NPASS Natural Product

Natural Product: NPC469609

Natural Product ID:	NPC469609
Common Name:	8,11,13-Totaratriene-3,13-Diol
IUPAC Name:	(4bS,7S,8aR,9R)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-2,7,9-triol
Synonyms:
Molecular Formula:	C20H30O3
Standard InCHIKey:	NRXFJTKLURCNJW-NDUPCHFUSA-N
Standard InCHI:	InChI=1S/C20H30O3/c1-11(2)17-12-10-15(22)18-19(3,4)16(23)8-9-20(18,5)13(12)6-7-14(17)21/h6-7,11,15-16,18,21-23H,8-10H2,1-5H3/t15-,16+,18+,20-/m1/s1
Canonical SMILES:	O[C@@H]1Cc2c(C(C)C)c(O)ccc2[C@@]2([C@@H]1C(C)(C)[C@@H](O)CC2)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
NPO882	Trogopterus xanthipes	Species	Sciuridae	Eukaryota	Faeces			PMID[20402524]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT466	Cell Line	U-937	Homo sapiens	IC50	=	24700	nM	23327668
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	40000	nM	18690216
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	24300	nM	20159656
NPT15	Cell Line	Jurkat	Homo sapiens	IC50	>	40000	nM	15921415

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 NPC469609 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	220
0.1-0.2	1041
0.2-0.3	1986
0.3-0.4	4926
0.4-0.5	7721
0.5-0.6	6093
0.6-0.7	6780
0.7-0.8	1884
0.8-0.85	147
0.85-0.9	64
0.9-0.95	19
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9818	High Similarity	NPC308828
0.9732	High Similarity	NPC469644
0.9727	High Similarity	NPC147179
0.9643	High Similarity	NPC471671
0.964	High Similarity	NPC219112
0.9636	High Similarity	NPC268160
0.9554	High Similarity	NPC304510
0.9554	High Similarity	NPC172219
0.9464	High Similarity	NPC92
0.9464	High Similarity	NPC38893
0.9464	High Similarity	NPC308311
0.9464	High Similarity	NPC469663
0.9464	High Similarity	NPC477137
0.9397	High Similarity	NPC471794
0.9381	High Similarity	NPC477136
0.9375	High Similarity	NPC192948
0.9375	High Similarity	NPC35797
0.9304	High Similarity	NPC135467
0.9304	High Similarity	NPC260832
0.9298	High Similarity	NPC154030
0.9273	High Similarity	NPC141782
0.9224	High Similarity	NPC328504
0.916	High Similarity	NPC87985
0.9115	High Similarity	NPC471534
0.9107	High Similarity	NPC228425
0.9018	High Similarity	NPC260323
0.9018	High Similarity	NPC176279
0.8966	High Similarity	NPC164649
0.8966	High Similarity	NPC48342
0.8957	High Similarity	NPC141001
0.8947	High Similarity	NPC195922
0.8938	High Similarity	NPC250323
0.8929	High Similarity	NPC132720
0.8929	High Similarity	NPC13482
0.8879	High Similarity	NPC16030
0.8852	High Similarity	NPC471077
0.885	High Similarity	NPC95716
0.885	High Similarity	NPC77772
0.8833	High Similarity	NPC471187
0.8833	High Similarity	NPC198014
0.8824	High Similarity	NPC77569
0.8824	High Similarity	NPC142198
0.8824	High Similarity	NPC253627
0.8814	High Similarity	NPC68339
0.8793	High Similarity	NPC474358
0.8793	High Similarity	NPC137496
0.8793	High Similarity	NPC471668
0.8793	High Similarity	NPC474387
0.8793	High Similarity	NPC247858
0.8793	High Similarity	NPC154511
0.8793	High Similarity	NPC257540
0.8772	High Similarity	NPC46940
0.877	High Similarity	NPC321822
0.877	High Similarity	NPC325294
0.876	High Similarity	NPC181334
0.875	High Similarity	NPC149455
0.875	High Similarity	NPC472982
0.875	High Similarity	NPC64642
0.875	High Similarity	NPC71094
0.875	High Similarity	NPC11554
0.8729	High Similarity	NPC151197
