NPASS Natural Product

Natural Product: NPC217725

Natural Product ID:	NPC217725
Common Name:	Rubrenolide
IUPAC Name:	(3S,5R)-5-dec-9-enyl-3-[(2R)-2,3-dihydroxypropyl]oxolan-2-one
Synonyms:	Rubrenolide
Molecular Formula:	C17H30O4
Standard InCHIKey:	SGQLBAQDXUEXPK-ARFHVFGLSA-N
Standard InCHI:	InChI=1S/C17H30O4/c1-2-3-4-5-6-7-8-9-10-16-12-14(17(20)21-16)11-15(19)13-18/h2,14-16,18-19H,1,3-13H2/t14-,15+,16+/m0/s1
Canonical SMILES:	C=CCCCCCCCC[C@H]1OC(=O)[C@H](C1)C[C@H](CO)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
NPO32696	tropical trees.	NA	NA	NA				PMID[20886871]

Biological Activity

Activity Type	# Activity
MIC	16

Activity Type	# Activity
Organism	16

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	8	ug/ml	18443128
NPT188	Organism	Candida parapsilosis	Candida parapsilosis	MIC	=	16	ug/ml	10.6019/CHEMBL1201861
NPT188	Organism	Candida parapsilosis	Candida parapsilosis	MIC	=	32	ug/ml	10.6019/CHEMBL1201861
NPT554	Organism	Candida glabrata	Candida glabrata	MIC	=	32	ug/ml	10.6019/CHEMBL1201861
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	MIC	=	4	ug/ml	10.6019/CHEMBL1201861
NPT329	Organism	Trichophyton rubrum	Trichophyton rubrum	MIC	=	8	ug/ml	10.6019/CHEMBL1201861
NPT330	Organism	Trichophyton mentagrophytes	Trichophyton mentagrophytes	MIC	=	64	ug/ml	10.6019/CHEMBL1201861
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	64	ug/ml	10.6019/CHEMBL1201861
NPT3665	Organism	Cryptococcus bacillisporus	Cryptococcus gattii	MIC	=	64	ug/ml	10.6019/CHEMBL1201861
NPT330	Organism	Trichophyton mentagrophytes	Trichophyton mentagrophytes	MIC	=	256	ug/ml	10.6019/CHEMBL1201861
NPT1819	Organism	Microsporum canis	Arthroderma otae	MIC	=	16	ug/ml	11754614
NPT1819	Organism	Microsporum canis	Arthroderma otae	MIC	=	128	ug/ml	11754614
NPT327	Organism	Microsporum gypseum	Microsporum gypseum	MIC	=	256	ug/ml	11754614
NPT327	Organism	Microsporum gypseum	Microsporum gypseum	MIC	=	16	ug/ml	11754614
NPT329	Organism	Trichophyton rubrum	Trichophyton rubrum	MIC	=	8	ug/ml	15974623
NPT329	Organism	Trichophyton rubrum	Trichophyton rubrum	MIC	=	16	ug/ml	16872130

