NPASS Natural Product

Natural Product: NPC473047

Natural Product ID:	NPC473047
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C28H42O5
Standard InCHIKey:	LWFHXTDIICCALN-PCEGHUARSA-N
Standard InCHI:	InChI=1S/C28H42O5/c1-5-32-24-26(3)11-6-12-28(17-33-24)21-10-14-27(4,31)23(25(21,2)13-9-22(26)28)16-18-15-19(29)7-8-20(18)30/h7-8,15,21-24,29-31H,5-6,9-14,16-17H2,1-4H3/t21-,22-,23-,24-,25+,26+,27-,28-/m0/s1
Canonical SMILES:	CCO[C@H]1OC[C@@]23[C@H]([C@@]1(C)CCC2)CC[C@@]1([C@@H]3CC[C@]([C@H]1Cc1cc(O)ccc1O)(C)O)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
NPO33273	strongylophora strongilata	Species	NA	NA		Iriomote Island		PMID[26253631]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	8700	nM	11754588

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 NPC473047 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	234
0.1-0.2	1117
0.2-0.3	1897
0.3-0.4	4545
0.4-0.5	7210
0.5-0.6	6516
0.6-0.7	7796
0.7-0.8	1521
0.8-0.85	37
0.85-0.9	12
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.976	High Similarity	NPC472793
0.9179	High Similarity	NPC472791
0.9179	High Similarity	NPC472792
0.9062	High Similarity	NPC108164
0.8984	High Similarity	NPC43000
0.8984	High Similarity	NPC100414
0.8963	High Similarity	NPC472794
0.8963	High Similarity	NPC473049
0.8837	High Similarity	NPC325294
0.8837	High Similarity	NPC321822
0.8806	High Similarity	NPC279463
0.8722	High Similarity	NPC321086
0.871	High Similarity	NPC141001
0.8686	High Similarity	NPC164743
0.8657	High Similarity	NPC211352
0.8507	High Similarity	NPC153019
0.844	Intermediate Similarity	NPC96447
0.8433	Intermediate Similarity	NPC473048
0.8421	Intermediate Similarity	NPC47288
0.84	Intermediate Similarity	NPC471534
0.8309	Intermediate Similarity	NPC289624
0.8309	Intermediate Similarity	NPC27578
0.8306	Intermediate Similarity	NPC77772
0.8244	Intermediate Similarity	NPC478058
0.824	Intermediate Similarity	NPC62867
0.824	Intermediate Similarity	NPC177962
0.8239	Intermediate Similarity	NPC204644
0.8217	Intermediate Similarity	NPC323074
0.8163	Intermediate Similarity	NPC77310
0.816	Intermediate Similarity	NPC470770
0.816	Intermediate Similarity	NPC266937
0.816	Intermediate Similarity	NPC54373
0.8154	Intermediate Similarity	NPC318581
0.8154	Intermediate Similarity	NPC325544
0.8154	Intermediate Similarity	NPC477037
0.814	Intermediate Similarity	NPC469609
0.812	Intermediate Similarity	NPC248557
0.8077	Intermediate Similarity	NPC93071
0.8077	Intermediate Similarity	NPC126002
0.8077	Intermediate Similarity	NPC469644
0.8062	Intermediate Similarity	NPC172219
0.8062	Intermediate Similarity	NPC304510
0.806	Intermediate Similarity	NPC124030
0.8056	Intermediate Similarity	NPC474599
0.8056	Intermediate Similarity	NPC100242
0.8028	Intermediate Similarity	NPC76312
0.8028	Intermediate Similarity	NPC79372
0.8015	Intermediate Similarity	NPC135467
0.8015	Intermediate Similarity	NPC223912
0.8015	Intermediate Similarity	NPC260832
0.8014	Intermediate Similarity	NPC470330
0.8	Intermediate Similarity	NPC206
