NPASS Natural Product

Natural Product: NPC68339

Natural Product ID:	NPC68339
Common Name:	Calicoferol B
IUPAC Name:	(1R,2S,3aS,4S,5R,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-2,5-diol
Synonyms:
Molecular Formula:	C27H44O3
Standard InCHIKey:	XXLLTYLTCDARFZ-OHSNSYSLSA-N
Standard InCHI:	InChI=1S/C27H44O3/c1-17(2)7-6-8-19(4)26-25(30)16-23-22(24(29)13-14-27(23,26)5)12-10-20-15-21(28)11-9-18(20)3/h9,11,15,17,19,22-26,28-30H,6-8,10,12-14,16H2,1-5H3/t19-,22+,23+,24-,25+,26+,27+/m1/s1
Canonical SMILES:	CC(CCC[C@H]([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H]([C@H]2CCc1cc(O)ccc1C)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
NPO32924	gorgonian astrogorgia sp.	Species	NA	NA		China		PMID[21982797]

Biological Activity

Activity Type	# Activity
IC50	16
LD50	1

Activity Type	# Activity
Individual Protein	16
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1656	Individual Protein	Protein kinase N1	Homo sapiens	IC50	>	100000	nM	18053715
NPT831	Individual Protein	Serine/threonine-protein kinase PLK1	Homo sapiens	IC50	>	100000	nM	18053715
NPT1660	Individual Protein	NUAK family SNF1-like kinase 1	Homo sapiens	IC50	>	100000	nM	24079846
NPT1436	Individual Protein	Focal adhesion kinase 1	Homo sapiens	IC50	>	100000	nM	16562847
NPT140	Organism	Artemia	Artemia	LD50	=	2.3	ppm	16279794
NPT1478	Individual Protein	Vascular endothelial growth factor receptor 2	Homo sapiens	IC50	>	100000	nM	19919060
NPT1438	Individual Protein	Insulin-like growth factor I receptor	Homo sapiens	IC50	>	100000	nM	PubChem BioAssay data set
NPT1265	Individual Protein	Serine/threonine-protein kinase PIM1	Homo sapiens	IC50	>	100000	nM	10.1021/np50124a024
NPT728	Individual Protein	Serine/threonine-protein kinase AKT	Homo sapiens	IC50	>	100000	nM	23755851
NPT1337	Individual Protein	Hepatocyte growth factor receptor	Homo sapiens	IC50	>	100000	nM	26052978
NPT491	Individual Protein	Dual specificity mitogen-activated protein kinase kinase 1	Homo sapiens	IC50	>	100000	nM	11858748
NPT1657	Individual Protein	Serine/threonine-protein kinase NEK6	Homo sapiens	IC50	>	100000	nM	10560729
NPT1661	Individual Protein	ALK tyrosine kinase receptor	Homo sapiens	IC50	>	100000	nM	18507474
NPT1658	Individual Protein	Serine/threonine-protein kinase NEK2	Homo sapiens	IC50	>	100000	nM	19132934
NPT36	Individual Protein	Tyrosine-protein kinase SRC	Homo sapiens	IC50	>	100000	nM	16724838
NPT1433	Individual Protein	Serine/threonine-protein kinase Aurora-B	Homo sapiens	IC50	>	100000	nM	14695808
NPT1659	Individual Protein	Tyrosine-protein kinase receptor UFO	Homo sapiens	IC50	>	100000	nM	DrugMatrix in vitro pharmacology data

