NPASS Natural Product

Natural Product: NPC72513

Natural Product ID:	NPC72513
Common Name:	(5R)-5-[4-[(1S,5E)-5-[[(2S,3S)-3-Ethyloxiran-2-Yl]Methylidene]-1-Hydroxy-4-Oxocyclopent-2-En-1-Yl]Butyl]Oxolan-2-One
IUPAC Name:	(5R)-5-[4-[(1S,5E)-5-[[(2S,3S)-3-ethyloxiran-2-yl]methylidene]-1-hydroxy-4-oxocyclopent-2-en-1-yl]butyl]oxolan-2-one
Synonyms:
Molecular Formula:	C18H24O5
Standard InCHIKey:	FKIPWWBKMVLVII-OVUVEQRPSA-N
Standard InCHI:	InChI=1S/C18H24O5/c1-2-15-16(23-15)11-13-14(19)8-10-18(13,21)9-4-3-5-12-6-7-17(20)22-12/h8,10-12,15-16,21H,2-7,9H2,1H3/b13-11-/t12-,15+,16+,18+/m1/s1
Canonical SMILES:	CC[C@@H]1O[C@H]1/C=C1/C(=O)C=C[C@@]1(O)CCCC[C@@H]1CCC(=O)O1
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
NPO23751	Tectona philippinensis	Species	Lamiaceae	Eukaryota				PMID[18278870]

Biological Activity

Activity Type	# Activity
Others	12

Activity Type	# Activity
Organism	12

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	=	12	mm	27423480
NPT20	Organism	Candida albicans	Candida albicans	IZ	=	13	mm	20806907
NPT20	Organism	Candida albicans	Candida albicans	IZ	=	13	mm	19388705
NPT330	Organism	Trichophyton mentagrophytes	Trichophyton mentagrophytes	IZ	=	12	mm	19388705
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	=	12	mm	Open TG-GATES in vivo data: Hematology
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	IZ	=	12	mm	21761866
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	IZ	=	12	mm	17323993
NPT330	Organism	Trichophyton mentagrophytes	Trichophyton mentagrophytes	IZ	=	12	mm	10.6019/CHEMBL1201861

