NPASS Natural Product

Natural Product: NPC130136

Natural Product ID:	NPC130136
Common Name:	Lagascatriol
IUPAC Name:	(1R)-1-[(2R,4R,4aS,4bS,10aS)-4-hydroxy-2,4a,8,8-tetramethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol
Synonyms:	Lagascatriol
Molecular Formula:	C20H34O3
Standard InCHIKey:	KZDCDGQWLAGDOY-FUALLXEGSA-N
Standard InCHI:	InChI=1S/C20H34O3/c1-18(2)9-5-6-15-14(18)8-7-13-10-19(3,17(23)12-21)11-16(22)20(13,15)4/h8,13,15-17,21-23H,5-7,9-12H2,1-4H3/t13-,15-,16+,17-,19+,20-/m0/s1
Canonical SMILES:	OC[C@@H]([C@@]1(C)C[C@@H](O)[C@]2([C@H](C1)CC=C1[C@@H]2CCCC1(C)C)C)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
NPO22074	Sideritis sp.	Species	Lamiaceae	Eukaryota				PMID[23046382]
NPO12892	Sideritis spp.	Species	Lamiaceae	Eukaryota				PMID[23675610]

Biological Activity

Activity Type	# Activity
Others	38

Activity Type	# Activity
Cell Line	8
Others	30

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	23.9	IU	21401198
NPT2	Others	Unspecified		Activity	<	10	%	23046341
NPT2	Others	Unspecified		Activity	=	90	%	23046341
NPT2	Others	Unspecified		Activity	=	24.2	IU	10.6019/CHEMBL1201861
NPT2	Others	Unspecified		Activity	=	0.6	nmol	PubChem BioAssay data set
NPT2	Others	Unspecified		Activity	=	0.57	nmol	PubChem BioAssay data set
NPT2	Others	Unspecified		Activity	=	27.6	nmol	PubChem BioAssay data set
NPT2	Others	Unspecified		Activity	=	30	nmol	PubChem BioAssay data set
NPT2	Others	Unspecified		Activity	=	20.6	nmol/min	10377231
NPT2	Others	Unspecified		Activity	=	27.1	nmol/min	10.1016/S0960-894X(01)80759-9
NPT681	Cell Line	PC-12	Rattus norvegicus	Activity	=	0.98	nM	12398547
NPT681	Cell Line	PC-12	Rattus norvegicus	Activity	=	0.9	nM	12398547
NPT2	Others	Unspecified		Activity	=	1.17	nM	12444675
NPT2	Others	Unspecified		Activity	=	1.22	nM	12444675
NPT681	Cell Line	PC-12	Rattus norvegicus	Activity	=	1.5	nM	12444675
NPT681	Cell Line	PC-12	Rattus norvegicus	Activity	=	1.4	nM	15387656
NPT2	Others	Unspecified		Activity	=	1.05	nM	15387656
NPT2	Others	Unspecified		Activity	=	1.02	nM	9748375
NPT2	Others	Unspecified		Activity	=	23.9	IU	21035332
NPT2	Others	Unspecified		Ratio	=	3.8		20439614
NPT2	Others	Unspecified		Activity	=	7.1	nmol	20439614
NPT2	Others	Unspecified		Activity	=	7	nmol	20439614
NPT2	Others	Unspecified		Activity	=	22.8	nmol/min	10.6019/CHEMBL1201861
NPT681	Cell Line	PC-12	Rattus norvegicus	Activity	=	187.7	nM	1517739
NPT681	Cell Line	PC-12	Rattus norvegicus	Activity	=	202.5	nM	1517739
NPT2	Others	Unspecified		Activity	=	208.5	nM	1517739
NPT2	Others	Unspecified		Activity	=	222.5	nM	1517739
NPT681	Cell Line	PC-12	Rattus norvegicus	Activity	=	51.4	nM	1517739
NPT681	Cell Line	PC-12	Rattus norvegicus	Activity	=	63.5	nM	1517739
NPT2	Others	Unspecified		Activity	=	98.1	nM	1517739
NPT2	Others	Unspecified		Activity	=	102.1	nM	1517739
NPT2	Others	Unspecified		Activity	=	76.9	nmol/min	24332631
NPT2	Others	Unspecified		Activity	=	28.6	pmol/hr	24332631
NPT2	Others	Unspecified		Activity	=	85.2	nmol/min	21634415
NPT2	Others	Unspecified		Activity	=	32.6	pmol/hr	17883259
NPT2	Others	Unspecified		Ratio	=	4.2		12643908
NPT2	Others	Unspecified		Activity	=	15.8	nmol/min	12643908
NPT2	Others	Unspecified		Activity	=	22.8	IU	24128115