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 NPC68339 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	209
0.1-0.2	1030
0.2-0.3	1804
0.3-0.4	4432
0.4-0.5	7837
0.5-0.6	8236
0.6-0.7	5997
0.7-0.8	1219
0.8-0.85	88
0.85-0.9	26
0.9-0.95	4
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
0.9643	High Similarity	NPC474387
0.9643	High Similarity	NPC257540
0.9643	High Similarity	NPC247858
0.9643	High Similarity	NPC474358
0.9643	High Similarity	NPC154511
0.9643	High Similarity	NPC137496
0.9565	High Similarity	NPC328504
0.9304	High Similarity	NPC48342
0.9304	High Similarity	NPC164649
0.9153	High Similarity	NPC77569
0.9153	High Similarity	NPC142198
0.8992	High Similarity	NPC475166
0.8947	High Similarity	NPC228425
0.8934	High Similarity	NPC269598
0.8814	High Similarity	NPC469609
0.8814	High Similarity	NPC471671
0.876	High Similarity	NPC321402
0.8739	High Similarity	NPC469644
0.8729	High Similarity	NPC477136
0.8729	High Similarity	NPC172219
0.8729	High Similarity	NPC304510
0.8718	High Similarity	NPC147179
0.8696	High Similarity	NPC322753
0.8667	High Similarity	NPC99734
0.8655	High Similarity	NPC154030
0.8644	High Similarity	NPC308311
0.8644	High Similarity	NPC219112
0.8644	High Similarity	NPC308828
0.8644	High Similarity	NPC38893
0.8644	High Similarity	NPC477137
0.8632	High Similarity	NPC268160
0.8583	High Similarity	NPC31296
0.8583	High Similarity	NPC258366
0.8583	High Similarity	NPC473974
0.8583	High Similarity	NPC79933
0.8559	High Similarity	NPC192948
0.8559	High Similarity	NPC35797
0.8487	Intermediate Similarity	NPC469663
0.8487	Intermediate Similarity	NPC92
0.8455	Intermediate Similarity	NPC471794
0.8448	Intermediate Similarity	NPC13482
0.8425	Intermediate Similarity	NPC288290
0.8413	Intermediate Similarity	NPC262936
0.8413	Intermediate Similarity	NPC30491
0.8403	Intermediate Similarity	NPC469719
0.8361	Intermediate Similarity	NPC260832
0.8361	Intermediate Similarity	NPC135467
0.8333	Intermediate Similarity	NPC141001
0.8333	Intermediate Similarity	NPC472862
0.8306	Intermediate Similarity	NPC297057
0.8305	Intermediate Similarity	NPC250323
0.8305	Intermediate Similarity	NPC473521
0.8291	Intermediate Similarity	NPC132720
0.8291	Intermediate Similarity	NPC141782
0.8279	Intermediate Similarity	NPC151197
0.8276	Intermediate Similarity	NPC306295
0.8276	Intermediate Similarity	NPC11554
0.8268	Intermediate Similarity	NPC471077
0.8254	Intermediate Similarity	NPC124030
0.8254	Intermediate Similarity	NPC87985
0.825	Intermediate Similarity	NPC474486
0.8246	Intermediate Similarity	NPC254965
0.8246	Intermediate Similarity	NPC327811
0.822	Intermediate Similarity	NPC151537
0.822	Intermediate Similarity	NPC176279
0.822	Intermediate Similarity	NPC260323
0.8211	Intermediate Similarity	NPC190501
0.8211	Intermediate Similarity	NPC318552
0.819	Intermediate Similarity	NPC151477
0.819	Intermediate Similarity	NPC320439
0.8182	Intermediate Similarity	NPC471668
0.8174	Intermediate Similarity	NPC471350
0.8174	Intermediate Similarity	NPC99557
0.8174	Intermediate Similarity	NPC219286
0.8167	Intermediate Similarity	NPC195922
0.8167	Intermediate Similarity	NPC107240
0.8167	Intermediate Similarity	NPC120280
0.8167	Intermediate Similarity	NPC12656
0.8167	Intermediate Similarity	NPC471534
0.816	Intermediate Similarity	NPC71094
0.8151	Intermediate Similarity	NPC62867
0.8151	Intermediate Similarity	NPC177962
0.8142	Intermediate Similarity	NPC294741
0.8142	Intermediate Similarity	NPC211885
0.813	Intermediate Similarity	NPC323074
0.812	Intermediate Similarity	NPC64586
0.812	Intermediate Similarity	NPC149455
0.812	Intermediate Similarity	NPC472982
0.812	Intermediate Similarity	NPC262365
0.812	Intermediate Similarity	NPC64642
0.8103	Intermediate Similarity	NPC310456
0.8092	Intermediate Similarity	NPC85595
0.8092	Intermediate Similarity	NPC321502
0.8087	Intermediate Similarity	NPC323810
0.8083	Intermediate Similarity	NPC123175
0.8083	Intermediate Similarity	NPC176730
0.8074	Intermediate Similarity	NPC221134
0.8067	Intermediate Similarity	NPC95716
0.8067	Intermediate Similarity	NPC470770
0.8067	Intermediate Similarity	NPC266937
