NPASS Natural Product

Natural Product: NPC472617

Natural Product ID:	NPC472617
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C25H32O5
Standard InCHIKey:	PSTLLZRFPVSVAC-TWJITQDPSA-N
Standard InCHI:	InChI=1S/C25H32O5/c1-23(2)19-5-8-25(4)20(24(19,3)7-6-21(23)29)11-14-15-9-13(26)10-16(27)22(15)17(28)12-18(14)30-25/h12-13,19-20,26,28H,5-11H2,1-4H3/t13-,19+,20+,24+,25+/m1/s1
Canonical SMILES:	O[C@H]1CC(=O)c2c(C1)c1C[C@@H]3[C@](Oc1cc2O)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(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
NPO32870	penicillium funiculosum gwt2-24	Species	Aspergillaceae	Eukaryota				PMID[26046820]

Biological Activity

Activity Type	# Activity
IC50	5
MIC	2

Activity Type	# Activity
Cell Line	4
Organism	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	600	ug/ml	9322367
NPT1453	Organism	Influenza A virus (A/PR/8/34(H1N1))	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	IC50	>	200000	nM	18610999
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	50000	nM	19128055
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	50000	nM	20524638
NPT111	Cell Line	K562	Homo sapiens	IC50	>	50000	nM	17988095
NPT81	Cell Line	A549	Homo sapiens	IC50	>	50000	nM	10075777
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	600	ug/ml	20028108