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 NPC72513 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	113
0.1-0.2	716
0.2-0.3	3064
0.3-0.4	6727
0.4-0.5	11430
0.5-0.6	5253
0.6-0.7	2693
0.7-0.8	841
0.8-0.85	47
0.85-0.9	5
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8864	High Similarity	NPC300312
0.8864	High Similarity	NPC111114
0.8864	High Similarity	NPC261607
0.8824	High Similarity	NPC125290
0.8667	High Similarity	NPC167219
0.8471	Intermediate Similarity	NPC85772
0.8434	Intermediate Similarity	NPC267231
0.8434	Intermediate Similarity	NPC108816
0.8434	Intermediate Similarity	NPC93763
0.8409	Intermediate Similarity	NPC160138
0.8391	Intermediate Similarity	NPC261380
0.8333	Intermediate Similarity	NPC71533
0.8333	Intermediate Similarity	NPC106510
0.8298	Intermediate Similarity	NPC141191
0.828	Intermediate Similarity	NPC230800
0.8256	Intermediate Similarity	NPC475690
0.8235	Intermediate Similarity	NPC223904
0.8222	Intermediate Similarity	NPC268298
0.8191	Intermediate Similarity	NPC169205
0.8182	Intermediate Similarity	NPC470755
0.8172	Intermediate Similarity	NPC304886
0.8161	Intermediate Similarity	NPC250315
0.8152	Intermediate Similarity	NPC469645
0.8152	Intermediate Similarity	NPC125674
0.8152	Intermediate Similarity	NPC469692
0.8152	Intermediate Similarity	NPC228451
0.8152	Intermediate Similarity	NPC475838
0.814	Intermediate Similarity	NPC325031
0.814	Intermediate Similarity	NPC141810
0.8132	Intermediate Similarity	NPC144133
0.8132	Intermediate Similarity	NPC179394
0.8132	Intermediate Similarity	NPC129419
0.8111	Intermediate Similarity	NPC476805
0.8095	Intermediate Similarity	NPC320630
0.8095	Intermediate Similarity	NPC116177
0.8095	Intermediate Similarity	NPC7563
0.809	Intermediate Similarity	NPC475461
0.809	Intermediate Similarity	NPC261721
0.809	Intermediate Similarity	NPC305475
0.8085	Intermediate Similarity	NPC185553
0.8068	Intermediate Similarity	NPC96259
0.8068	Intermediate Similarity	NPC141193
0.8068	Intermediate Similarity	NPC158756
0.8065	Intermediate Similarity	NPC469632
0.8065	Intermediate Similarity	NPC474247
0.8065	Intermediate Similarity	NPC121825
0.8046	Intermediate Similarity	NPC173609
0.8022	Intermediate Similarity	NPC295312
0.8021	Intermediate Similarity	NPC288876
0.8	Intermediate Similarity	NPC471462
0.8	Intermediate Similarity	NPC475703
0.8	Intermediate Similarity	NPC471738
0.7979	Intermediate Similarity	NPC90121
0.7979	Intermediate Similarity	NPC214694
0.7979	Intermediate Similarity	NPC193645
0.7979	Intermediate Similarity	NPC475659
0.7979	Intermediate Similarity	NPC275960
0.7979	Intermediate Similarity	NPC48803
0.7978	Intermediate Similarity	NPC165162
0.7978	Intermediate Similarity	NPC33570
0.7978	Intermediate Similarity	NPC215364
0.7978	Intermediate Similarity	NPC255307
0.7978	Intermediate Similarity	NPC21471
0.7976	Intermediate Similarity	NPC123360
0.7955	Intermediate Similarity	NPC169575
0.7955	Intermediate Similarity	NPC475947
0.7955	Intermediate Similarity	NPC318468
0.7955	Intermediate Similarity	NPC40746
0.7952	Intermediate Similarity	NPC476355
0.7938	Intermediate Similarity	NPC474339
0.7938	Intermediate Similarity	NPC164598
0.7938	Intermediate Similarity	NPC110443
0.7938	Intermediate Similarity	NPC46998
0.7938	Intermediate Similarity	NPC128733
0.7938	Intermediate Similarity	NPC185141
0.7938	Intermediate Similarity	NPC133907
0.7935	Intermediate Similarity	NPC475855
0.7912	Intermediate Similarity	NPC26078
0.7912	Intermediate Similarity	NPC475819
0.7912	Intermediate Similarity	NPC476803
0.7907	Intermediate Similarity	NPC617
0.7907	Intermediate Similarity	NPC473980
0.7907	Intermediate Similarity	NPC473981
0.7895	Intermediate Similarity	NPC279621
0.7895	Intermediate Similarity	NPC473859
0.7889	Intermediate Similarity	NPC469910
0.7889	Intermediate Similarity	NPC315395
0.7889	Intermediate Similarity	NPC316426
0.7889	Intermediate Similarity	NPC279859
0.7889	Intermediate Similarity	NPC38576
0.7889	Intermediate Similarity	NPC107787
0.7889	Intermediate Similarity	NPC122502
0.7889	Intermediate Similarity	NPC469483
0.7879	Intermediate Similarity	NPC474741
0.7879	Intermediate Similarity	NPC100487
0.7872	Intermediate Similarity	NPC477131
0.7872	Intermediate Similarity	NPC474035