0.8	Intermediate Similarity	NPC471671
0.7987	Intermediate Similarity	NPC476452
0.7985	Intermediate Similarity	NPC265413
0.7985	Intermediate Similarity	NPC10154
0.7984	Intermediate Similarity	NPC320439
0.7984	Intermediate Similarity	NPC92
0.7984	Intermediate Similarity	NPC308828
0.7984	Intermediate Similarity	NPC469663
0.7984	Intermediate Similarity	NPC471668
0.797	Intermediate Similarity	NPC71094
0.7969	Intermediate Similarity	NPC268160
0.7958	Intermediate Similarity	NPC265335
0.7943	Intermediate Similarity	NPC474610
0.7907	Intermediate Similarity	NPC147179
0.7907	Intermediate Similarity	NPC192948
0.7907	Intermediate Similarity	NPC35797
0.7905	Intermediate Similarity	NPC44452
0.7895	Intermediate Similarity	NPC475839
0.7895	Intermediate Similarity	NPC469686
0.7883	Intermediate Similarity	NPC471064
0.7877	Intermediate Similarity	NPC286245
0.7877	Intermediate Similarity	NPC90645
0.7877	Intermediate Similarity	NPC272619
0.7874	Intermediate Similarity	NPC469912
0.7857	Intermediate Similarity	NPC49742
0.7852	Intermediate Similarity	NPC183380
0.7846	Intermediate Similarity	NPC308311
0.7846	Intermediate Similarity	NPC477137
0.7846	Intermediate Similarity	NPC219112
0.7846	Intermediate Similarity	NPC38893
0.7829	Intermediate Similarity	NPC474501
0.7826	Intermediate Similarity	NPC184092
0.7826	Intermediate Similarity	NPC86257
0.782	Intermediate Similarity	NPC469703
0.782	Intermediate Similarity	NPC160854
0.782	Intermediate Similarity	NPC201402
0.782	Intermediate Similarity	NPC328504
0.782	Intermediate Similarity	NPC469704
0.7817	Intermediate Similarity	NPC475628
0.7815	Intermediate Similarity	NPC106669
0.7815	Intermediate Similarity	NPC200645
0.7815	Intermediate Similarity	NPC475227
0.7812	Intermediate Similarity	NPC228425
0.781	Intermediate Similarity	NPC476536
0.781	Intermediate Similarity	NPC471077
0.781	Intermediate Similarity	NPC186889
0.781	Intermediate Similarity	NPC108659
0.781	Intermediate Similarity	NPC264900
0.781	Intermediate Similarity	NPC79715
0.781	Intermediate Similarity	NPC231607
0.7808	Intermediate Similarity	NPC253015
0.7808	Intermediate Similarity	NPC471065
0.7803	Intermediate Similarity	NPC121866
0.7803	Intermediate Similarity	NPC38181
0.7803	Intermediate Similarity	NPC20230
0.7803	Intermediate Similarity	NPC151197
0.7795	Intermediate Similarity	NPC141782
0.7793	Intermediate Similarity	NPC186033
0.7786	Intermediate Similarity	NPC477136
0.7786	Intermediate Similarity	NPC85595
0.7786	Intermediate Similarity	NPC59239
0.7786	Intermediate Similarity	NPC320864
0.7778	Intermediate Similarity	NPC470907
0.7778	Intermediate Similarity	NPC178449
0.7778	Intermediate Similarity	NPC232454
0.777	Intermediate Similarity	NPC325003
0.777	Intermediate Similarity	NPC99795
0.7761	Intermediate Similarity	NPC55608
0.776	Intermediate Similarity	NPC155072
0.776	Intermediate Similarity	NPC53740
0.776	Intermediate Similarity	NPC469913
0.7755	Intermediate Similarity	NPC472457
0.7754	Intermediate Similarity	NPC176590
0.7742	Intermediate Similarity	NPC269668