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 NPC130136 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	97
0.1-0.2	872
0.2-0.3	3389
0.3-0.4	9635
0.4-0.5	7611
0.5-0.6	3915
0.6-0.7	3704
0.7-0.8	1392
0.8-0.85	193
0.85-0.9	75
0.9-0.95	6
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9333	High Similarity	NPC287749
0.9189	High Similarity	NPC471798
0.9178	High Similarity	NPC66566
0.9178	High Similarity	NPC477923
0.9054	High Similarity	NPC274079
0.9054	High Similarity	NPC477925
0.8961	High Similarity	NPC476646
0.8933	High Similarity	NPC477924
0.8919	High Similarity	NPC291503
0.8904	High Similarity	NPC182717
0.8875	High Similarity	NPC237344
0.8831	High Similarity	NPC236112
0.8831	High Similarity	NPC96362
0.8816	High Similarity	NPC300499
0.88	High Similarity	NPC106432
0.8784	High Similarity	NPC477138
0.8784	High Similarity	NPC91858
0.8784	High Similarity	NPC100334
0.8784	High Similarity	NPC243342
0.8767	High Similarity	NPC242001
0.8767	High Similarity	NPC167706
0.8765	High Similarity	NPC189777
0.8734	High Similarity	NPC253402
0.8734	High Similarity	NPC159168
0.8718	High Similarity	NPC242350
0.8718	High Similarity	NPC474531
0.8701	High Similarity	NPC472463
0.8684	High Similarity	NPC90979
0.8684	High Similarity	NPC40394
0.8684	High Similarity	NPC157996
0.8684	High Similarity	NPC472805
0.8684	High Similarity	NPC101475
0.8684	High Similarity	NPC34177
0.8684	High Similarity	NPC91594
0.8667	High Similarity	NPC32832
0.8659	High Similarity	NPC133588
0.8649	High Similarity	NPC471799
0.8642	High Similarity	NPC94462
0.863	High Similarity	NPC92801
0.863	High Similarity	NPC145498
0.8625	High Similarity	NPC238992
0.8625	High Similarity	NPC124172
0.8608	High Similarity	NPC30166
0.8608	High Similarity	NPC248886
0.8608	High Similarity	NPC47763
0.859	High Similarity	NPC13554
0.8571	High Similarity	NPC98386
0.8571	High Similarity	NPC83351
0.8571	High Similarity	NPC196753
0.8571	High Similarity	NPC6978
0.8571	High Similarity	NPC244385
0.8571	High Similarity	NPC474989
0.8571	High Similarity	NPC22955
0.8571	High Similarity	NPC470396
0.8571	High Similarity	NPC158662
0.8571	High Similarity	NPC99168
0.8571	High Similarity	NPC138621
0.8571	High Similarity	NPC253807
0.8571	High Similarity	NPC167037
0.8571	High Similarity	NPC87604
0.8571	High Similarity	NPC230295
0.8571	High Similarity	NPC167891
0.8554	High Similarity	NPC259875
0.8554	High Similarity	NPC105495
0.8554	High Similarity	NPC187785
0.8554	High Similarity	NPC470361
0.8553	High Similarity	NPC265328
0.8553	High Similarity	NPC120098
0.8553	High Similarity	NPC290598
0.8553	High Similarity	NPC30590
0.8553	High Similarity	NPC27765
0.8553	High Similarity	NPC122418
0.8553	High Similarity	NPC253190
0.8553	High Similarity	NPC189883
0.8533	High Similarity	NPC306727
0.8533	High Similarity	NPC471797
0.8514	High Similarity	NPC110799
0.8514	High Similarity	NPC164022
0.85	High Similarity	NPC477818
0.85	High Similarity	NPC207013
0.85	High Similarity	NPC110778
0.8481	Intermediate Similarity	NPC470383
0.8481	Intermediate Similarity	NPC249423
0.8472	Intermediate Similarity	NPC197805
0.8462	Intermediate Similarity	NPC1319
0.8462	Intermediate Similarity	NPC291379
0.8462	Intermediate Similarity	NPC80530
0.8462	Intermediate Similarity	NPC273410
0.8462	Intermediate Similarity	NPC53744
0.8462	Intermediate Similarity	NPC328714
0.8452	Intermediate Similarity	NPC3345
0.8452	Intermediate Similarity	NPC329596
0.8452	Intermediate Similarity	NPC80561
0.8452	Intermediate Similarity	NPC204188
0.8452	Intermediate Similarity	NPC11216
0.8452	Intermediate Similarity	NPC291484
0.8442	Intermediate Similarity	NPC470758
0.8442	Intermediate Similarity	NPC214570
0.8442	Intermediate Similarity	NPC470711
0.8434	Intermediate Similarity	NPC474668
0.8421	Intermediate Similarity	NPC34700
0.8421	Intermediate Similarity	NPC141071
0.8421	Intermediate Similarity	NPC257347
0.8421	Intermediate Similarity	NPC471723