0.8699	High Similarity	NPC476536
0.8696	High Similarity	NPC715
0.8689	High Similarity	NPC124030
0.8684	High Similarity	NPC266937
0.8684	High Similarity	NPC151537
0.8684	High Similarity	NPC470770
0.8684	High Similarity	NPC322753
0.8667	High Similarity	NPC475166
0.8661	High Similarity	NPC151477
0.8621	High Similarity	NPC12656
0.8618	High Similarity	NPC43000
0.8618	High Similarity	NPC100414
0.8609	High Similarity	NPC62867
0.8609	High Similarity	NPC177962
0.8595	High Similarity	NPC11250
0.8595	High Similarity	NPC152946
0.8584	High Similarity	NPC262365
0.8571	High Similarity	NPC312341
0.8571	High Similarity	NPC126002
0.8571	High Similarity	NPC93071
0.8571	High Similarity	NPC323074
0.8548	High Similarity	NPC108164
0.8548	High Similarity	NPC186889
0.8547	High Similarity	NPC469719
0.8537	High Similarity	NPC4286
0.8537	High Similarity	NPC76119
0.8509	High Similarity	NPC58865
0.85	High Similarity	NPC318581
0.85	High Similarity	NPC325544
0.85	High Similarity	NPC477037
0.8496	Intermediate Similarity	NPC27252
0.8496	Intermediate Similarity	NPC472979
0.8496	Intermediate Similarity	NPC320439
0.8492	Intermediate Similarity	NPC196193
0.8487	Intermediate Similarity	NPC206
0.8482	Intermediate Similarity	NPC117115
0.8482	Intermediate Similarity	NPC243601
0.8468	Intermediate Similarity	NPC71610
0.8462	Intermediate Similarity	NPC107240
0.8462	Intermediate Similarity	NPC473137
0.8448	Intermediate Similarity	NPC302371
0.8448	Intermediate Similarity	NPC473521
0.8443	Intermediate Similarity	NPC478058
0.8443	Intermediate Similarity	NPC321402
0.8435	Intermediate Similarity	NPC296683
0.843	Intermediate Similarity	NPC259703
0.843	Intermediate Similarity	NPC32322
0.8425	Intermediate Similarity	NPC476847
0.8407	Intermediate Similarity	NPC271274
0.8407	Intermediate Similarity	NPC21594
0.8403	Intermediate Similarity	NPC299180
0.8393	Intermediate Similarity	NPC475225
0.839	Intermediate Similarity	NPC84999
0.839	Intermediate Similarity	NPC246760
0.839	Intermediate Similarity	NPC474486
0.8387	Intermediate Similarity	NPC137750
0.8362	Intermediate Similarity	NPC308689
0.8362	Intermediate Similarity	NPC469912
0.8361	Intermediate Similarity	NPC162935
0.8361	Intermediate Similarity	NPC249340
0.8359	Intermediate Similarity	NPC321086
0.8359	Intermediate Similarity	NPC59239
0.8348	Intermediate Similarity	NPC314187
0.8347	Intermediate Similarity	NPC223451
0.8346	Intermediate Similarity	NPC472793
0.8346	Intermediate Similarity	NPC99795
0.8333	Intermediate Similarity	NPC472980
0.832	Intermediate Similarity	NPC470724
0.8319	Intermediate Similarity	NPC219286
0.8319	Intermediate Similarity	NPC471350
0.8319	Intermediate Similarity	NPC138942
0.8319	Intermediate Similarity	NPC99557
0.8305	Intermediate Similarity	NPC249270
0.8304	Intermediate Similarity	NPC471228
0.8304	Intermediate Similarity	NPC235762
0.8295	Intermediate Similarity	NPC227719
0.8293	Intermediate Similarity	NPC176208
0.8293	Intermediate Similarity	NPC121168
0.8288	Intermediate Similarity	NPC225506
0.8288	Intermediate Similarity	NPC211885
0.8281	Intermediate Similarity	NPC471851
0.8281	Intermediate Similarity	NPC78575
0.8279	Intermediate Similarity	NPC241001
0.8276	Intermediate Similarity	NPC44732
0.8264	Intermediate Similarity	NPC176893
0.8264	Intermediate Similarity	NPC42657