0.8067	Intermediate Similarity	NPC77772
0.8065	Intermediate Similarity	NPC318581
0.8065	Intermediate Similarity	NPC477037
0.8065	Intermediate Similarity	NPC325544
0.8053	Intermediate Similarity	NPC216468
0.8053	Intermediate Similarity	NPC92730
0.8053	Intermediate Similarity	NPC78119
0.8053	Intermediate Similarity	NPC51333
0.8053	Intermediate Similarity	NPC132078
0.8051	Intermediate Similarity	NPC58865
0.8049	Intermediate Similarity	NPC206
0.8047	Intermediate Similarity	NPC325294
0.8047	Intermediate Similarity	NPC321822
0.8036	Intermediate Similarity	NPC202986
0.8034	Intermediate Similarity	NPC61033
0.8034	Intermediate Similarity	NPC305603
0.8031	Intermediate Similarity	NPC181334
0.8017	Intermediate Similarity	NPC117115
0.8017	Intermediate Similarity	NPC473137
0.8016	Intermediate Similarity	NPC120172
0.8016	Intermediate Similarity	NPC152946
0.8016	Intermediate Similarity	NPC478058
0.8015	Intermediate Similarity	NPC238168
0.8015	Intermediate Similarity	NPC237424
0.8	Intermediate Similarity	NPC46940
0.7985	Intermediate Similarity	NPC476699
0.7984	Intermediate Similarity	NPC126002
0.7984	Intermediate Similarity	NPC108164
0.7984	Intermediate Similarity	NPC476536
0.7984	Intermediate Similarity	NPC93071
0.7983	Intermediate Similarity	NPC44732
0.7982	Intermediate Similarity	NPC225506
0.7982	Intermediate Similarity	NPC213730
0.7971	Intermediate Similarity	NPC477207
0.797	Intermediate Similarity	NPC11266
0.7969	Intermediate Similarity	NPC76119
0.7969	Intermediate Similarity	NPC4286
0.7967	Intermediate Similarity	NPC476266
0.7967	Intermediate Similarity	NPC16030
0.7965	Intermediate Similarity	NPC225464
0.7965	Intermediate Similarity	NPC474073
0.7953	Intermediate Similarity	NPC198014
0.7953	Intermediate Similarity	NPC53567
0.7953	Intermediate Similarity	NPC471187
0.7949	Intermediate Similarity	NPC155072
0.7949	Intermediate Similarity	NPC21594
0.7946	Intermediate Similarity	NPC313650
0.7941	Intermediate Similarity	NPC164743
0.7937	Intermediate Similarity	NPC253627
0.7934	Intermediate Similarity	NPC471485
0.7934	Intermediate Similarity	NPC263753
0.7934	Intermediate Similarity	NPC715
0.7934	Intermediate Similarity	NPC319803
0.7931	Intermediate Similarity	NPC475225
0.792	Intermediate Similarity	NPC223451
0.792	Intermediate Similarity	NPC475245
0.7917	Intermediate Similarity	NPC225679
0.7917	Intermediate Similarity	NPC4493
0.7917	Intermediate Similarity	NPC165770
0.7917	Intermediate Similarity	NPC308689
0.7917	Intermediate Similarity	NPC469912
0.7917	Intermediate Similarity	NPC476632
0.7913	Intermediate Similarity	NPC40258
0.7913	Intermediate Similarity	NPC91461
0.7913	Intermediate Similarity	NPC7686
0.7913	Intermediate Similarity	NPC101025
0.7913	Intermediate Similarity	NPC471578
0.7913	Intermediate Similarity	NPC252105
0.7907	Intermediate Similarity	NPC100414
0.7907	Intermediate Similarity	NPC145659
0.7907	Intermediate Similarity	NPC9292
0.7907	Intermediate Similarity	NPC43000
0.7903	Intermediate Similarity	NPC48781
0.7903	Intermediate Similarity	NPC9592
0.7899	Intermediate Similarity	NPC55617
0.7899	Intermediate Similarity	NPC62258
0.7895	Intermediate Similarity	NPC128723
0.7895	Intermediate Similarity	NPC122005
0.7895	Intermediate Similarity	NPC252821
0.7891	Intermediate Similarity	NPC97578
0.7886	Intermediate Similarity	NPC33900
0.7881	Intermediate Similarity	NPC27252
0.7881	Intermediate Similarity	NPC472980
0.7881	Intermediate Similarity	NPC472979
0.7879	Intermediate Similarity	NPC312341
0.7879	Intermediate Similarity	NPC476847
0.7876	Intermediate Similarity	NPC473388
0.7876	Intermediate Similarity	NPC132271
0.7876	Intermediate Similarity	NPC216520
0.7876	Intermediate Similarity	NPC292730
0.7876	Intermediate Similarity	NPC82664
0.7874	Intermediate Similarity	NPC11250
0.7874	Intermediate Similarity	NPC121168
0.7863	Intermediate Similarity	NPC154899
0.7863	Intermediate Similarity	NPC233396
0.7863	Intermediate Similarity	NPC243601
0.7863	Intermediate Similarity	NPC30174
0.7863	Intermediate Similarity	NPC138942
0.7863	Intermediate Similarity	NPC471133
0.7857	Intermediate Similarity	NPC32322