0.8421	Intermediate Similarity	NPC138374
0.8415	Intermediate Similarity	NPC269058
0.8415	Intermediate Similarity	NPC24277
0.8415	Intermediate Similarity	NPC71520
0.84	Intermediate Similarity	NPC95165
0.84	Intermediate Similarity	NPC474140
0.84	Intermediate Similarity	NPC68443
0.8395	Intermediate Similarity	NPC209802
0.8378	Intermediate Similarity	NPC34834
0.8375	Intermediate Similarity	NPC470614
0.8375	Intermediate Similarity	NPC1272
0.8356	Intermediate Similarity	NPC208999
0.8354	Intermediate Similarity	NPC26117
0.8354	Intermediate Similarity	NPC236237
0.8354	Intermediate Similarity	NPC295131
0.8354	Intermediate Similarity	NPC102253
0.8354	Intermediate Similarity	NPC322313
0.8353	Intermediate Similarity	NPC41554
0.8353	Intermediate Similarity	NPC210268
0.8353	Intermediate Similarity	NPC97404
0.8333	Intermediate Similarity	NPC148977
0.8333	Intermediate Similarity	NPC476039
0.8333	Intermediate Similarity	NPC275910
0.8333	Intermediate Similarity	NPC285761
0.8333	Intermediate Similarity	NPC222366
0.8333	Intermediate Similarity	NPC286669
0.8333	Intermediate Similarity	NPC72507
0.8313	Intermediate Similarity	NPC186145
0.8313	Intermediate Similarity	NPC470620
0.8313	Intermediate Similarity	NPC474657
0.8312	Intermediate Similarity	NPC237460
0.8312	Intermediate Similarity	NPC63958
0.8312	Intermediate Similarity	NPC129165
0.8312	Intermediate Similarity	NPC321016
0.8312	Intermediate Similarity	NPC106364
0.8312	Intermediate Similarity	NPC107059
0.8312	Intermediate Similarity	NPC240604
0.8312	Intermediate Similarity	NPC73875
0.8312	Intermediate Similarity	NPC202642
0.8312	Intermediate Similarity	NPC300324
0.8312	Intermediate Similarity	NPC321381
0.8312	Intermediate Similarity	NPC470749
0.8312	Intermediate Similarity	NPC134330
0.8312	Intermediate Similarity	NPC46160
0.8312	Intermediate Similarity	NPC265588
0.831	Intermediate Similarity	NPC225415
0.8293	Intermediate Similarity	NPC290731
0.8289	Intermediate Similarity	NPC476366
0.8289	Intermediate Similarity	NPC472503
0.8289	Intermediate Similarity	NPC201048
0.8289	Intermediate Similarity	NPC308440
0.8272	Intermediate Similarity	NPC141941
0.8272	Intermediate Similarity	NPC113978
0.8272	Intermediate Similarity	NPC193870
0.8272	Intermediate Similarity	NPC317458
0.8267	Intermediate Similarity	NPC242992
0.8256	Intermediate Similarity	NPC119379
0.825	Intermediate Similarity	NPC23852
0.825	Intermediate Similarity	NPC209620
0.825	Intermediate Similarity	NPC6707
0.8228	Intermediate Similarity	NPC30986
0.8228	Intermediate Similarity	NPC209430
0.8219	Intermediate Similarity	NPC269077
0.8219	Intermediate Similarity	NPC253303
0.8214	Intermediate Similarity	NPC470542
0.8214	Intermediate Similarity	NPC475664
0.8205	Intermediate Similarity	NPC155986
0.8205	Intermediate Similarity	NPC198968
0.8205	Intermediate Similarity	NPC318495
0.8194	Intermediate Similarity	NPC60837
0.8194	Intermediate Similarity	NPC208198
0.8194	Intermediate Similarity	NPC471200
0.8194	Intermediate Similarity	NPC282619
0.8194	Intermediate Similarity	NPC172613
0.8194	Intermediate Similarity	NPC11555
0.8194	Intermediate Similarity	NPC2728
0.8193	Intermediate Similarity	NPC6391
0.8193	Intermediate Similarity	NPC261266
0.8193	Intermediate Similarity	NPC201273
0.8193	Intermediate Similarity	NPC125399
0.8193	Intermediate Similarity	NPC299068
0.8182	Intermediate Similarity	NPC28657
0.8182	Intermediate Similarity	NPC136188
0.8182	Intermediate Similarity	NPC285893
0.8182	Intermediate Similarity	NPC134847
0.8182	Intermediate Similarity	NPC121744
0.8182	Intermediate Similarity	NPC304309
0.8182	Intermediate Similarity	NPC118508
0.8182	Intermediate Similarity	NPC162742
0.8182	Intermediate Similarity	NPC22105
0.8182	Intermediate Similarity	NPC230301
0.8182	Intermediate Similarity	NPC322353
0.8182	Intermediate Similarity	NPC288035
0.8171	Intermediate Similarity	NPC478102
0.8171	Intermediate Similarity	NPC127606
0.8171	Intermediate Similarity	NPC474493