0.8261	Intermediate Similarity	NPC95344
0.8254	Intermediate Similarity	NPC30491
0.8254	Intermediate Similarity	NPC262936
0.825	Intermediate Similarity	NPC320864
0.8244	Intermediate Similarity	NPC68292
0.824	Intermediate Similarity	NPC470726
0.823	Intermediate Similarity	NPC323810
0.823	Intermediate Similarity	NPC288411
0.822	Intermediate Similarity	NPC319803
0.822	Intermediate Similarity	NPC322239
0.822	Intermediate Similarity	NPC117846
0.822	Intermediate Similarity	NPC263753
0.822	Intermediate Similarity	NPC317869
0.8217	Intermediate Similarity	NPC165612
0.8217	Intermediate Similarity	NPC85595
0.8211	Intermediate Similarity	NPC154696
0.8205	Intermediate Similarity	NPC165770
0.8205	Intermediate Similarity	NPC476632
0.8205	Intermediate Similarity	NPC225679
0.8205	Intermediate Similarity	NPC4493
0.8205	Intermediate Similarity	NPC54373
0.8198	Intermediate Similarity	NPC128723
0.8198	Intermediate Similarity	NPC252821
0.8198	Intermediate Similarity	NPC122005
0.8197	Intermediate Similarity	NPC282255
0.8197	Intermediate Similarity	NPC318552
0.8197	Intermediate Similarity	NPC99734
0.8197	Intermediate Similarity	NPC3239
0.8197	Intermediate Similarity	NPC475245
0.8197	Intermediate Similarity	NPC190501
0.8182	Intermediate Similarity	NPC9592
0.8182	Intermediate Similarity	NPC48781
0.8174	Intermediate Similarity	NPC66834
0.8167	Intermediate Similarity	NPC472862
0.8158	Intermediate Similarity	NPC47284
0.8154	Intermediate Similarity	NPC78307
0.8154	Intermediate Similarity	NPC49742
0.8151	Intermediate Similarity	NPC120280
0.8142	Intermediate Similarity	NPC19856
0.8142	Intermediate Similarity	NPC269212
0.8142	Intermediate Similarity	NPC168829
0.814	Intermediate Similarity	NPC473047
0.8136	Intermediate Similarity	NPC471179
0.8136	Intermediate Similarity	NPC43525
0.813	Intermediate Similarity	NPC129176
0.8125	Intermediate Similarity	NPC294741
0.8125	Intermediate Similarity	NPC174911
0.812	Intermediate Similarity	NPC224870
0.8108	Intermediate Similarity	NPC474073
0.8108	Intermediate Similarity	NPC77492
0.8099	Intermediate Similarity	NPC470760
0.8092	Intermediate Similarity	NPC202225
0.8087	Intermediate Similarity	NPC53740

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469609 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	232
0.1-0.2	857
0.2-0.3	1304
0.3-0.4	2626
0.4-0.5	2194
0.5-0.6	1290
0.6-0.7	515
0.7-0.8	132
0.8-0.85	7
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8966	High Similarity	NPD3091	Approved
0.8824	High Similarity	NPD3092	Approved
0.8689	High Similarity	NPD3094	Phase 2
0.85	High Similarity	NPD3095	Discontinued
0.8291	Intermediate Similarity	NPD7635	Approved
0.8197	Intermediate Similarity	NPD3019	Approved
0.8197	Intermediate Similarity	NPD4059	Approved
0.8174	Intermediate Similarity	NPD2342	Discontinued
0.811	Intermediate Similarity	NPD5736	Approved
0.8049	Intermediate Similarity	NPD2932	Approved
0.8036	Intermediate Similarity	NPD3020	Approved
0.7965	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7928	Intermediate Similarity	NPD1809	Phase 2
0.7881	Intermediate Similarity	NPD4750	Phase 3
0.7863	Intermediate Similarity	NPD6663	Approved
0.7857	Intermediate Similarity	NPD288	Approved
0.7838	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.7803	Intermediate Similarity	NPD3620	Phase 2