0.7737	Intermediate Similarity	NPC94179
0.7734	Intermediate Similarity	NPC176279
0.7734	Intermediate Similarity	NPC260323
0.7733	Intermediate Similarity	NPC185955
0.7733	Intermediate Similarity	NPC260781
0.7733	Intermediate Similarity	NPC9933
0.7733	Intermediate Similarity	NPC182368
0.7733	Intermediate Similarity	NPC469706
0.7733	Intermediate Similarity	NPC214326
0.7733	Intermediate Similarity	NPC145979
0.7733	Intermediate Similarity	NPC225815
0.7733	Intermediate Similarity	NPC469707
0.7733	Intermediate Similarity	NPC218041
0.7727	Intermediate Similarity	NPC154030
0.7724	Intermediate Similarity	NPC172311
0.7718	Intermediate Similarity	NPC95990
0.7714	Intermediate Similarity	NPC78575
0.7714	Intermediate Similarity	NPC312341
0.771	Intermediate Similarity	NPC148055
0.7704	Intermediate Similarity	NPC471067
0.7704	Intermediate Similarity	NPC174977
0.7704	Intermediate Similarity	NPC255026
0.7704	Intermediate Similarity	NPC471794
0.7703	Intermediate Similarity	NPC320734
0.7703	Intermediate Similarity	NPC471608
0.7698	Intermediate Similarity	NPC97326
0.7692	Intermediate Similarity	NPC470733
0.7692	Intermediate Similarity	NPC195922
0.7687	Intermediate Similarity	NPC469548
0.7687	Intermediate Similarity	NPC476448
0.7687	Intermediate Similarity	NPC476445
0.768	Intermediate Similarity	NPC47284
0.7676	Intermediate Similarity	NPC71372
0.7676	Intermediate Similarity	NPC11266
0.7674	Intermediate Similarity	NPC250323
0.7671	Intermediate Similarity	NPC323126
0.7667	Intermediate Similarity	NPC295573
0.7667	Intermediate Similarity	NPC470208
0.766	Intermediate Similarity	NPC254275
0.7656	Intermediate Similarity	NPC13482
0.7656	Intermediate Similarity	NPC132720
0.7652	Intermediate Similarity	NPC299180
0.7643	Intermediate Similarity	NPC196193
0.7638	Intermediate Similarity	NPC11554
0.7635	Intermediate Similarity	NPC23807
0.7634	Intermediate Similarity	NPC246760
0.7634	Intermediate Similarity	NPC232165
0.7634	Intermediate Similarity	NPC84999
0.7634	Intermediate Similarity	NPC469719
0.7632	Intermediate Similarity	NPC233467
0.7632	Intermediate Similarity	NPC325860
0.7632	Intermediate Similarity	NPC59692
0.7622	Intermediate Similarity	NPC137580
0.7622	Intermediate Similarity	NPC472804
0.7622	Intermediate Similarity	NPC477874
0.7622	Intermediate Similarity	NPC173569
0.7616	Intermediate Similarity	NPC158784
0.7612	Intermediate Similarity	NPC282409
0.7612	Intermediate Similarity	NPC469702
0.7612	Intermediate Similarity	NPC68339
0.7609	Intermediate Similarity	NPC128321
0.7606	Intermediate Similarity	NPC474453
0.7606	Intermediate Similarity	NPC138940
0.7603	Intermediate Similarity	NPC5155
0.7603	Intermediate Similarity	NPC3218
0.76	Intermediate Similarity	NPC179809
0.76	Intermediate Similarity	NPC212142
0.7597	Intermediate Similarity	NPC95716
0.7597	Intermediate Similarity	NPC322753
0.7594	Intermediate Similarity	NPC164649
0.7594	Intermediate Similarity	NPC48342
0.7594	Intermediate Similarity	NPC206205
0.7591	Intermediate Similarity	NPC474532
0.7589	Intermediate Similarity	NPC472590