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC130136 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	131
0.1-0.2	1355
0.2-0.3	3994
0.3-0.4	2469
0.4-0.5	756
0.5-0.6	196
0.6-0.7	210
0.7-0.8	45
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8462	Intermediate Similarity	NPD7645	Phase 2
0.8354	Intermediate Similarity	NPD7525	Registered
0.8182	Intermediate Similarity	NPD6942	Approved
0.8182	Intermediate Similarity	NPD7339	Approved
0.8077	Intermediate Similarity	NPD3701	Clinical (unspecified phase)
0.7848	Intermediate Similarity	NPD6933	Approved
0.7595	Intermediate Similarity	NPD6924	Approved
0.7595	Intermediate Similarity	NPD6926	Approved
0.7564	Intermediate Similarity	NPD4243	Approved
0.7561	Intermediate Similarity	NPD6929	Approved
0.7558	Intermediate Similarity	NPD3618	Phase 1
0.7529	Intermediate Similarity	NPD4786	Approved
0.75	Intermediate Similarity	NPD3667	Approved
0.75	Intermediate Similarity	NPD5328	Approved
0.7471	Intermediate Similarity	NPD4751	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD6930	Phase 2
0.747	Intermediate Similarity	NPD7509	Discontinued
0.747	Intermediate Similarity	NPD6931	Approved
0.7375	Intermediate Similarity	NPD4785	Approved
0.7375	Intermediate Similarity	NPD4784	Approved
0.7333	Intermediate Similarity	NPD7515	Phase 2
0.7333	Intermediate Similarity	NPD6079	Approved
0.7326	Intermediate Similarity	NPD3665	Phase 1
0.7326	Intermediate Similarity	NPD3133	Approved
0.7326	Intermediate Similarity	NPD3666	Approved
0.7326	Intermediate Similarity	NPD7338	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD6932	Approved
0.7317	Intermediate Similarity	NPD6925	Approved
0.7317	Intermediate Similarity	NPD5776	Phase 2
0.7308	Intermediate Similarity	NPD6922	Approved
0.7308	Intermediate Similarity	NPD6923	Approved
0.7284	Intermediate Similarity	NPD8264	Approved
0.7273	Intermediate Similarity	NPD7524	Approved
0.7253	Intermediate Similarity	NPD4202	Approved
0.7229	Intermediate Similarity	NPD7145	Approved
0.7215	Intermediate Similarity	NPD7143	Approved
0.7215	Intermediate Similarity	NPD7144	Approved
0.7209	Intermediate Similarity	NPD6695	Phase 3
0.7143	Intermediate Similarity	NPD6683	Phase 2
0.7125	Intermediate Similarity	NPD7152	Approved
0.7125	Intermediate Similarity	NPD7151	Approved
0.7125	Intermediate Similarity	NPD7150	Approved
0.7073	Intermediate Similarity	NPD5275	Approved
0.7073	Intermediate Similarity	NPD4190	Phase 3
0.7067	Intermediate Similarity	NPD368	Approved
0.7059	Intermediate Similarity	NPD4748	Discontinued
0.7059	Intermediate Similarity	NPD7514	Phase 3
0.7059	Intermediate Similarity	NPD7332	Phase 2
0.7053	Intermediate Similarity	NPD7638	Approved
0.7045	Intermediate Similarity	NPD6893	Approved
0.6989	Remote Similarity	NPD7748	Approved
0.6979	Remote Similarity	NPD7639	Approved
0.6979	Remote Similarity	NPD7640	Approved
0.6977	Remote Similarity	NPD6902	Approved
0.6977	Remote Similarity	NPD6898	Phase 1
0.6947	Remote Similarity	NPD4755	Approved
0.6947	Remote Similarity	NPD7902	Approved
0.6941	Remote Similarity	NPD4195	Approved
0.69	Remote Similarity	NPD6412	Phase 2
0.6889	Remote Similarity	NPD7750	Discontinued
0.6882	Remote Similarity	NPD6399	Phase 3
0.6875	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD4634	Approved
0.6854	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD5221	Approved
0.6842	Remote Similarity	NPD4697	Phase 3
0.6842	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD5222	Approved