0.7803	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7795	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7768	Intermediate Similarity	NPD2860	Approved
0.7768	Intermediate Similarity	NPD844	Approved
0.7768	Intermediate Similarity	NPD2859	Approved
0.7748	Intermediate Similarity	NPD845	Approved
0.7744	Intermediate Similarity	NPD5735	Approved
0.7731	Intermediate Similarity	NPD3022	Approved
0.7731	Intermediate Similarity	NPD3021	Approved
0.7704	Intermediate Similarity	NPD7743	Approved
0.7704	Intermediate Similarity	NPD7742	Approved
0.7692	Intermediate Similarity	NPD2861	Phase 2
0.7687	Intermediate Similarity	NPD4097	Suspended
0.768	Intermediate Similarity	NPD4093	Discontinued
0.7679	Intermediate Similarity	NPD2933	Approved
0.7679	Intermediate Similarity	NPD2934	Approved
0.7669	Intermediate Similarity	NPD4140	Approved
0.7656	Intermediate Similarity	NPD5327	Phase 3
0.7638	Intermediate Similarity	NPD5350	Clinical (unspecified phase)
0.7638	Intermediate Similarity	NPD5351	Clinical (unspecified phase)
0.7623	Intermediate Similarity	NPD7159	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD2286	Discontinued
0.7619	Intermediate Similarity	NPD1751	Approved
0.7615	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7615	Intermediate Similarity	NPD4624	Approved
0.7603	Intermediate Similarity	NPD6124	Clinical (unspecified phase)
0.7597	Intermediate Similarity	NPD6696	Suspended
0.7586	Intermediate Similarity	NPD940	Approved
0.7586	Intermediate Similarity	NPD846	Approved
0.7559	Intermediate Similarity	NPD3023	Approved
0.7559	Intermediate Similarity	NPD3026	Approved
0.754	Intermediate Similarity	NPD3024	Approved
0.754	Intermediate Similarity	NPD3025	Approved
0.7521	Intermediate Similarity	NPD5700	Clinical (unspecified phase)
0.7519	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7519	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2606	Approved
0.75	Intermediate Similarity	NPD2605	Approved
0.75	Intermediate Similarity	NPD1201	Approved
0.7482	Intermediate Similarity	NPD3638	Discontinued
0.7482	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.748	Intermediate Similarity	NPD5238	Clinical (unspecified phase)
0.748	Intermediate Similarity	NPD4869	Clinical (unspecified phase)
0.748	Intermediate Similarity	NPD4626	Approved
0.7465	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7444	Intermediate Similarity	NPD5156	Approved
0.7444	Intermediate Similarity	NPD4625	Phase 3
0.7444	Intermediate Similarity	NPD5155	Approved
0.7426	Intermediate Similarity	NPD6353	Approved
0.7424	Intermediate Similarity	NPD3637	Approved
0.7424	Intermediate Similarity	NPD3635	Approved
0.7424	Intermediate Similarity	NPD3636	Approved
0.7407	Intermediate Similarity	NPD4060	Phase 1
0.7405	Intermediate Similarity	NPD4339	Clinical (unspecified phase)
0.7376	Intermediate Similarity	NPD7910	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD4908	Phase 1
0.7368	Intermediate Similarity	NPD3594	Approved
0.7368	Intermediate Similarity	NPD3595	Approved
0.735	Intermediate Similarity	NPD1242	Phase 1
0.7348	Intermediate Similarity	NPD2195	Approved
0.7348	Intermediate Similarity	NPD2194	Approved
0.7344	Intermediate Similarity	NPD4589	Approved
0.7338	Intermediate Similarity	NPD4725	Approved
0.7338	Intermediate Similarity	NPD4726	Approved