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 NPC217725 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	100
0.1-0.2	910
0.2-0.3	3778
0.3-0.4	10404
0.4-0.5	6708
0.5-0.6	6047
0.6-0.7	2555
0.7-0.8	374
0.8-0.85	11
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8904	High Similarity	NPC81052
0.8553	High Similarity	NPC469495
0.8442	Intermediate Similarity	NPC209995
0.8333	Intermediate Similarity	NPC200446
0.8272	Intermediate Similarity	NPC475206
0.8219	Intermediate Similarity	NPC28526
0.8193	Intermediate Similarity	NPC202672
0.8148	Intermediate Similarity	NPC3464
0.8148	Intermediate Similarity	NPC151176
0.8148	Intermediate Similarity	NPC475963
0.8077	Intermediate Similarity	NPC11796
0.8077	Intermediate Similarity	NPC218817
0.8072	Intermediate Similarity	NPC186148
0.7976	Intermediate Similarity	NPC58219
0.7976	Intermediate Similarity	NPC177629
0.7952	Intermediate Similarity	NPC475019
0.7952	Intermediate Similarity	NPC474949
0.7927	Intermediate Similarity	NPC474780
0.7907	Intermediate Similarity	NPC12172
0.7907	Intermediate Similarity	NPC30515
0.7907	Intermediate Similarity	NPC208886
0.7907	Intermediate Similarity	NPC184463
0.7882	Intermediate Similarity	NPC307411
0.7882	Intermediate Similarity	NPC92974
0.7831	Intermediate Similarity	NPC47958
0.7831	Intermediate Similarity	NPC149725
0.7831	Intermediate Similarity	NPC329749
0.7831	Intermediate Similarity	NPC304509
0.7816	Intermediate Similarity	NPC81419
0.7816	Intermediate Similarity	NPC475912
0.7816	Intermediate Similarity	NPC179746
0.7816	Intermediate Similarity	NPC212486
0.7791	Intermediate Similarity	NPC65359
0.7791	Intermediate Similarity	NPC51004
0.7738	Intermediate Similarity	NPC477993
0.7738	Intermediate Similarity	NPC477994
0.7738	Intermediate Similarity	NPC474762
0.7738	Intermediate Similarity	NPC476015
0.7727	Intermediate Similarity	NPC81386
0.7727	Intermediate Similarity	NPC474035
0.7701	Intermediate Similarity	NPC469627
0.7674	Intermediate Similarity	NPC173926
0.7674	Intermediate Similarity	NPC474032
0.7647	Intermediate Similarity	NPC179659
0.764	Intermediate Similarity	NPC107476
0.764	Intermediate Similarity	NPC36954
0.764	Intermediate Similarity	NPC14961
0.764	Intermediate Similarity	NPC270013
0.7619	Intermediate Similarity	NPC21469
0.7614	Intermediate Similarity	NPC476300
0.76	Intermediate Similarity	NPC82315
0.759	Intermediate Similarity	NPC11620
0.759	Intermediate Similarity	NPC111409
0.759	Intermediate Similarity	NPC128246
0.7586	Intermediate Similarity	NPC474323
0.7586	Intermediate Similarity	NPC474761
0.7586	Intermediate Similarity	NPC476004
0.7586	Intermediate Similarity	NPC478004
0.7586	Intermediate Similarity	NPC206614
0.7586	Intermediate Similarity	NPC473619
0.7586	Intermediate Similarity	NPC158388
0.7586	Intermediate Similarity	NPC478003
0.7564	Intermediate Similarity	NPC472966
0.7561	Intermediate Similarity	NPC191711
0.7561	Intermediate Similarity	NPC126248
0.7558	Intermediate Similarity	NPC473715
0.7529	Intermediate Similarity	NPC470242
0.7528	Intermediate Similarity	NPC190294
0.75	Intermediate Similarity	NPC474776
0.75	Intermediate Similarity	NPC472958
0.75	Intermediate Similarity	NPC472957
0.75	Intermediate Similarity	NPC475881
0.75	Intermediate Similarity	NPC473321
0.75	Intermediate Similarity	NPC70251
0.7471	Intermediate Similarity	NPC295312
0.7471	Intermediate Similarity	NPC473564
0.7471	Intermediate Similarity	NPC474951
0.7468	Intermediate Similarity	NPC471491
0.7442	Intermediate Similarity	NPC248602
0.7439	Intermediate Similarity	NPC103634
0.7439	Intermediate Similarity	NPC51507
0.7436	Intermediate Similarity	NPC473775
0.7436	Intermediate Similarity	NPC51249
0.7436	Intermediate Similarity	NPC473699
0.7436	Intermediate Similarity	NPC475232
0.7436	Intermediate Similarity	NPC474100
0.7436	Intermediate Similarity	NPC475260
0.7416	Intermediate Similarity	NPC162205
0.7416	Intermediate Similarity	NPC295204
0.7416	Intermediate Similarity	NPC475788
0.7416	Intermediate Similarity	NPC273579
0.7416	Intermediate Similarity	NPC288240
0.7412	Intermediate Similarity	NPC137033
0.7407	Intermediate Similarity	NPC475616
0.7407	Intermediate Similarity	NPC3852
0.7391	Intermediate Similarity	NPC474213
0.7386	Intermediate Similarity	NPC473448