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC68339 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	222
0.1-0.2	870
0.2-0.3	1236
0.3-0.4	2639
0.4-0.5	2232
0.5-0.6	1361
0.6-0.7	501
0.7-0.8	83
0.8-0.85	11
0.85-0.9	4
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9304	High Similarity	NPD3091	Approved
0.9153	High Similarity	NPD3092	Approved
0.8852	High Similarity	NPD3094	Phase 2
0.8824	High Similarity	NPD3095	Discontinued
0.8667	High Similarity	NPD4059	Approved
0.856	High Similarity	NPD5736	Approved
0.8295	Intermediate Similarity	NPD6663	Approved
0.8211	Intermediate Similarity	NPD3019	Approved
0.8211	Intermediate Similarity	NPD2932	Approved
0.8168	Intermediate Similarity	NPD5735	Approved
0.812	Intermediate Similarity	NPD7743	Approved
0.812	Intermediate Similarity	NPD7742	Approved
0.8095	Intermediate Similarity	NPD5327	Phase 3
0.8092	Intermediate Similarity	NPD3620	Phase 2
0.8092	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.8053	Intermediate Similarity	NPD3020	Approved
0.8047	Intermediate Similarity	NPD4624	Approved
0.797	Intermediate Similarity	NPD6353	Approved
0.7955	Intermediate Similarity	NPD4140	Approved
0.7857	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.7851	Intermediate Similarity	NPD7635	Approved
0.7788	Intermediate Similarity	NPD2859	Approved
0.7788	Intermediate Similarity	NPD2860	Approved
0.777	Intermediate Similarity	NPD7910	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD3022	Approved
0.775	Intermediate Similarity	NPD3021	Approved
0.7737	Intermediate Similarity	NPD5763	Approved
0.7737	Intermediate Similarity	NPD5762	Approved
0.771	Intermediate Similarity	NPD2861	Phase 2
0.7699	Intermediate Similarity	NPD2933	Approved
0.7699	Intermediate Similarity	NPD2934	Approved
0.7672	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7656	Intermediate Similarity	NPD5351	Clinical (unspecified phase)
0.7656	Intermediate Similarity	NPD5350	Clinical (unspecified phase)
0.7632	Intermediate Similarity	NPD1809	Phase 2
0.7626	Intermediate Similarity	NPD3638	Discontinued
0.7619	Intermediate Similarity	NPD7741	Discontinued
0.7603	Intermediate Similarity	NPD4750	Phase 3
0.7578	Intermediate Similarity	NPD3026	Approved
0.7578	Intermediate Similarity	NPD3023	Approved
0.7565	Intermediate Similarity	NPD288	Approved
0.7559	Intermediate Similarity	NPD3024	Approved
0.7559	Intermediate Similarity	NPD3025	Approved
0.7538	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1751	Approved
0.75	Intermediate Similarity	NPD7159	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.748	Intermediate Similarity	NPD6124	Clinical (unspecified phase)
0.7478	Intermediate Similarity	NPD844	Approved
0.7458	Intermediate Similarity	NPD846	Approved
0.7458	Intermediate Similarity	NPD940	Approved
0.7456	Intermediate Similarity	NPD845	Approved
0.7438	Intermediate Similarity	NPD2342	Discontinued
0.7422	Intermediate Similarity	NPD4093	Discontinued
0.7373	Intermediate Similarity	NPD1242	Phase 1
0.7364	Intermediate Similarity	NPD5238	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD1792	Phase 2
0.7293	Intermediate Similarity	NPD4339	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD5700	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD3657	Discovery
0.7241	Intermediate Similarity	NPD3645	Discontinued
0.7239	Intermediate Similarity	NPD2195	Approved
0.7239	Intermediate Similarity	NPD2194	Approved
0.7222	Intermediate Similarity	NPD2228	Approved
0.7222	Intermediate Similarity	NPD2229	Approved
0.7222	Intermediate Similarity	NPD2234	Approved
0.7218	Intermediate Similarity	NPD6696	Suspended
0.7194	Intermediate Similarity	NPD4097	Suspended