0.7872	Intermediate Similarity	NPC140543
0.7872	Intermediate Similarity	NPC81386
0.7872	Intermediate Similarity	NPC474338
0.7865	Intermediate Similarity	NPC114979
0.7865	Intermediate Similarity	NPC191476
0.7865	Intermediate Similarity	NPC115786
0.7865	Intermediate Similarity	NPC476804
0.7849	Intermediate Similarity	NPC74103
0.7849	Intermediate Similarity	NPC150978
0.7849	Intermediate Similarity	NPC123177
0.7849	Intermediate Similarity	NPC20713
0.7849	Intermediate Similarity	NPC284185
0.7849	Intermediate Similarity	NPC70595
0.7826	Intermediate Similarity	NPC83423
0.7826	Intermediate Similarity	NPC51358
0.7826	Intermediate Similarity	NPC106040
0.7826	Intermediate Similarity	NPC115179
0.7816	Intermediate Similarity	NPC302426
0.7802	Intermediate Similarity	NPC237540
0.7791	Intermediate Similarity	NPC475699
0.7791	Intermediate Similarity	NPC192006
0.7791	Intermediate Similarity	NPC128276
0.7791	Intermediate Similarity	NPC471465
0.7791	Intermediate Similarity	NPC196653
0.7789	Intermediate Similarity	NPC270013
0.7789	Intermediate Similarity	NPC14961
0.7778	Intermediate Similarity	NPC11804
0.7778	Intermediate Similarity	NPC78089
0.7766	Intermediate Similarity	NPC475302
0.7766	Intermediate Similarity	NPC135776
0.7765	Intermediate Similarity	NPC271070
0.7755	Intermediate Similarity	NPC474742
0.7753	Intermediate Similarity	NPC215294
0.7753	Intermediate Similarity	NPC473390
0.7753	Intermediate Similarity	NPC161045
0.7753	Intermediate Similarity	NPC39588
0.7753	Intermediate Similarity	NPC131669
0.7753	Intermediate Similarity	NPC16488
0.7742	Intermediate Similarity	NPC469368
0.7742	Intermediate Similarity	NPC253144
0.7742	Intermediate Similarity	NPC77337
0.7742	Intermediate Similarity	NPC62815
0.7738	Intermediate Similarity	NPC140287
0.7727	Intermediate Similarity	NPC281949
0.7727	Intermediate Similarity	NPC24417
0.7727	Intermediate Similarity	NPC286229
0.7727	Intermediate Similarity	NPC471325
0.7727	Intermediate Similarity	NPC301477
0.7727	Intermediate Similarity	NPC25684
0.7717	Intermediate Similarity	NPC469653
0.7717	Intermediate Similarity	NPC471047
0.7717	Intermediate Similarity	NPC469628
0.7717	Intermediate Similarity	NPC473658
0.7717	Intermediate Similarity	NPC475902
0.7717	Intermediate Similarity	NPC469631
0.7717	Intermediate Similarity	NPC475906
0.7711	Intermediate Similarity	NPC163003
0.7708	Intermediate Similarity	NPC473291
0.7708	Intermediate Similarity	NPC476315
0.7701	Intermediate Similarity	NPC264227
0.7701	Intermediate Similarity	NPC472965
0.7701	Intermediate Similarity	NPC470239
0.7701	Intermediate Similarity	NPC19841
0.7701	Intermediate Similarity	NPC470244
0.7701	Intermediate Similarity	NPC63649
0.7701	Intermediate Similarity	NPC270126
0.7701	Intermediate Similarity	NPC178277
0.77	Intermediate Similarity	NPC203659
0.7692	Intermediate Similarity	NPC50637
0.7692	Intermediate Similarity	NPC150755
0.7692	Intermediate Similarity	NPC284902
0.7692	Intermediate Similarity	NPC234038
0.7684	Intermediate Similarity	NPC470010
0.7684	Intermediate Similarity	NPC262133
0.7684	Intermediate Similarity	NPC53685
0.7684	Intermediate Similarity	NPC323008
0.7684	Intermediate Similarity	NPC476267
0.7684	Intermediate Similarity	NPC198853
0.7684	Intermediate Similarity	NPC470013
0.7684	Intermediate Similarity	NPC57405
0.7684	Intermediate Similarity	NPC303942
0.7677	Intermediate Similarity	NPC149371
0.7674	Intermediate Similarity	NPC470240
0.7674	Intermediate Similarity	NPC187568
0.7674	Intermediate Similarity	NPC57744
0.7674	Intermediate Similarity	NPC65603
0.7674	Intermediate Similarity	NPC476794
0.7674	Intermediate Similarity	NPC41780
0.766	Intermediate Similarity	NPC476705
0.766	Intermediate Similarity	NPC133698
0.7647	Intermediate Similarity	NPC226669
0.7647	Intermediate Similarity	NPC193351
0.7647	Intermediate Similarity	NPC138408
0.7647	Intermediate Similarity	NPC155587
0.764	Intermediate Similarity	NPC26624
0.764	Intermediate Similarity	NPC229825
0.764	Intermediate Similarity	NPC474252
0.7634	Intermediate Similarity	NPC32922
0.7634	Intermediate Similarity	NPC14901
0.7634	Intermediate Similarity	NPC166919
0.7634	Intermediate Similarity	NPC78008
0.7634	Intermediate Similarity	NPC130359
0.7634	Intermediate Similarity	NPC205548