0.7386	Intermediate Similarity	NPC313670
0.7386	Intermediate Similarity	NPC475855
0.7386	Intermediate Similarity	NPC153853
0.7381	Intermediate Similarity	NPC250315
0.7381	Intermediate Similarity	NPC239308
0.7368	Intermediate Similarity	NPC209327
0.7368	Intermediate Similarity	NPC273508
0.7363	Intermediate Similarity	NPC476315
0.7363	Intermediate Similarity	NPC158416
0.7363	Intermediate Similarity	NPC21302
0.7363	Intermediate Similarity	NPC11396
0.7363	Intermediate Similarity	NPC470883
0.7363	Intermediate Similarity	NPC76862
0.7363	Intermediate Similarity	NPC256227
0.7363	Intermediate Similarity	NPC476009
0.7363	Intermediate Similarity	NPC473859
0.7363	Intermediate Similarity	NPC39859
0.7356	Intermediate Similarity	NPC281516
0.7356	Intermediate Similarity	NPC207114
0.7356	Intermediate Similarity	NPC201046
0.7356	Intermediate Similarity	NPC217983
0.7356	Intermediate Similarity	NPC153805
0.7349	Intermediate Similarity	NPC470241
0.734	Intermediate Similarity	NPC225353
0.734	Intermediate Similarity	NPC474747
0.7333	Intermediate Similarity	NPC57405
0.7333	Intermediate Similarity	NPC303942
0.7326	Intermediate Similarity	NPC187661
0.7326	Intermediate Similarity	NPC164393
0.7326	Intermediate Similarity	NPC162071
0.7317	Intermediate Similarity	NPC19841
0.7308	Intermediate Similarity	NPC474590
0.7303	Intermediate Similarity	NPC329952
0.7303	Intermediate Similarity	NPC475925
0.7294	Intermediate Similarity	NPC224386
0.7294	Intermediate Similarity	NPC194859
0.7283	Intermediate Similarity	NPC17326
0.7283	Intermediate Similarity	NPC40812
0.7283	Intermediate Similarity	NPC134454
0.7283	Intermediate Similarity	NPC328562
0.7283	Intermediate Similarity	NPC471150
0.7283	Intermediate Similarity	NPC323421
0.7273	Intermediate Similarity	NPC199557
0.7273	Intermediate Similarity	NPC38392
0.7263	Intermediate Similarity	NPC475945
0.7263	Intermediate Similarity	NPC475871
0.7263	Intermediate Similarity	NPC110989
0.7262	Intermediate Similarity	NPC89555
0.7262	Intermediate Similarity	NPC474252
0.7253	Intermediate Similarity	NPC475659
0.7253	Intermediate Similarity	NPC471141
0.7253	Intermediate Similarity	NPC472873
0.7253	Intermediate Similarity	NPC304886
0.7253	Intermediate Similarity	NPC475900
0.725	Intermediate Similarity	NPC228411
0.7241	Intermediate Similarity	NPC190753
0.7241	Intermediate Similarity	NPC5130
0.7241	Intermediate Similarity	NPC474765
0.7241	Intermediate Similarity	NPC160138
0.7241	Intermediate Similarity	NPC477959
0.7241	Intermediate Similarity	NPC118601
0.7241	Intermediate Similarity	NPC231889
0.7237	Intermediate Similarity	NPC271921
0.7237	Intermediate Similarity	NPC148192
0.7237	Intermediate Similarity	NPC104537
0.7237	Intermediate Similarity	NPC127091
0.7237	Intermediate Similarity	NPC22101
0.7237	Intermediate Similarity	NPC286842
0.7237	Intermediate Similarity	NPC469925
0.7237	Intermediate Similarity	NPC330426
0.7234	Intermediate Similarity	NPC47880
0.7234	Intermediate Similarity	NPC308824
0.7234	Intermediate Similarity	NPC476270
0.7229	Intermediate Similarity	NPC258965
0.7229	Intermediate Similarity	NPC156658
0.7229	Intermediate Similarity	NPC472948
0.7229	Intermediate Similarity	NPC474981
0.7222	Intermediate Similarity	NPC125674
0.7222	Intermediate Similarity	NPC228451
0.7222	Intermediate Similarity	NPC475838
0.7209	Intermediate Similarity	NPC322529
0.7209	Intermediate Similarity	NPC255307
0.7204	Intermediate Similarity	NPC83895
0.7204	Intermediate Similarity	NPC473326
0.7204	Intermediate Similarity	NPC187761
0.7204	Intermediate Similarity	NPC187268
0.72	Intermediate Similarity	NPC250836
0.7195	Intermediate Similarity	NPC470014
0.7191	Intermediate Similarity	NPC54065
0.7191	Intermediate Similarity	NPC316228
0.7191	Intermediate Similarity	NPC144133
0.7191	Intermediate Similarity	NPC19087
0.7191	Intermediate Similarity	NPC297474
0.7191	Intermediate Similarity	NPC246173
0.7191	Intermediate Similarity	NPC179394
0.7188	Intermediate Similarity	NPC203659
0.7179	Intermediate Similarity	NPC472955
0.7179	Intermediate Similarity	NPC42526
0.7176	Intermediate Similarity	NPC257358
0.7176	Intermediate Similarity	NPC272814
0.7176	Intermediate Similarity	NPC52923
0.7176	Intermediate Similarity	NPC52609
0.7176	Intermediate Similarity	NPC474472