0.7192	Intermediate Similarity	NPD6273	Approved
0.7185	Intermediate Similarity	NPD3636	Approved
0.7185	Intermediate Similarity	NPD3637	Approved
0.7185	Intermediate Similarity	NPD3635	Approved
0.7174	Intermediate Similarity	NPD2238	Phase 2
0.7174	Intermediate Similarity	NPD4060	Phase 1
0.7153	Intermediate Similarity	NPD8131	Suspended
0.7143	Intermediate Similarity	NPD4659	Approved
0.7143	Intermediate Similarity	NPD5699	Approved
0.7132	Intermediate Similarity	NPD2605	Approved
0.7132	Intermediate Similarity	NPD2606	Approved
0.7109	Intermediate Similarity	NPD7157	Approved
0.7099	Intermediate Similarity	NPD4626	Approved
0.7099	Intermediate Similarity	NPD4589	Approved
0.7099	Intermediate Similarity	NPD2286	Discontinued
0.708	Intermediate Similarity	NPD5156	Approved
0.708	Intermediate Similarity	NPD3027	Phase 3
0.708	Intermediate Similarity	NPD5155	Approved
0.7073	Intermediate Similarity	NPD1445	Approved
0.7073	Intermediate Similarity	NPD1444	Approved
0.7071	Intermediate Similarity	NPD2157	Approved
0.7054	Intermediate Similarity	NPD111	Approved
0.7054	Intermediate Similarity	NPD7325	Clinical (unspecified phase)
0.704	Intermediate Similarity	NPD9380	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD4104	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD4103	Phase 2
0.7029	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD3595	Approved
0.7007	Intermediate Similarity	NPD3594	Approved
0.7007	Intermediate Similarity	NPD4908	Phase 1
0.7007	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD4726	Approved
0.6993	Remote Similarity	NPD4721	Approved
0.6993	Remote Similarity	NPD4725	Approved
0.6992	Remote Similarity	NPD1610	Phase 2
0.6992	Remote Similarity	NPD1201	Approved
0.6978	Remote Similarity	NPD6405	Approved
0.6978	Remote Similarity	NPD6407	Approved
0.6978	Remote Similarity	NPD8032	Phase 2
0.6977	Remote Similarity	NPD6671	Approved
0.6963	Remote Similarity	NPD8651	Approved
0.6957	Remote Similarity	NPD4625	Phase 3
0.6953	Remote Similarity	NPD5283	Phase 1
0.6953	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD2226	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD5303	Approved
0.6947	Remote Similarity	NPD5304	Approved
0.694	Remote Similarity	NPD2232	Approved
0.694	Remote Similarity	NPD2233	Approved
0.694	Remote Similarity	NPD2561	Approved
0.694	Remote Similarity	NPD2230	Approved
0.694	Remote Similarity	NPD2562	Approved
0.6897	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD1357	Approved
0.6894	Remote Similarity	NPD5691	Approved
0.6875	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.687	Remote Similarity	NPD856	Approved
0.687	Remote Similarity	NPD16	Approved
0.6849	Remote Similarity	NPD8166	Discontinued
0.6849	Remote Similarity	NPD3892	Phase 2
0.6842	Remote Similarity	NPD9381	Approved
0.6842	Remote Similarity	NPD9384	Approved
0.6838	Remote Similarity	NPD1283	Approved
0.6831	Remote Similarity	NPD6653	Approved
0.6825	Remote Similarity	NPD2684	Approved
0.6824	Remote Similarity	NPD7041	Phase 2
0.6824	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD7330	Discontinued
0.6815	Remote Similarity	NPD8127	Discontinued
0.6803	Remote Similarity	NPD3028	Approved
0.6797	Remote Similarity	NPD228	Approved
0.6788	Remote Similarity	NPD1470	Approved
0.6788	Remote Similarity	NPD1131	Approved
0.6788	Remote Similarity	NPD1135	Approved
0.6788	Remote Similarity	NPD1129	Approved
0.6788	Remote Similarity	NPD1134	Approved
0.6788	Remote Similarity	NPD1133	Approved
0.6769	Remote Similarity	NPD1793	Approved
0.6769	Remote Similarity	NPD497	Approved
0.6769	Remote Similarity	NPD9618	Approved
0.6769	Remote Similarity	NPD1791	Approved