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 NPC472617 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	314
0.1-0.2	1211
0.2-0.3	2180
0.3-0.4	4550
0.4-0.5	7270
0.5-0.6	4329
0.6-0.7	3952
0.7-0.8	4732
0.8-0.85	1676
0.85-0.9	640
0.9-0.95	34
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9673	High Similarity	NPC472618
0.943	High Similarity	NPC472622
0.9416	High Similarity	NPC272196
0.9367	High Similarity	NPC472621
0.9342	High Similarity	NPC470675
0.9342	High Similarity	NPC473131
0.9299	High Similarity	NPC473022
0.9236	High Similarity	NPC18380
0.9236	High Similarity	NPC137232
0.9231	High Similarity	NPC195167
0.9216	High Similarity	NPC478148
0.92	High Similarity	NPC117716
0.92	High Similarity	NPC470674
0.92	High Similarity	NPC470673
0.9177	High Similarity	NPC15374
0.9172	High Similarity	NPC292863
0.9172	High Similarity	NPC184326
0.9156	High Similarity	NPC87708
0.9139	High Similarity	NPC470676
0.9139	High Similarity	NPC473135
0.9139	High Similarity	NPC473132
0.913	High Similarity	NPC472619
0.9125	High Similarity	NPC125465
0.9119	High Similarity	NPC290160
0.9091	High Similarity	NPC474417
0.9091	High Similarity	NPC72958
0.9091	High Similarity	NPC149526
0.9091	High Similarity	NPC305965
0.9091	High Similarity	NPC232645
0.9045	High Similarity	NPC257166
0.9024	High Similarity	NPC294149
0.9018	High Similarity	NPC472620
0.9	High Similarity	NPC100849
0.9	High Similarity	NPC473009
0.9	High Similarity	NPC469395
0.8987	High Similarity	NPC51247
0.8987	High Similarity	NPC15815
0.8981	High Similarity	NPC4547
0.8974	High Similarity	NPC210942
0.8974	High Similarity	NPC472799
0.8974	High Similarity	NPC329844
0.8974	High Similarity	NPC121568
0.8974	High Similarity	NPC169990
0.8968	High Similarity	NPC178484
0.8961	High Similarity	NPC473016
0.8954	High Similarity	NPC300988
0.8954	High Similarity	NPC10990
0.8944	High Similarity	NPC473010
0.8944	High Similarity	NPC469664
0.8938	High Similarity	NPC473012
0.8931	High Similarity	NPC195136
0.8924	High Similarity	NPC281137
0.8924	High Similarity	NPC1796
0.8924	High Similarity	NPC475184
0.8924	High Similarity	NPC282390
0.891	High Similarity	NPC470337
0.891	High Similarity	NPC470338
0.891	High Similarity	NPC154683
0.891	High Similarity	NPC268992
0.891	High Similarity	NPC51824
0.891	High Similarity	NPC113608
0.891	High Similarity	NPC40356
0.8903	High Similarity	NPC472633
0.8903	High Similarity	NPC202595
0.8896	High Similarity	NPC106328
0.8896	High Similarity	NPC286074
0.8896	High Similarity	NPC54903
0.8896	High Similarity	NPC300307
0.8896	High Similarity	NPC35150
0.8889	High Similarity	NPC120857
0.8889	High Similarity	NPC85047
0.8889	High Similarity	NPC24136
0.8889	High Similarity	NPC127059
0.8889	High Similarity	NPC17274
0.8889	High Similarity	NPC285630
0.8889	High Similarity	NPC187282
0.8889	High Similarity	NPC290133
0.8889	High Similarity	NPC469394
0.8889	High Similarity	NPC251336
0.8882	High Similarity	NPC12461
0.8882	High Similarity	NPC476295
0.8875	High Similarity	NPC312273
0.8875	High Similarity	NPC301256
0.8868	High Similarity	NPC186113
0.8868	High Similarity	NPC239118
0.8868	High Similarity	NPC4950
0.8868	High Similarity	NPC105584
0.8861	High Similarity	NPC192587
0.8861	High Similarity	NPC164427
0.8846	High Similarity	NPC470569
0.8839	High Similarity	NPC100985
0.8839	High Similarity	NPC3642
0.8839	High Similarity	NPC471114
0.8839	High Similarity	NPC158338
0.8839	High Similarity	NPC97028