0.6824	Remote Similarity	NPD7322	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD4700	Approved
0.6804	Remote Similarity	NPD5286	Approved
0.6804	Remote Similarity	NPD4696	Approved
0.6804	Remote Similarity	NPD5285	Approved
0.6778	Remote Similarity	NPD5279	Phase 3
0.6771	Remote Similarity	NPD5173	Approved
0.6742	Remote Similarity	NPD3668	Phase 3
0.6739	Remote Similarity	NPD4753	Phase 2
0.6735	Remote Similarity	NPD5223	Approved
0.6705	Remote Similarity	NPD4221	Approved
0.6705	Remote Similarity	NPD4223	Phase 3
0.6701	Remote Similarity	NPD5290	Discontinued
0.6667	Remote Similarity	NPD4695	Discontinued
0.6667	Remote Similarity	NPD4632	Approved
0.6667	Remote Similarity	NPD4633	Approved
0.6667	Remote Similarity	NPD5329	Approved
0.6667	Remote Similarity	NPD5226	Approved
0.6667	Remote Similarity	NPD5224	Approved
0.6667	Remote Similarity	NPD5211	Phase 2
0.6667	Remote Similarity	NPD5225	Approved
0.6634	Remote Similarity	NPD6402	Approved
0.6634	Remote Similarity	NPD7128	Approved
0.6634	Remote Similarity	NPD5739	Approved
0.6634	Remote Similarity	NPD6675	Approved
0.6632	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD7900	Approved
0.6602	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.66	Remote Similarity	NPD4754	Approved
0.66	Remote Similarity	NPD5174	Approved
0.66	Remote Similarity	NPD5175	Approved
0.6596	Remote Similarity	NPD7087	Discontinued
0.6593	Remote Similarity	NPD7334	Approved
0.6593	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD6409	Approved
0.6593	Remote Similarity	NPD5330	Approved
0.6593	Remote Similarity	NPD7146	Approved
0.6593	Remote Similarity	NPD6684	Approved
0.6593	Remote Similarity	NPD7521	Approved
0.6556	Remote Similarity	NPD4197	Approved
0.6535	Remote Similarity	NPD5141	Approved
0.6531	Remote Similarity	NPD4225	Approved
0.6505	Remote Similarity	NPD6881	Approved
0.6505	Remote Similarity	NPD6686	Approved
0.6505	Remote Similarity	NPD6899	Approved
0.6505	Remote Similarity	NPD7320	Approved
0.6486	Remote Similarity	NPD342	Phase 1
0.6471	Remote Similarity	NPD4767	Approved
0.6471	Remote Similarity	NPD4768	Approved
0.6452	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6452	Remote Similarity	NPD6903	Approved
0.6444	Remote Similarity	NPD4788	Approved
0.6442	Remote Similarity	NPD6372	Approved
0.6442	Remote Similarity	NPD6373	Approved
0.6442	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6437	Remote Similarity	NPD3617	Approved
0.6429	Remote Similarity	NPD6083	Phase 2
0.6429	Remote Similarity	NPD6084	Phase 2
0.6422	Remote Similarity	NPD7327	Approved
0.6422	Remote Similarity	NPD7328	Approved
0.6421	Remote Similarity	NPD8035	Phase 2
0.6421	Remote Similarity	NPD8034	Phase 2
0.6421	Remote Similarity	NPD6411	Approved
0.6415	Remote Similarity	NPD8297	Approved
0.6413	Remote Similarity	NPD4688	Approved
0.6413	Remote Similarity	NPD4690	Approved
0.6413	Remote Similarity	NPD4689	Approved
0.6413	Remote Similarity	NPD4519	Discontinued
0.6413	Remote Similarity	NPD4693	Phase 3
0.6413	Remote Similarity	NPD4138	Approved
0.6413	Remote Similarity	NPD5205	Approved
0.6413	Remote Similarity	NPD4623	Approved
0.6408	Remote Similarity	NPD5701	Approved
0.6408	Remote Similarity	NPD5697	Approved
0.64	Remote Similarity	NPD4159	Approved
0.6396	Remote Similarity	NPD7503	Approved
0.6392	Remote Similarity	NPD5210	Approved
0.6392	Remote Similarity	NPD4629	Approved
0.6383	Remote Similarity	NPD6051	Approved
0.6381	Remote Similarity	NPD7102	Approved
0.6381	Remote Similarity	NPD6883	Approved
0.6381	Remote Similarity	NPD7290	Approved