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473047 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	240
0.1-0.2	897
0.2-0.3	1337
0.3-0.4	2732
0.4-0.5	2172
0.5-0.6	1283
0.6-0.7	454
0.7-0.8	46
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
0.7674	Intermediate Similarity	NPD7635	Approved
0.7594	Intermediate Similarity	NPD3091	Approved
0.7554	Intermediate Similarity	NPD2861	Phase 2
0.7554	Intermediate Similarity	NPD5736	Approved
0.7536	Intermediate Similarity	NPD3094	Phase 2
0.7518	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD3092	Approved
0.7483	Intermediate Similarity	NPD6674	Discontinued
0.7464	Intermediate Similarity	NPD6696	Suspended
0.7394	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7376	Intermediate Similarity	NPD4908	Phase 1
0.7368	Intermediate Similarity	NPD6671	Approved
0.7353	Intermediate Similarity	NPD4059	Approved
0.7353	Intermediate Similarity	NPD3095	Discontinued
0.7351	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD7266	Discontinued
0.7343	Intermediate Similarity	NPD6663	Approved
0.7315	Intermediate Similarity	NPD8166	Discontinued
0.7234	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD3019	Approved
0.7203	Intermediate Similarity	NPD4625	Phase 3
0.7176	Intermediate Similarity	NPD4750	Phase 3
0.7154	Intermediate Similarity	NPD2342	Discontinued
0.7143	Intermediate Similarity	NPD3020	Approved
0.7143	Intermediate Similarity	NPD7097	Phase 1
0.7143	Intermediate Similarity	NPD4749	Approved
0.712	Intermediate Similarity	NPD288	Approved
0.7101	Intermediate Similarity	NPD2932	Approved
0.708	Intermediate Similarity	NPD7741	Discontinued
0.7059	Intermediate Similarity	NPD7340	Approved
0.7051	Intermediate Similarity	NPD7458	Discontinued
0.7047	Intermediate Similarity	NPD6100	Approved
0.7047	Intermediate Similarity	NPD6099	Approved
0.7045	Intermediate Similarity	NPD3021	Approved
0.7045	Intermediate Similarity	NPD3022	Approved
0.704	Intermediate Similarity	NPD844	Approved
0.703	Intermediate Similarity	NPD7228	Approved
0.7027	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD5327	Phase 3
0.7021	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD5735	Approved
0.7	Intermediate Similarity	NPD1091	Approved
0.7	Intermediate Similarity	NPD1610	Phase 2
0.7	Intermediate Similarity	NPD5351	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD5350	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD4624	Approved
0.6981	Remote Similarity	NPD8455	Phase 2
0.698	Remote Similarity	NPD4108	Discontinued
0.6978	Remote Similarity	NPD5126	Approved
0.6978	Remote Similarity	NPD5125	Phase 3
0.6974	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.696	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD6353	Approved
0.694	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD4060	Phase 1
0.6939	Remote Similarity	NPD4140	Approved
0.6908	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD1809	Phase 2
0.6905	Remote Similarity	NPD2859	Approved
0.6905	Remote Similarity	NPD2860	Approved
0.6903	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD2606	Approved
0.6897	Remote Similarity	NPD2605	Approved
0.6887	Remote Similarity	NPD4726	Approved
0.6887	Remote Similarity	NPD4725	Approved
0.6887	Remote Similarity	NPD4721	Approved
0.6882	Remote Similarity	NPD8312	Approved
0.6882	Remote Similarity	NPD8313	Approved
0.688	Remote Similarity	NPD845	Approved
0.6879	Remote Similarity	NPD3705	Approved
0.6853	Remote Similarity	NPD8651	Approved
0.6849	Remote Similarity	NPD5155	Approved
0.6849	Remote Similarity	NPD5156	Approved
0.6846	Remote Similarity	NPD4097	Suspended
0.6838	Remote Similarity	NPD1398	Phase 1
0.6838	Remote Similarity	NPD7159	Clinical (unspecified phase)
0.6838	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6825	Remote Similarity	NPD2934	Approved
0.6825	Remote Similarity	NPD2933	Approved
0.6824	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD3620	Phase 2
0.6813	Remote Similarity	NPD37	Approved
0.681	Remote Similarity	NPD6234	Discontinued
0.6809	Remote Similarity	NPD3496	Discontinued
0.6809	Remote Similarity	NPD3026	Approved
0.6809	Remote Similarity	NPD3023	Approved
0.6806	Remote Similarity	NPD4339	Clinical (unspecified phase)
0.679	Remote Similarity	NPD4966	Approved
0.679	Remote Similarity	NPD4967	Phase 2
0.679	Remote Similarity	NPD4965	Approved
0.6788	Remote Similarity	NPD497	Approved
0.6786	Remote Similarity	NPD3025	Approved
0.6786	Remote Similarity	NPD4093	Discontinued
0.6786	Remote Similarity	NPD3024	Approved
0.6781	Remote Similarity	NPD3595	Approved
0.6781	Remote Similarity	NPD3594	Approved
0.6776	Remote Similarity	NPD5763	Approved
0.6776	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD5762	Approved
0.6769	Remote Similarity	NPD846	Approved
0.6769	Remote Similarity	NPD940	Approved
0.6761	Remote Similarity	NPD1201	Approved
0.6755	Remote Similarity	NPD7743	Approved
0.6755	Remote Similarity	NPD7742	Approved
0.6753	Remote Similarity	NPD7003	Approved
0.6738	Remote Similarity	NPD1751	Approved
0.6738	Remote Similarity	NPD4626	Approved
0.6735	Remote Similarity	NPD7095	Approved
0.6731	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD7041	Phase 2
0.6723	Remote Similarity	NPD6534	Approved
0.6723	Remote Similarity	NPD6535	Approved
0.6715	Remote Similarity	NPD498	Approved
0.6715	Remote Similarity	NPD496	Approved