0.7338	Intermediate Similarity	NPD4721	Approved
0.7323	Intermediate Similarity	NPD7741	Discontinued
0.7302	Intermediate Similarity	NPD7325	Clinical (unspecified phase)
0.7295	Intermediate Similarity	NPD1792	Phase 2
0.728	Intermediate Similarity	NPD497	Approved
0.7279	Intermediate Similarity	NPD2238	Phase 2
0.7273	Intermediate Similarity	NPD1470	Approved
0.7266	Intermediate Similarity	NPD5691	Approved
0.7252	Intermediate Similarity	NPD4659	Approved
0.7231	Intermediate Similarity	NPD1610	Phase 2
0.7222	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7214	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD2228	Approved
0.72	Intermediate Similarity	NPD2234	Approved
0.72	Intermediate Similarity	NPD498	Approved
0.72	Intermediate Similarity	NPD495	Approved
0.72	Intermediate Similarity	NPD2229	Approved
0.72	Intermediate Similarity	NPD496	Approved
0.7197	Intermediate Similarity	NPD8651	Approved
0.7188	Intermediate Similarity	NPD5304	Approved
0.7188	Intermediate Similarity	NPD5303	Approved
0.7185	Intermediate Similarity	NPD3027	Phase 3
0.7165	Intermediate Similarity	NPD7340	Approved
0.7153	Intermediate Similarity	NPD7041	Phase 2
0.7153	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5406	Approved
0.7143	Intermediate Similarity	NPD4104	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5408	Approved
0.7143	Intermediate Similarity	NPD4103	Phase 2
0.7143	Intermediate Similarity	NPD5405	Approved
0.7143	Intermediate Similarity	NPD5404	Approved
0.7121	Intermediate Similarity	NPD4749	Approved
0.7113	Intermediate Similarity	NPD6674	Discontinued
0.7103	Intermediate Similarity	NPD3645	Discontinued
0.7092	Intermediate Similarity	NPD5763	Approved
0.7092	Intermediate Similarity	NPD5762	Approved
0.7087	Intermediate Similarity	NPD6671	Approved
0.708	Intermediate Similarity	NPD6405	Approved
0.708	Intermediate Similarity	NPD6407	Approved
0.7071	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD1283	Approved
0.7063	Intermediate Similarity	NPD8166	Discontinued
0.7063	Intermediate Similarity	NPD1398	Phase 1
0.7063	Intermediate Similarity	NPD7003	Approved
0.7054	Intermediate Similarity	NPD2226	Clinical (unspecified phase)
0.7049	Intermediate Similarity	NPD1444	Approved
0.7049	Intermediate Similarity	NPD1445	Approved
0.7045	Intermediate Similarity	NPD2232	Approved
0.7045	Intermediate Similarity	NPD2233	Approved
0.7045	Intermediate Similarity	NPD2230	Approved
0.7034	Intermediate Similarity	NPD7390	Discontinued
0.7029	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD1613	Approved
0.7027	Intermediate Similarity	NPD111	Approved
0.7016	Intermediate Similarity	NPD9380	Clinical (unspecified phase)
0.7015	Intermediate Similarity	NPD1134	Approved
0.7015	Intermediate Similarity	NPD1131	Approved
0.7015	Intermediate Similarity	NPD1135	Approved
0.7015	Intermediate Similarity	NPD1129	Approved
0.7015	Intermediate Similarity	NPD1133	Approved
0.7	Intermediate Similarity	NPD1651	Approved
0.6978	Remote Similarity	NPD3657	Discovery
0.6963	Remote Similarity	NPD6584	Phase 3
0.6953	Remote Similarity	NPD7157	Approved
0.695	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD5126	Approved
0.6947	Remote Similarity	NPD9381	Approved
0.6947	Remote Similarity	NPD5125	Phase 3
0.6947	Remote Similarity	NPD9384	Approved
0.6939	Remote Similarity	NPD6273	Approved