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC72513 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	123
0.1-0.2	1256
0.2-0.3	3551
0.3-0.4	2850
0.4-0.5	916
0.5-0.6	379
0.6-0.7	64
0.7-0.8	22
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
0.7979	Intermediate Similarity	NPD1698	Clinical (unspecified phase)
0.7935	Intermediate Similarity	NPD5785	Approved
0.7778	Intermediate Similarity	NPD5363	Approved
0.7444	Intermediate Similarity	NPD5209	Approved
0.7444	Intermediate Similarity	NPD4269	Approved
0.7444	Intermediate Similarity	NPD4270	Approved
0.7379	Intermediate Similarity	NPD7899	Clinical (unspecified phase)
0.7363	Intermediate Similarity	NPD7154	Phase 3
0.7363	Intermediate Similarity	NPD5362	Discontinued
0.7333	Intermediate Similarity	NPD5369	Approved
0.7333	Intermediate Similarity	NPD6371	Approved
0.7312	Intermediate Similarity	NPD5786	Approved
0.7263	Intermediate Similarity	NPD1695	Approved
0.7222	Intermediate Similarity	NPD4252	Approved
0.7204	Intermediate Similarity	NPD1733	Clinical (unspecified phase)
0.7204	Intermediate Similarity	NPD1694	Approved
0.7195	Intermediate Similarity	NPD2685	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD6698	Approved
0.7188	Intermediate Similarity	NPD46	Approved
0.7143	Intermediate Similarity	NPD5282	Discontinued
0.7091	Intermediate Similarity	NPD7115	Discovery
0.703	Intermediate Similarity	NPD4225	Approved
0.6837	Remote Similarity	NPD7838	Discovery
0.6813	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD7983	Approved
0.6735	Remote Similarity	NPD5370	Suspended
0.6703	Remote Similarity	NPD4756	Discovery
0.6702	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.67	Remote Similarity	NPD5778	Approved
0.67	Remote Similarity	NPD5779	Approved
0.6699	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4821	Approved
0.6667	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4819	Approved
0.6667	Remote Similarity	NPD4820	Approved
0.6667	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4822	Approved
0.6632	Remote Similarity	NPD5332	Approved
0.6632	Remote Similarity	NPD5331	Approved
0.66	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.6598	Remote Similarity	NPD4249	Approved
0.6596	Remote Similarity	NPD4790	Discontinued
0.6531	Remote Similarity	NPD4250	Approved
0.6531	Remote Similarity	NPD4251	Approved
0.6526	Remote Similarity	NPD6435	Approved
0.6505	Remote Similarity	NPD7839	Suspended
0.6484	Remote Similarity	NPD8039	Approved
0.6452	Remote Similarity	NPD4268	Approved
0.6452	Remote Similarity	NPD4271	Approved
0.6415	Remote Similarity	NPD5344	Discontinued
0.64	Remote Similarity	NPD6101	Approved
0.64	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6392	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6354	Remote Similarity	NPD4800	Clinical (unspecified phase)
0.6339	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6327	Remote Similarity	NPD1696	Phase 3
0.6322	Remote Similarity	NPD7331	Phase 2
0.6321	Remote Similarity	NPD6648	Approved
0.6316	Remote Similarity	NPD5368	Approved
0.6303	Remote Similarity	NPD7642	Approved
0.6275	Remote Similarity	NPD7637	Suspended
0.6275	Remote Similarity	NPD6411	Approved
0.6214	Remote Similarity	NPD6399	Phase 3
0.6182	Remote Similarity	NPD6008	Approved
0.6168	Remote Similarity	NPD7639	Approved
0.6168	Remote Similarity	NPD7640	Approved
0.6163	Remote Similarity	NPD2664	Clinical (unspecified phase)
0.6147	Remote Similarity	NPD6647	Phase 2
0.614	Remote Similarity	NPD6053	Discontinued
0.6134	Remote Similarity	NPD8517	Approved