0.6715	Remote Similarity	NPD495	Approved
0.6713	Remote Similarity	NPD2232	Approved
0.6713	Remote Similarity	NPD2230	Approved
0.6713	Remote Similarity	NPD2233	Approved
0.6712	Remote Similarity	NPD3636	Approved
0.6712	Remote Similarity	NPD3635	Approved
0.6712	Remote Similarity	NPD3637	Approved
0.6711	Remote Similarity	NPD5406	Approved
0.6711	Remote Similarity	NPD5408	Approved
0.6711	Remote Similarity	NPD5404	Approved
0.6711	Remote Similarity	NPD2238	Phase 2
0.6711	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD1613	Approved
0.6711	Remote Similarity	NPD5405	Approved
0.6705	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6704	Remote Similarity	NPD7700	Phase 2
0.6704	Remote Similarity	NPD7699	Phase 2
0.6691	Remote Similarity	NPD7325	Clinical (unspecified phase)
0.669	Remote Similarity	NPD1470	Approved
0.6689	Remote Similarity	NPD7119	Phase 2
0.6688	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD3787	Discontinued
0.6686	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5691	Approved
0.6667	Remote Similarity	NPD7240	Approved
0.6667	Remote Similarity	NPD1792	Phase 2
0.6667	Remote Similarity	NPD1653	Approved
0.6667	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD6823	Phase 2
0.6645	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6643	Remote Similarity	NPD1611	Approved
0.663	Remote Similarity	NPD6779	Approved
0.663	Remote Similarity	NPD6777	Approved
0.663	Remote Similarity	NPD6782	Approved
0.663	Remote Similarity	NPD6776	Approved
0.663	Remote Similarity	NPD6781	Approved
0.663	Remote Similarity	NPD6780	Approved
0.663	Remote Similarity	NPD6778	Approved
0.6627	Remote Similarity	NPD8127	Discontinued
0.6624	Remote Similarity	NPD7390	Discontinued
0.6623	Remote Similarity	NPD7037	Approved
0.6622	Remote Similarity	NPD3027	Phase 3
0.662	Remote Similarity	NPD5238	Clinical (unspecified phase)
0.662	Remote Similarity	NPD2286	Discontinued
0.662	Remote Similarity	NPD1778	Approved
0.6619	Remote Similarity	NPD7157	Approved
0.6619	Remote Similarity	NPD4198	Discontinued
0.6612	Remote Similarity	NPD7435	Discontinued
0.6612	Remote Similarity	NPD7696	Phase 3
0.6612	Remote Similarity	NPD7698	Approved
0.6612	Remote Similarity	NPD7697	Approved
0.6604	Remote Similarity	NPD4727	Phase 1
0.6603	Remote Similarity	NPD8131	Suspended
0.6599	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD1548	Phase 1
0.6594	Remote Similarity	NPD2229	Approved
0.6594	Remote Similarity	NPD2234	Approved
0.6594	Remote Similarity	NPD2228	Approved
0.6584	Remote Similarity	NPD7028	Phase 2
0.6582	Remote Similarity	NPD7447	Phase 1
0.6582	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6577	Remote Similarity	NPD3764	Approved
0.6576	Remote Similarity	NPD7871	Phase 2
0.6576	Remote Similarity	NPD7870	Phase 2
0.6567	Remote Similarity	NPD968	Approved
0.6565	Remote Similarity	NPD1242	Phase 1
0.6564	Remote Similarity	NPD5929	Approved
0.6561	Remote Similarity	NPD5058	Phase 3
0.6556	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6556	Remote Similarity	NPD5124	Phase 1
0.655	Remote Similarity	NPD7074	Phase 3
0.6549	Remote Similarity	NPD1357	Approved
0.6541	Remote Similarity	NPD6273	Approved
0.6541	Remote Similarity	NPD6090	Discontinued
0.6533	Remote Similarity	NPD8032	Phase 2
0.6533	Remote Similarity	NPD6405	Approved
0.6533	Remote Similarity	NPD6407	Approved
0.6531	Remote Similarity	NPD2195	Approved
0.6531	Remote Similarity	NPD6584	Phase 3
0.6531	Remote Similarity	NPD2194	Approved
0.6527	Remote Similarity	NPD6959	Discontinued
0.6525	Remote Similarity	NPD7644	Approved
0.6522	Remote Similarity	NPD1138	Approved
0.6519	Remote Similarity	NPD6143	Clinical (unspecified phase)

Structure

NPC473047 OpenBabel07101718192D 33 37 0 0 1 0 0 0 0 0999 V2000 -1.7321 0.0000 0.0000 C 0 0 0 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 1.2136 -2.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 1.5000 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 0.3586 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 -0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 6.0622 1.5000 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 0.8660 0.5000 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 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -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 1 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 4.3301 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 1 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 2 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 6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 2.3660 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 26 1 0 0 0 0 13 25 1 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 28 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 25 1 1 0 0 0 21 28 1 0 0 0 0 22 26 1 1 0 0 0 22 28 1 0 0 0 0 23 25 1 1 0 0 0 23 27 1 0 0 0 0 24 26 1 1 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 25 2 1 1 0 0 0 26 3 1 1 0 0 0 27 4 1 1 0 0 0 27 31 1 0 0 0 0 28 12 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3608571
ZINC

Physicochemical Properties

Molecular Weight:	458.30
ALogP:	-0.1723
MLogP:	3.99
XLogP:	5.543
# Rotatable Bonds:	11
Polar Surface Area:	79.15
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	33

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