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC217725 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	111
0.1-0.2	1754
0.2-0.3	3907
0.3-0.4	2255
0.4-0.5	641
0.5-0.6	415
0.6-0.7	69
0.7-0.8	9
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
0.75	Intermediate Similarity	NPD7983	Approved
0.747	Intermediate Similarity	NPD6435	Approved
0.7229	Intermediate Similarity	NPD5368	Approved
0.7191	Intermediate Similarity	NPD6698	Approved
0.7191	Intermediate Similarity	NPD46	Approved
0.7143	Intermediate Similarity	NPD5369	Approved
0.7126	Intermediate Similarity	NPD4249	Approved
0.7045	Intermediate Similarity	NPD4250	Approved
0.7045	Intermediate Similarity	NPD4251	Approved
0.6977	Remote Similarity	NPD7154	Phase 3
0.6932	Remote Similarity	NPD5786	Approved
0.686	Remote Similarity	NPD4270	Approved
0.686	Remote Similarity	NPD4269	Approved
0.6842	Remote Similarity	NPD3197	Phase 1
0.6842	Remote Similarity	NPD7909	Approved
0.6824	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD1733	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD5362	Discontinued
0.6702	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5778	Approved
0.6667	Remote Similarity	NPD5779	Approved
0.663	Remote Similarity	NPD7838	Discovery
0.6629	Remote Similarity	NPD5363	Approved
0.6628	Remote Similarity	NPD4820	Approved
0.6628	Remote Similarity	NPD4822	Approved
0.6628	Remote Similarity	NPD4819	Approved
0.6628	Remote Similarity	NPD4821	Approved
0.6628	Remote Similarity	NPD4252	Approved
0.6602	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD5282	Discontinued
0.6588	Remote Similarity	NPD4268	Approved
0.6588	Remote Similarity	NPD4271	Approved
0.6535	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD6101	Approved
0.6471	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6458	Remote Similarity	NPD7839	Suspended
0.6452	Remote Similarity	NPD5785	Approved
0.6444	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6383	Remote Similarity	NPD6411	Approved
0.6377	Remote Similarity	NPD622	Approved
0.6364	Remote Similarity	NPD4790	Discontinued
0.6346	Remote Similarity	NPD6371	Approved
0.6344	Remote Similarity	NPD1695	Approved
0.6327	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD6399	Phase 3
0.6316	Remote Similarity	NPD3198	Approved
0.6311	Remote Similarity	NPD6686	Approved
0.6301	Remote Similarity	NPD3729	Clinical (unspecified phase)
0.6301	Remote Similarity	NPD3730	Approved
0.6301	Remote Similarity	NPD3728	Approved
0.6222	Remote Similarity	NPD5332	Approved
0.6222	Remote Similarity	NPD5331	Approved
0.6216	Remote Similarity	NPD8515	Approved
0.6216	Remote Similarity	NPD8513	Phase 3
0.6216	Remote Similarity	NPD8516	Approved
0.6216	Remote Similarity	NPD8517	Approved
0.6211	Remote Similarity	NPD8035	Phase 2
0.6211	Remote Similarity	NPD8034	Phase 2
0.6173	Remote Similarity	NPD4247	Clinical (unspecified phase)
0.617	Remote Similarity	NPD5370	Suspended
0.6168	Remote Similarity	NPD4632	Approved
0.6164	Remote Similarity	NPD3172	Approved
0.6091	Remote Similarity	NPD7641	Discontinued
0.6081	Remote Similarity	NPD3195	Phase 2
0.6081	Remote Similarity	NPD3194	Approved
0.6081	Remote Similarity	NPD3196	Approved
0.6081	Remote Similarity	NPD4266	Approved
0.6058	Remote Similarity	NPD6412	Phase 2
0.6044	Remote Similarity	NPD6110	Phase 1
0.6042	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.6042	Remote Similarity	NPD7637	Suspended
0.6023	Remote Similarity	NPD4238	Approved