0.6134	Remote Similarity	NPD8515	Approved
0.6134	Remote Similarity	NPD8516	Approved
0.6134	Remote Similarity	NPD8513	Phase 3
0.6106	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.61	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.61	Remote Similarity	NPD4519	Discontinued
0.61	Remote Similarity	NPD4623	Approved
0.6095	Remote Similarity	NPD5695	Phase 3
0.6095	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6075	Remote Similarity	NPD5696	Approved
0.6075	Remote Similarity	NPD7638	Approved
0.6071	Remote Similarity	NPD6686	Approved
0.6023	Remote Similarity	NPD7341	Phase 2
0.6019	Remote Similarity	NPD5207	Approved
0.6018	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6	Remote Similarity	NPD7748	Approved
0.5982	Remote Similarity	NPD5697	Approved
0.5981	Remote Similarity	NPD7902	Approved
0.5981	Remote Similarity	NPD6083	Phase 2
0.5981	Remote Similarity	NPD6084	Phase 2
0.598	Remote Similarity	NPD6903	Approved
0.5962	Remote Similarity	NPD5693	Phase 1
0.5962	Remote Similarity	NPD5284	Approved
0.5962	Remote Similarity	NPD5281	Approved
0.5955	Remote Similarity	NPD3704	Approved
0.5941	Remote Similarity	NPD7334	Approved
0.5941	Remote Similarity	NPD5330	Approved
0.5941	Remote Similarity	NPD6684	Approved
0.5941	Remote Similarity	NPD7521	Approved
0.5941	Remote Similarity	NPD7146	Approved
0.5941	Remote Similarity	NPD6409	Approved
0.5932	Remote Similarity	NPD7500	Approved
0.593	Remote Similarity	NPD4246	Clinical (unspecified phase)
0.5929	Remote Similarity	NPD6881	Approved
0.5929	Remote Similarity	NPD6899	Approved
0.5929	Remote Similarity	NPD6011	Approved
0.5913	Remote Similarity	NPD6649	Approved
0.5913	Remote Similarity	NPD6650	Approved
0.5913	Remote Similarity	NPD7116	Clinical (unspecified phase)
0.5913	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.5909	Remote Similarity	NPD3197	Phase 1
0.5902	Remote Similarity	NPD7830	Approved
0.5902	Remote Similarity	NPD7829	Approved
0.5889	Remote Similarity	NPD4247	Clinical (unspecified phase)
0.5887	Remote Similarity	NPD8074	Phase 3
0.5877	Remote Similarity	NPD6413	Approved
0.5877	Remote Similarity	NPD6014	Approved
0.5877	Remote Similarity	NPD6013	Approved
0.5877	Remote Similarity	NPD6012	Approved
0.5854	Remote Similarity	NPD3172	Approved
0.5849	Remote Similarity	NPD6001	Approved
0.5841	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.5826	Remote Similarity	NPD7102	Approved
0.5826	Remote Similarity	NPD2067	Discontinued
0.5826	Remote Similarity	NPD6883	Approved
0.5826	Remote Similarity	NPD7290	Approved
0.5825	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.5825	Remote Similarity	NPD5737	Approved
0.5825	Remote Similarity	NPD6672	Approved
0.5816	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.5816	Remote Similarity	NPD4695	Discontinued
0.581	Remote Similarity	NPD7515	Phase 2
0.5806	Remote Similarity	NPD8273	Phase 1
0.5794	Remote Similarity	NPD4629	Approved
0.5794	Remote Similarity	NPD5210	Approved
0.5789	Remote Similarity	NPD7320	Approved
0.5784	Remote Similarity	NPD3618	Phase 1
0.5784	Remote Similarity	NPD6422	Discontinued
0.5783	Remote Similarity	NPD3195	Phase 2
0.5783	Remote Similarity	NPD4266	Approved
0.5783	Remote Similarity	NPD3196	Approved
0.5783	Remote Similarity	NPD3194	Approved
0.5778	Remote Similarity	NPD6108	Clinical (unspecified phase)
0.5776	Remote Similarity	NPD6847	Approved
0.5776	Remote Similarity	NPD6869	Approved
0.5776	Remote Similarity	NPD6617	Approved
0.5776	Remote Similarity	NPD8130	Phase 1
0.5773	Remote Similarity	NPD3732	Approved