0.8839	High Similarity	NPC65589
0.8839	High Similarity	NPC288036
0.8839	High Similarity	NPC97029
0.8839	High Similarity	NPC329933
0.8834	High Similarity	NPC225419
0.8831	High Similarity	NPC473077
0.8831	High Similarity	NPC296998
0.8831	High Similarity	NPC34802
0.8831	High Similarity	NPC283234
0.8827	High Similarity	NPC316262
0.8827	High Similarity	NPC314653
0.8824	High Similarity	NPC131568
0.8824	High Similarity	NPC131579
0.8824	High Similarity	NPC271288
0.8824	High Similarity	NPC235217
0.8824	High Similarity	NPC470890
0.8824	High Similarity	NPC473014
0.882	High Similarity	NPC206605
0.882	High Similarity	NPC475106
0.882	High Similarity	NPC473961
0.8816	High Similarity	NPC310340
0.8812	High Similarity	NPC226462
0.8812	High Similarity	NPC321399
0.8812	High Similarity	NPC470810
0.8812	High Similarity	NPC98023
0.8812	High Similarity	NPC121647
0.8812	High Similarity	NPC186325
0.8812	High Similarity	NPC42965
0.8808	High Similarity	NPC477272
0.8808	High Similarity	NPC469818
0.8805	High Similarity	NPC208258
0.8805	High Similarity	NPC196448
0.8805	High Similarity	NPC158542
0.8797	High Similarity	NPC79375
0.8797	High Similarity	NPC55662
0.8797	High Similarity	NPC37253
0.8797	High Similarity	NPC166054
0.8797	High Similarity	NPC68727
0.879	High Similarity	NPC474843
0.879	High Similarity	NPC470340
0.879	High Similarity	NPC180944
0.8788	High Similarity	NPC118128
0.8788	High Similarity	NPC4200
0.8782	High Similarity	NPC188403
0.8782	High Similarity	NPC150928
0.8782	High Similarity	NPC471115
0.8782	High Similarity	NPC29777
0.8782	High Similarity	NPC470568
0.878	High Similarity	NPC20734
0.8774	High Similarity	NPC145467
0.8774	High Similarity	NPC7025
0.8774	High Similarity	NPC122894
0.8774	High Similarity	NPC256672
0.8774	High Similarity	NPC132592
0.8774	High Similarity	NPC27221
0.8774	High Similarity	NPC161191
0.8774	High Similarity	NPC160821
0.8773	High Similarity	NPC272502
0.8766	High Similarity	NPC470132
0.8766	High Similarity	NPC246948
0.8766	High Similarity	NPC470131
0.8766	High Similarity	NPC67805
0.8766	High Similarity	NPC470134
0.8766	High Similarity	NPC470647
0.8766	High Similarity	NPC142405
0.8766	High Similarity	NPC195621
0.8766	High Similarity	NPC176229
0.8766	High Similarity	NPC54577
0.8766	High Similarity	NPC301276
0.8766	High Similarity	NPC473078
0.8766	High Similarity	NPC88964
0.8766	High Similarity	NPC83357
0.8766	High Similarity	NPC109183
0.8766	High Similarity	NPC477955
0.8766	High Similarity	NPC111786
0.8766	High Similarity	NPC214774
0.8766	High Similarity	NPC20488
0.8766	High Similarity	NPC472629
0.8766	High Similarity	NPC312973
0.8766	High Similarity	NPC470133
0.8766	High Similarity	NPC267375
0.8766	High Similarity	NPC475052
0.8758	High Similarity	NPC214166
0.8758	High Similarity	NPC125894
0.8758	High Similarity	NPC316816
0.8758	High Similarity	NPC223812
0.8758	High Similarity	NPC77794
0.8758	High Similarity	NPC81697
0.8758	High Similarity	NPC85162
0.8758	High Similarity	NPC189552
0.8758	High Similarity	NPC478086
0.8758	High Similarity	NPC273467
0.8758	High Similarity	NPC185276
0.8758	High Similarity	NPC278249
0.8758	High Similarity	NPC107177
0.875	High Similarity	NPC156190
0.875	High Similarity	NPC18699
0.875	High Similarity	NPC55443
0.875	High Similarity	NPC210459
0.875	High Similarity	NPC474373
0.875	High Similarity	NPC85121
0.875	High Similarity	NPC177650
0.875	High Similarity	NPC51760
0.875	High Similarity	NPC258630
0.875	High Similarity	NPC166689