0.6769	Remote Similarity	NPD1476	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD9614	Approved
0.6769	Remote Similarity	NPD2629	Approved
0.6767	Remote Similarity	NPD4235	Clinical (unspecified phase)
0.6767	Remote Similarity	NPD1651	Approved
0.6765	Remote Similarity	NPD9622	Approved
0.6765	Remote Similarity	NPD1669	Approved
0.6765	Remote Similarity	NPD4749	Approved
0.6761	Remote Similarity	NPD6355	Discontinued
0.6759	Remote Similarity	NPD6005	Phase 3
0.6759	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD6002	Phase 3
0.6759	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD6004	Phase 3
0.6744	Remote Similarity	NPD7843	Approved
0.6742	Remote Similarity	NPD318	Approved
0.6742	Remote Similarity	NPD317	Approved
0.6739	Remote Similarity	NPD6584	Phase 3
0.6731	Remote Similarity	NPD7831	Phase 2
0.6731	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD7833	Phase 2
0.6716	Remote Similarity	NPD2667	Approved
0.6716	Remote Similarity	NPD2668	Approved
0.6715	Remote Similarity	NPD1876	Approved
0.6713	Remote Similarity	NPD2568	Approved
0.6713	Remote Similarity	NPD5314	Approved
0.6712	Remote Similarity	NPD7037	Approved
0.6694	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD5765	Approved
0.6692	Remote Similarity	NPD1548	Phase 1
0.6692	Remote Similarity	NPD498	Approved
0.6692	Remote Similarity	NPD495	Approved
0.6692	Remote Similarity	NPD496	Approved
0.6691	Remote Similarity	NPD2235	Phase 2
0.6691	Remote Similarity	NPD2231	Phase 2
0.669	Remote Similarity	NPD3062	Approved
0.669	Remote Similarity	NPD3059	Approved
0.669	Remote Similarity	NPD6100	Approved
0.669	Remote Similarity	NPD1613	Approved
0.669	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.669	Remote Similarity	NPD3061	Approved
0.669	Remote Similarity	NPD6099	Approved
0.6688	Remote Similarity	NPD5714	Approved
0.6667	Remote Similarity	NPD4230	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3552	Approved
0.6667	Remote Similarity	NPD7028	Phase 2
0.6667	Remote Similarity	NPD3554	Approved
0.6667	Remote Similarity	NPD7340	Approved
0.6667	Remote Similarity	NPD3555	Approved
0.6667	Remote Similarity	NPD2028	Clinical (unspecified phase)

Structure

NPC68339 OpenBabel07101718242D 30 32 0 0 1 0 0 0 0 0999 V2000 4.9648 -1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3249 0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6776 0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0303 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 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 -6.0622 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 -0.8660 -1.5000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6557 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 0.4612 0.0000 C 0 0 2 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 -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 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3364 1.5827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 2.4487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 27 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 23 1 0 0 0 0 16 25 1 0 0 0 0 18 20 1 0 0 0 0 19 4 1 6 0 0 0 19 26 1 0 0 0 0 21 28 1 0 0 0 0 22 12 1 1 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 27 1 6 0 0 0 24 29 1 1 0 0 0 25 26 1 0 0 0 0 25 30 1 6 0 0 0 26 27 1 6 0 0 0 27 5 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10047545
ChEMBL	CHEMBL464351
ZINC

Physicochemical Properties

Molecular Weight:	416.33
ALogP:	0.3353
MLogP:	4.1
XLogP:	8.111
# Rotatable Bonds:	16
Polar Surface Area:	60.69
# H-Bond Aceptor:	2
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	30

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