0.6929	Remote Similarity	NPD5283	Phase 1
0.6923	Remote Similarity	NPD1548	Phase 1
0.6923	Remote Similarity	NPD7330	Discontinued
0.6923	Remote Similarity	NPD7037	Approved
0.6917	Remote Similarity	NPD2562	Approved
0.6917	Remote Similarity	NPD2561	Approved
0.6901	Remote Similarity	NPD6099	Approved
0.6901	Remote Similarity	NPD6100	Approved
0.6897	Remote Similarity	NPD8131	Suspended
0.6892	Remote Similarity	NPD5699	Approved
0.6887	Remote Similarity	NPD37	Approved
0.6879	Remote Similarity	NPD3552	Approved
0.6879	Remote Similarity	NPD3554	Approved
0.6879	Remote Similarity	NPD3555	Approved
0.6879	Remote Similarity	NPD3553	Approved
0.6875	Remote Similarity	NPD9614	Approved
0.6875	Remote Similarity	NPD1476	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD9618	Approved
0.6871	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.687	Remote Similarity	NPD4235	Clinical (unspecified phase)
0.687	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6866	Remote Similarity	NPD1669	Approved
0.6866	Remote Similarity	NPD9622	Approved
0.6846	Remote Similarity	NPD16	Approved
0.6846	Remote Similarity	NPD856	Approved
0.6842	Remote Similarity	NPD1281	Approved
0.6835	Remote Similarity	NPD8032	Phase 2
0.6831	Remote Similarity	NPD1753	Discontinued
0.6828	Remote Similarity	NPD3400	Discontinued
0.6809	Remote Similarity	NPD2157	Approved
0.6809	Remote Similarity	NPD2568	Approved
0.6809	Remote Similarity	NPD4579	Clinical (unspecified phase)
0.6803	Remote Similarity	NPD2421	Approved
0.6803	Remote Similarity	NPD2420	Approved
0.68	Remote Similarity	NPD2684	Approved
0.6791	Remote Similarity	NPD2235	Phase 2
0.6791	Remote Similarity	NPD2231	Phase 2
0.6788	Remote Similarity	NPD4208	Discontinued
0.6786	Remote Similarity	NPD3062	Approved
0.6786	Remote Similarity	NPD3109	Approved
0.6786	Remote Similarity	NPD3061	Approved
0.6786	Remote Similarity	NPD3059	Approved
0.6786	Remote Similarity	NPD2979	Phase 3
0.6786	Remote Similarity	NPD3110	Approved
0.6777	Remote Similarity	NPD3028	Approved
0.6772	Remote Similarity	NPD2489	Approved
0.6772	Remote Similarity	NPD27	Approved
0.6772	Remote Similarity	NPD228	Approved

Structure

NPC469609 OpenBabel07101719522D 23 25 0 0 1 0 0 0 0 0999 V2000 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 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 2.2321 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 -1.7321 -0.0000 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 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 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 -0.8660 0.5000 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 2 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 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 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 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 1 0 0 0 16 19 1 0 0 0 0 16 23 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 1 0 0 0 20 5 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	46887254
ChEMBL	CHEMBL1094107
ZINC

Physicochemical Properties

Molecular Weight:	318.22
ALogP:	-0.0165
MLogP:	3.33
XLogP:	4.041
# Rotatable Bonds:	9
Polar Surface Area:	60.69
# H-Bond Aceptor:	2
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	23

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