0.6364	Remote Similarity	NPD7516	Approved
0.6346	Remote Similarity	NPD6011	Approved
0.6346	Remote Similarity	NPD4730	Approved
0.6346	Remote Similarity	NPD4729	Approved
0.6346	Remote Similarity	NPD5128	Approved
0.6337	Remote Similarity	NPD7632	Discontinued
0.633	Remote Similarity	NPD6009	Approved
0.6321	Remote Similarity	NPD6649	Approved
0.6321	Remote Similarity	NPD6869	Approved
0.6321	Remote Similarity	NPD6617	Approved
0.6321	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6321	Remote Similarity	NPD8130	Phase 1
0.6321	Remote Similarity	NPD6650	Approved
0.6321	Remote Similarity	NPD6847	Approved
0.6316	Remote Similarity	NPD7136	Phase 2
0.6306	Remote Similarity	NPD6054	Approved
0.6306	Remote Similarity	NPD8294	Approved
0.6306	Remote Similarity	NPD8377	Approved
0.6306	Remote Similarity	NPD6059	Approved
0.6306	Remote Similarity	NPD6319	Approved
0.6286	Remote Similarity	NPD6014	Approved
0.6286	Remote Similarity	NPD6013	Approved
0.6286	Remote Similarity	NPD6012	Approved
0.6283	Remote Similarity	NPD8328	Phase 3
0.6279	Remote Similarity	NPD3703	Phase 2
0.6277	Remote Similarity	NPD4723	Approved
0.6277	Remote Similarity	NPD6672	Approved
0.6277	Remote Similarity	NPD5737	Approved
0.6277	Remote Similarity	NPD4722	Approved
0.6262	Remote Similarity	NPD6882	Approved
0.625	Remote Similarity	NPD6118	Approved
0.625	Remote Similarity	NPD6115	Approved
0.625	Remote Similarity	NPD8033	Approved
0.625	Remote Similarity	NPD7637	Suspended
0.625	Remote Similarity	NPD8335	Approved
0.625	Remote Similarity	NPD6697	Approved
0.625	Remote Similarity	NPD371	Approved
0.625	Remote Similarity	NPD8378	Approved
0.625	Remote Similarity	NPD8296	Approved
0.625	Remote Similarity	NPD8380	Approved
0.625	Remote Similarity	NPD8379	Approved
0.625	Remote Similarity	NPD6114	Approved
0.6238	Remote Similarity	NPD5344	Discontinued
0.6237	Remote Similarity	NPD4694	Approved
0.6237	Remote Similarity	NPD5690	Phase 2
0.6237	Remote Similarity	NPD5280	Approved
0.6226	Remote Similarity	NPD5249	Phase 3
0.6226	Remote Similarity	NPD5251	Approved
0.6226	Remote Similarity	NPD5135	Approved
0.6226	Remote Similarity	NPD5134	Clinical (unspecified phase)

Structure

NPC130136 OpenBabel07101718192D 23 25 0 0 1 0 0 0 0 0999 V2000 1.0249 2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6559 2.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -1.0000 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 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 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 -1.7321 0.0000 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 -3.2321 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 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 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2321 -1.8660 0.0000 C 0 0 1 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 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7321 -2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 13 20 1 6 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 6 0 0 0 16 20 1 6 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 1 0 0 0 19 3 1 1 0 0 0 20 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10448831
ChEMBL	CHEMBL2180482
ZINC

Physicochemical Properties

Molecular Weight:	322.25
ALogP:	0.2997
MLogP:	3.33
XLogP:	3.663
# Rotatable Bonds:	9
Polar Surface Area:	60.69
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	23

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