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472617 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	316
0.1-0.2	942
0.2-0.3	1621
0.3-0.4	2520
0.4-0.5	2009
0.5-0.6	1097
0.6-0.7	467
0.7-0.8	150
0.8-0.85	35
0.85-0.9	3
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9114	High Similarity	NPD6959	Discontinued
0.8797	High Similarity	NPD8443	Clinical (unspecified phase)
0.8616	High Similarity	NPD7819	Suspended
0.85	High Similarity	NPD2393	Clinical (unspecified phase)
0.8421	Intermediate Similarity	NPD6099	Approved
0.8421	Intermediate Similarity	NPD6100	Approved
0.8366	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8366	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8313	Intermediate Similarity	NPD4380	Phase 2
0.8312	Intermediate Similarity	NPD1549	Phase 2
0.8263	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8263	Intermediate Similarity	NPD6166	Phase 2
0.8263	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8263	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8261	Intermediate Similarity	NPD7411	Suspended
0.8232	Intermediate Similarity	NPD7075	Discontinued
0.821	Intermediate Similarity	NPD1934	Approved
0.8194	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8171	Intermediate Similarity	NPD7768	Phase 2
0.816	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8141	Intermediate Similarity	NPD2800	Approved
0.8118	Intermediate Similarity	NPD5844	Phase 1
0.8118	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8113	Intermediate Similarity	NPD2532	Approved
0.8113	Intermediate Similarity	NPD2534	Approved
0.8113	Intermediate Similarity	NPD2533	Approved
0.8107	Intermediate Similarity	NPD7473	Discontinued
0.8105	Intermediate Similarity	NPD6651	Approved
0.8089	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.807	Intermediate Similarity	NPD7074	Phase 3
0.8065	Intermediate Similarity	NPD2796	Approved
0.805	Intermediate Similarity	NPD7390	Discontinued
0.8024	Intermediate Similarity	NPD5494	Approved
0.8012	Intermediate Similarity	NPD3749	Approved
0.8012	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD7054	Approved
0.8	Intermediate Similarity	NPD1510	Phase 2
0.7988	Intermediate Similarity	NPD6801	Discontinued
0.7978	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7965	Intermediate Similarity	NPD7472	Approved
0.7929	Intermediate Similarity	NPD6232	Discontinued
0.7888	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7886	Intermediate Similarity	NPD8312	Approved
0.7886	Intermediate Similarity	NPD8313	Approved
0.7885	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7874	Intermediate Similarity	NPD7251	Discontinued
0.7871	Intermediate Similarity	NPD1607	Approved
0.7866	Intermediate Similarity	NPD6599	Discontinued
0.7862	Intermediate Similarity	NPD3750	Approved
0.7857	Intermediate Similarity	NPD1240	Approved
0.7844	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7831	Intermediate Similarity	NPD2801	Approved
0.7829	Intermediate Similarity	NPD7808	Phase 3
0.7826	Intermediate Similarity	NPD1511	Approved
0.7816	Intermediate Similarity	NPD6797	Phase 2
0.7805	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD6559	Discontinued
0.7738	Intermediate Similarity	NPD3882	Suspended
0.773	Intermediate Similarity	NPD1512	Approved
0.773	Intermediate Similarity	NPD6273	Approved
0.7727	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7714	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD7458	Discontinued
0.7697	Intermediate Similarity	NPD3226	Approved
0.7688	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7644	Intermediate Similarity	NPD3818	Discontinued
0.764	Intermediate Similarity	NPD4628	Phase 3
0.764	Intermediate Similarity	NPD7003	Approved
0.7627	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD5760	Phase 2
0.7619	Intermediate Similarity	NPD5761	Phase 2
0.7616	Intermediate Similarity	NPD5710	Approved
0.7616	Intermediate Similarity	NPD5711	Approved
0.7616	Intermediate Similarity	NPD3787	Discontinued
0.7607	Intermediate Similarity	NPD6799	Approved
0.7597	Intermediate Similarity	NPD4908	Phase 1
0.7581	Intermediate Similarity	NPD6776	Approved
0.7581	Intermediate Similarity	NPD6778	Approved
0.7581	Intermediate Similarity	NPD6782	Approved
0.7581	Intermediate Similarity	NPD6777	Approved
0.7581	Intermediate Similarity	NPD6779	Approved
0.7581	Intermediate Similarity	NPD6781	Approved
0.7581	Intermediate Similarity	NPD6780	Approved
0.7574	Intermediate Similarity	NPD3817	Phase 2
0.7562	Intermediate Similarity	NPD2346	Discontinued
0.7556	Intermediate Similarity	NPD8150	Discontinued
0.7553	Intermediate Similarity	NPD7696	Phase 3
0.7553	Intermediate Similarity	NPD7697	Approved
0.7553	Intermediate Similarity	NPD7435	Discontinued
0.7553	Intermediate Similarity	NPD7698	Approved
0.7548	Intermediate Similarity	NPD4625	Phase 3
0.7547	Intermediate Similarity	NPD3748	Approved
0.7543	Intermediate Similarity	NPD3751	Discontinued
0.7539	Intermediate Similarity	NPD8151	Discontinued
0.7528	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD1465	Phase 2
0.7513	Intermediate Similarity	NPD7870	Phase 2
0.7513	Intermediate Similarity	NPD7871	Phase 2
0.75	Intermediate Similarity	NPD1551	Phase 2
0.75	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4363	Phase 3
0.75	Intermediate Similarity	NPD4360	Phase 2
0.75	Intermediate Similarity	NPD2935	Discontinued
0.7473	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD5402	Approved
0.747	Intermediate Similarity	NPD5403	Approved