0.5766	Remote Similarity	NPD5211	Phase 2
0.5766	Remote Similarity	NPD7632	Discontinued
0.5752	Remote Similarity	NPD5739	Approved
0.5752	Remote Similarity	NPD6402	Approved
0.5752	Remote Similarity	NPD7128	Approved
0.5752	Remote Similarity	NPD6675	Approved
0.5743	Remote Similarity	NPD3666	Approved
0.5743	Remote Similarity	NPD3665	Phase 1
0.5743	Remote Similarity	NPD3133	Approved
0.5739	Remote Similarity	NPD6372	Approved
0.5739	Remote Similarity	NPD6373	Approved
0.5738	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.5728	Remote Similarity	NPD3573	Approved
0.5726	Remote Similarity	NPD8297	Approved
0.5726	Remote Similarity	NPD7492	Approved
0.5726	Remote Similarity	NPD6882	Approved
0.5702	Remote Similarity	NPD5701	Approved
0.5701	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.5701	Remote Similarity	NPD7900	Approved
0.57	Remote Similarity	NPD3667	Approved
0.568	Remote Similarity	NPD6616	Approved
0.5664	Remote Similarity	NPD5141	Approved
0.566	Remote Similarity	NPD5694	Approved
0.566	Remote Similarity	NPD6079	Approved
0.5656	Remote Similarity	NPD6319	Approved
0.5656	Remote Similarity	NPD6054	Approved
0.5652	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.5644	Remote Similarity	NPD6110	Phase 1
0.5641	Remote Similarity	NPD2204	Approved
0.5641	Remote Similarity	NPD7601	Clinical (unspecified phase)
0.5635	Remote Similarity	NPD7078	Approved
0.5631	Remote Similarity	NPD5279	Phase 3
0.5631	Remote Similarity	NPD5690	Phase 2
0.5619	Remote Similarity	NPD6904	Approved
0.5619	Remote Similarity	NPD6080	Approved
0.5619	Remote Similarity	NPD6673	Approved
0.5619	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.5619	Remote Similarity	NPD4753	Phase 2
0.561	Remote Similarity	NPD6016	Approved
0.561	Remote Similarity	NPD6015	Approved
0.5607	Remote Similarity	NPD5781	Clinical (unspecified phase)
0.5606	Remote Similarity	NPD7966	Clinical (unspecified phase)

Structure

NPC72513 OpenBabel07101719242D 23 25 0 0 1 0 0 0 0 0999 V2000 -1.5302 -4.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 -3.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 0.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -0.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0987 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5385 -1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2327 -0.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 -2.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8962 -1.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 -1.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5302 -3.0269 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3962 -2.5269 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4895 -0.7473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5599 -2.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7464 -0.0782 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 -1.5302 -2.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 18 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 12 5 1 6 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 2 1 1 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 11 1 6 0 0 0 16 23 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	24861911
ChEMBL	CHEMBL443941
ZINC

Physicochemical Properties

Molecular Weight:	320.16
ALogP:	-1.8704
MLogP:	2.89
XLogP:	1.585
# Rotatable Bonds:	9
Polar Surface Area:	76.13
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	23

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