	Approved
0.6833	Remote Similarity	NPD1088	Approved
0.6831	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6815	Remote Similarity	NPD5691	Approved
0.6815	Remote Similarity	NPD3024	Approved
0.6815	Remote Similarity	NPD3025	Approved
0.6806	Remote Similarity	NPD5735	Approved
0.6803	Remote Similarity	NPD6004	Phase 3
0.6803	Remote Similarity	NPD6002	Phase 3
0.6803	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6803	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6803	Remote Similarity	NPD6005	Phase 3
0.6803	Remote Similarity	NPD1989	Approved
0.6797	Remote Similarity	NPD2342	Discontinued
0.6788	Remote Similarity	NPD4807	Approved
0.6788	Remote Similarity	NPD4806	Approved
0.6786	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6783	Remote Similarity	NPD8032	Phase 2
0.6776	Remote Similarity	NPD6273	Approved
0.6774	Remote Similarity	NPD2066	Phase 3
0.6769	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD1778	Approved
0.6765	Remote Similarity	NPD5306	Approved
0.6765	Remote Similarity	NPD4059	Approved
0.6765	Remote Similarity	NPD5305	Approved
0.6763	Remote Similarity	NPD6696	Suspended
0.6753	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.675	Remote Similarity	NPD8127	Discontinued
0.6736	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD6099	Approved
0.6735	Remote Similarity	NPD6100	Approved
0.673	Remote Similarity	NPD6234	Discontinued
0.6721	Remote Similarity	NPD688	Clinical (unspecified phase)
0.6714	Remote Similarity	NPD1470	Approved
0.6711	Remote Similarity	NPD6674	Discontinued
0.6711	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6709	Remote Similarity	NPD7058	Phase 2
0.6709	Remote Similarity	NPD7057	Phase 3
0.6694	Remote Similarity	NPD9495	Approved
0.6693	Remote Similarity	NPD5909	Discontinued
0.6691	Remote Similarity	NPD5327	Phase 3
0.669	Remote Similarity	NPD5124	Phase 1
0.669	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD2346	Discontinued
0.6687	Remote Similarity	NPD7473	Discontinued
0.6667	Remote Similarity	NPD6065	Approved
0.6667	Remote Similarity	NPD1086	Approved
0.6667	Remote Similarity	NPD7033	Discontinued
0.6667	Remote Similarity	NPD7610	Discontinued
0.6667	Remote Similarity	NPD1281	Approved
0.6667	Remote Similarity	NPD1089	Approved
0.6667	Remote Similarity	NPD5618	Discontinued
0.6667	Remote Similarity	NPD1090	Approved
0.6646	Remote Similarity	NPD7228	Approved
0.6645	Remote Similarity	NPD7458	Discontinued
0.6644	Remote Similarity	NPD6353	Approved
0.6643	Remote Similarity	NPD4625	Phase 3
0.664	Remote Similarity	NPD7639	Approved
0.664	Remote Similarity	NPD7640	Approved
0.664	Remote Similarity	NPD7798	Approved
0.6623	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD6190	Approved
0.6622	Remote Similarity	NPD2438	Suspended
0.6614	Remote Similarity	NPD1929	Approved
0.6614	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6614	Remote Similarity	NPD1930	Approved
0.6606	Remote Similarity	NPD5844	Phase 1
0.6606	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6605	Remote Similarity	NPD7229	Phase 3
0.6605	Remote Similarity	NPD6232	Discontinued
0.6601	Remote Similarity	NPD2532	Approved
0.6601	Remote Similarity	NPD2533	Approved
0.6601	Remote Similarity	NPD2534	Approved
0.66	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6594	Remote Similarity	NPD4136	Approved
0.6594	Remote Similarity	NPD4135	Approved
0.6594	Remote Similarity	NPD4106	Approved
0.6593	Remote Similarity	NPD7325	Clinical (unspecified phase)
0.6588	Remote Similarity	NPD8150	Discontinued
0.6588	Remote Similarity	NPD8434	Phase 2
0.6587	Remote Similarity	NPD8368	Discontinued
0.6585	Remote Similarity	NPD1693	Approved
0.6583	Remote Similarity	NPD800	Approved
0.6579	Remote Similarity	NPD6666	Approved
0.6579	Remote Similarity	NPD6667	Approved
0.6577	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6577	Remote Similarity	NPD7266	Discontinued
0.6575	Remote Similarity	NPD6355	Discontinued
0.6569	Remote Similarity	NPD5585	Approved
0.6562	Remote Similarity	NPD164	Approved
0.6561	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.656	Remote Similarity	NPD7638	Approved
0.6554	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6549	Remote Similarity	NPD4624	Approved
0.6547	Remote Similarity	NPD1611	Approved
0.6547	Remote Similarity	NPD1201	Approved
0.6532	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD4097	Suspended
0.6525	Remote Similarity	NPD5734	Clinical (unspecified phase)
0.6525	Remote Similarity	NPD8651	Approved
0.6522	Remote Similarity	NPD4199	Phase 3
0.6512	Remote Similarity	NPD8361	Approved
0.6512	Remote Similarity	NPD8360	Approved
0.651	Remote Similarity	NPD2531	Phase 2
0.651	Remote Similarity	NPD7137	Phase 2
0.6509	Remote Similarity	NPD8313	Approved
0.6509	Remote Similarity	NPD8312	Approved
0.6508	Remote Similarity	NPD3020	Approved
0.6507	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6507	Remote Similarity	NPD3620	Phase 2
0.6504	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6503	Remote Similarity	NPD2861	Phase 2
0.65	Remote Similarity	NPD1608	Approved
0.6496	Remote Similarity	NPD2227	Clinical (unspecified phase)
0.6493	Remote Similarity	NPD7159	Clinical (unspecified phase)
0.6491	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD41	Approved
0.6486	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD5886	Approved
0.6483	Remote Similarity	NPD6798	Discontinued
0.6483	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.648	Remote Similarity	NPD1566	Phase 3

Structure

NPC77691 OpenBabel07101718312D 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 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 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 1 1 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	46230127
ChEMBL	CHEMBL592223
ZINC

Physicochemical Properties

Molecular Weight:	418.24
ALogP:	-0.1207
MLogP:	3.44
XLogP:	4.313
# Rotatable Bonds:	14
Polar Surface Area:	104.06
# H-Bond Aceptor:	6
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	30

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