0.6023	Remote Similarity	NPD4802	Phase 2
0.6022	Remote Similarity	NPD6422	Discontinued
0.6	Remote Similarity	NPD7638	Approved
0.6	Remote Similarity	NPD4225	Approved
0.5982	Remote Similarity	NPD6319	Approved
0.5962	Remote Similarity	NPD6008	Approved
0.5948	Remote Similarity	NPD8074	Phase 3
0.5941	Remote Similarity	NPD7639	Approved
0.5941	Remote Similarity	NPD7640	Approved
0.5926	Remote Similarity	NPD6053	Discontinued
0.5921	Remote Similarity	NPD73	Approved
0.5914	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.5914	Remote Similarity	NPD1694	Approved
0.5905	Remote Similarity	NPD5697	Approved
0.59	Remote Similarity	NPD7902	Approved
0.5888	Remote Similarity	NPD6421	Discontinued
0.5882	Remote Similarity	NPD5344	Discontinued
0.5872	Remote Similarity	NPD8133	Approved
0.5862	Remote Similarity	NPD8039	Approved
0.5857	Remote Similarity	NPD634	Phase 3
0.5856	Remote Similarity	NPD6009	Approved
0.5854	Remote Similarity	NPD7331	Phase 2
0.5849	Remote Similarity	NPD6881	Approved
0.5849	Remote Similarity	NPD6899	Approved
0.5849	Remote Similarity	NPD6011	Approved
0.5843	Remote Similarity	NPD3732	Approved
0.5833	Remote Similarity	NPD6649	Approved
0.5833	Remote Similarity	NPD6650	Approved
0.5823	Remote Similarity	NPD4246	Clinical (unspecified phase)
0.5816	Remote Similarity	NPD5781	Clinical (unspecified phase)
0.581	Remote Similarity	NPD7128	Approved
0.581	Remote Similarity	NPD6402	Approved
0.581	Remote Similarity	NPD5739	Approved
0.581	Remote Similarity	NPD6675	Approved
0.5806	Remote Similarity	NPD5766	Clinical (unspecified phase)
0.5794	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.5794	Remote Similarity	NPD6013	Approved
0.5794	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.5794	Remote Similarity	NPD6014	Approved
0.5794	Remote Similarity	NPD6373	Approved
0.5794	Remote Similarity	NPD6012	Approved
0.5794	Remote Similarity	NPD6372	Approved
0.5789	Remote Similarity	NPD8444	Approved
0.5789	Remote Similarity	NPD5983	Phase 2
0.5789	Remote Similarity	NPD6921	Approved
0.578	Remote Similarity	NPD8297	Approved
0.5776	Remote Similarity	NPD8299	Approved
0.5776	Remote Similarity	NPD8340	Approved
0.5776	Remote Similarity	NPD8342	Approved
0.5776	Remote Similarity	NPD7492	Approved
0.5776	Remote Similarity	NPD8341	Approved
0.5769	Remote Similarity	NPD6109	Phase 1
0.5761	Remote Similarity	NPD7345	Approved
0.5761	Remote Similarity	NPD3667	Approved
0.5761	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.5758	Remote Similarity	NPD7748	Approved
0.5755	Remote Similarity	NPD6685	Approved
0.5755	Remote Similarity	NPD5701	Approved
0.5743	Remote Similarity	NPD6084	Phase 2
0.5743	Remote Similarity	NPD6083	Phase 2
0.5741	Remote Similarity	NPD7102	Approved
0.5741	Remote Similarity	NPD7290	Approved
0.5741	Remote Similarity	NPD6883	Approved
0.5732	Remote Similarity	NPD9496	Clinical (unspecified phase)
0.5726	Remote Similarity	NPD6616	Approved
0.5726	Remote Similarity	NPD8451	Approved
0.5714	Remote Similarity	NPD5281	Approved
0.5714	Remote Similarity	NPD4057	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD5284	Approved
0.5714	Remote Similarity	NPD4056	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD7515	Phase 2
0.5702	Remote Similarity	NPD6054	Approved
0.5701	Remote Similarity	NPD7320	Approved
0.57	Remote Similarity	NPD5695	Phase 3
0.569	Remote Similarity	NPD8328	Phase 3
0.569	Remote Similarity	NPD7830	Approved
0.569	Remote Similarity	NPD7604	Phase 2
0.569	Remote Similarity	NPD7829	Approved