0.7468	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD5124	Phase 1
0.7443	Intermediate Similarity	NPD7228	Approved
0.7438	Intermediate Similarity	NPD2799	Discontinued
0.7414	Intermediate Similarity	NPD7229	Phase 3
0.7407	Intermediate Similarity	NPD6823	Phase 2
0.7401	Intermediate Similarity	NPD7286	Phase 2
0.7396	Intermediate Similarity	NPD7701	Phase 2
0.7391	Intermediate Similarity	NPD5405	Approved
0.7391	Intermediate Similarity	NPD5408	Approved
0.7391	Intermediate Similarity	NPD5406	Approved
0.7391	Intermediate Similarity	NPD5404	Approved
0.7386	Intermediate Similarity	NPD4749	Approved
0.7371	Intermediate Similarity	NPD7801	Approved
0.7371	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD7783	Phase 2
0.7365	Intermediate Similarity	NPD920	Approved
0.7363	Intermediate Similarity	NPD8434	Phase 2
0.7362	Intermediate Similarity	NPD1243	Approved
0.7355	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD37	Approved
0.7349	Intermediate Similarity	NPD5401	Approved
0.7326	Intermediate Similarity	NPD4966	Approved
0.7326	Intermediate Similarity	NPD4965	Approved
0.7326	Intermediate Similarity	NPD4967	Phase 2
0.732	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD7874	Approved
0.7318	Intermediate Similarity	NPD5953	Discontinued
0.7317	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD6535	Approved
0.7312	Intermediate Similarity	NPD6534	Approved
0.7302	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7287	Intermediate Similarity	NPD7699	Phase 2
0.7287	Intermediate Similarity	NPD7700	Phase 2
0.7257	Intermediate Similarity	NPD7199	Phase 2
0.7257	Intermediate Similarity	NPD8127	Discontinued
0.7255	Intermediate Similarity	NPD1610	Phase 2
0.7255	Intermediate Similarity	NPD1201	Approved
0.7247	Intermediate Similarity	NPD7177	Discontinued
0.7246	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD6234	Discontinued
0.724	Intermediate Similarity	NPD8320	Phase 1
0.724	Intermediate Similarity	NPD8319	Approved
0.7239	Intermediate Similarity	NPD2344	Approved
0.7234	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD7033	Discontinued
0.7213	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD8166	Discontinued
0.7209	Intermediate Similarity	NPD8455	Phase 2
0.7193	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD4361	Phase 2
0.7181	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD1470	Approved
0.7143	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD919	Approved
0.7143	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD8032	Phase 2
0.7115	Intermediate Similarity	NPD6696	Suspended
0.7097	Intermediate Similarity	NPD4287	Approved
0.7088	Intermediate Similarity	NPD7240	Approved
0.7088	Intermediate Similarity	NPD6104	Discontinued
0.7081	Intermediate Similarity	NPD943	Approved
0.7081	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD1613	Approved
0.7081	Intermediate Similarity	NPD4140	Approved
0.7079	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD3926	Phase 2
0.7077	Intermediate Similarity	NPD7584	Approved
0.7066	Intermediate Similarity	NPD2309	Approved
0.7063	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD2313	Discontinued
0.7063	Intermediate Similarity	NPD3268	Approved
0.7062	Intermediate Similarity	NPD1247	Approved
0.7052	Intermediate Similarity	NPD6844	Discontinued
0.7048	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD6674	Discontinued
0.7044	Intermediate Similarity	NPD6832	Phase 2
0.7037	Intermediate Similarity	NPD5735	Approved
0.7025	Intermediate Similarity	NPD2798	Approved
0.6995	Remote Similarity	NPD3658	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD3972	Approved
0.6987	Remote Similarity	NPD1608	Approved
0.6984	Remote Similarity	NPD6212	Phase 3
0.6984	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD6213	Phase 3
0.6981	Remote Similarity	NPD2861	Phase 2
0.6979	Remote Similarity	NPD8285	Discontinued
0.6975	Remote Similarity	NPD4060	Phase 1
0.6971	Remote Similarity	NPD4288	Approved
0.6962	Remote Similarity	NPD1203	Approved

Structure

NPC472617 OpenBabel07101718242D 30 34 0 0 1 0 0 0 0 0999 V2000 3.7229 -1.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 -0.5000 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 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 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 -3.4641 -3.0000 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 2 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 -1.7321 -2.0000 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 -2.5981 -0.5000 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 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 3.4641 -3.0000 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 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 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 23 1 0 0 0 0 2 23 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 26 1 1 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 22 1 0 0 0 0 16 22 1 0 0 0 0 16 27 2 0 0 0 0 17 22 2 0 0 0 0 17 28 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 1 0 0 0 20 24 1 6 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 29 2 0 0 0 0 24 3 1 1 0 0 0 25 4 1 6 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3581312
ZINC

Physicochemical Properties

Molecular Weight:	412.22
ALogP:	0.5499
MLogP:	3.66
XLogP:	2.262
# Rotatable Bonds:	6
Polar Surface Area:	83.83
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	30

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