0.569	Remote Similarity	NPD7642	Approved
0.5688	Remote Similarity	NPD6847	Approved
0.5688	Remote Similarity	NPD6869	Approved
0.5688	Remote Similarity	NPD8130	Phase 1
0.5688	Remote Similarity	NPD1719	Phase 1
0.5688	Remote Similarity	NPD6617	Approved
0.5686	Remote Similarity	NPD5696	Approved
0.5684	Remote Similarity	NPD5330	Approved
0.5684	Remote Similarity	NPD6684	Approved
0.5684	Remote Similarity	NPD7146	Approved
0.5684	Remote Similarity	NPD7521	Approved
0.5684	Remote Similarity	NPD6409	Approved
0.5684	Remote Similarity	NPD7334	Approved
0.5684	Remote Similarity	NPD3618	Phase 1
0.5678	Remote Similarity	NPD7078	Approved
0.5678	Remote Similarity	NPD8448	Approved
0.5676	Remote Similarity	NPD29	Approved
0.5676	Remote Similarity	NPD28	Approved
0.5667	Remote Similarity	NPD6115	Approved
0.5667	Remote Similarity	NPD6118	Approved
0.5667	Remote Similarity	NPD6114	Approved
0.5667	Remote Similarity	NPD6697	Approved
0.5658	Remote Similarity	NPD615	Clinical (unspecified phase)
0.5652	Remote Similarity	NPD6015	Approved
0.5652	Remote Similarity	NPD6016	Approved
0.5644	Remote Similarity	NPD5349	Clinical (unspecified phase)
0.5641	Remote Similarity	NPD8959	Approved
0.5638	Remote Similarity	NPD4786	Approved
0.5638	Remote Similarity	NPD3666	Approved
0.5638	Remote Similarity	NPD3133	Approved
0.5638	Remote Similarity	NPD3665	Phase 1
0.5636	Remote Similarity	NPD6882	Approved
0.563	Remote Similarity	NPD7736	Approved
0.5619	Remote Similarity	NPD5765	Approved
0.5616	Remote Similarity	NPD3173	Approved
0.5603	Remote Similarity	NPD6370	Approved
0.5603	Remote Similarity	NPD5988	Approved
0.56	Remote Similarity	NPD64	Approved
0.56	Remote Similarity	NPD9008	Approved
0.56	Remote Similarity	NPD72	Approved
0.56	Remote Similarity	NPD3186	Phase 1
0.56	Remote Similarity	NPD65	Approved
0.56	Remote Similarity	NPD9009	Approved
0.56	Remote Similarity	NPD66	Approved
0.56	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.56	Remote Similarity	NPD9011	Approved
0.56	Remote Similarity	NPD8960	Approved
0.56	Remote Similarity	NPD7900	Approved

Structure

NPC217725 OpenBabel07101719242D 21 21 0 0 1 0 0 0 0 0999 V2000 -6.2013 5.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6080 4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0202 3.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0257 3.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4379 3.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4434 3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 2.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 -0.3090 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 2.0339 -1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7770 -1.2872 0.0000 C 0 0 2 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 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 -2.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 -1.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.5878 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 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 11 1 6 0 0 0 14 17 1 0 0 0 0 15 19 1 1 0 0 0 16 10 1 6 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10881073
ChEMBL	CHEMBL1269937
ZINC

Physicochemical Properties

Molecular Weight:	298.21
ALogP:	-1.7873
MLogP:	2.89
XLogP:	4.07
# Rotatable Bonds:	14
Polar Surface Area:	66.76
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	21

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