NPASS Natural Product

Natural Product: NPC60537

Natural Product ID:	NPC60537
Common Name:	Protirelin
IUPAC Name:	(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
Synonyms:	A-38579; ABBOTT-38579; Lopremone; Protirelin; Protirelin Tartrate; Synthetic TRH; Thypinone; Thyrel Trh; TRH-Cambridge
Molecular Formula:	C16H22N6O4
Standard InCHIKey:	XNSAINXGIQZQOO-SRVKXCTJSA-N
Standard InCHI:	InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1
Canonical SMILES:	OC(=N)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)N=C([C@@H]1CCC(=N1)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO33376	Spongia sp.	Species	Spongiidae	Eukaryota		PMID[18407692]
NPO19917	Corymbia peltata	Species	Myrtaceae	Eukaryota	Flowers	PMID[18412395]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		DOI[10.1038/nbt.2488]

Biological Activity

Activity Type	# Activity
AC50	3
EC50	12
ED50	2
IC50	6
Ki	7
Others	15
Potency	2

Activity Type	# Activity
Individual Protein	29
Organism	8
Others	10

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	40	%	6429332
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	113	mg/kg	6429332
NPT2	Others	Unspecified		Activity	=	100	%	6429332
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	40	%	3091831
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	113	mg/kg	3091831
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	100	%	3091831
NPT3509	Individual Protein	Thyrotropin-releasing hormone receptor	Mus musculus	Ki	=	23	nM	9873682
NPT3509	Individual Protein	Thyrotropin-releasing hormone receptor	Mus musculus	EC50	=	0.49	nM	9873682
NPT3509	Individual Protein	Thyrotropin-releasing hormone receptor	Mus musculus	Ki	=	10	nM	8648595
NPT3509	Individual Protein	Thyrotropin-releasing hormone receptor	Mus musculus	EC50	=	0.68	nM	8648595
NPT2	Others	Unspecified		Ratio	=	1		2115588
NPT3510	Individual Protein	Thyrotropin-releasing hormone receptor	Rattus norvegicus	Ki	=	42.3	nM	15537357
NPT3510	Individual Protein	Thyrotropin-releasing hormone receptor	Rattus norvegicus	Ki	=	20	nM	16162016
NPT3511	Individual Protein	Thyrotropin-releasing hormone receptor 2	Rattus norvegicus	Ki	=	10	nM	16162016
NPT3510	Individual Protein	Thyrotropin-releasing hormone receptor	Rattus norvegicus	EC50	=	3	nM	16162016
NPT3511	Individual Protein	Thyrotropin-releasing hormone receptor 2	Rattus norvegicus	EC50	=	3	nM	16162016
NPT3512	Individual Protein	Thyrotropin-releasing hormone receptor	Homo sapiens	Ki	=	20	nM	17035026
NPT3511	Individual Protein	Thyrotropin-releasing hormone receptor 2	Rattus norvegicus	Ki	=	10	nM	17035026
NPT3512	Individual Protein	Thyrotropin-releasing hormone receptor	Homo sapiens	EC50	=	3	nM	17035026
NPT3511	Individual Protein	Thyrotropin-releasing hormone receptor 2	Rattus norvegicus	EC50	=	3	nM	17035026
NPT3511	Individual Protein	Thyrotropin-releasing hormone receptor 2	Rattus norvegicus	IC50	=	23	nM	18407692
NPT3511	Individual Protein	Thyrotropin-releasing hormone receptor 2	Rattus norvegicus	IC50	=	23000	nM	18412395
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		3013.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		28190	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		3981.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		3162.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		6007	nM	PubChem BioAssay data set
NPT3513	Individual Protein	Thyrotropin-releasing hormone receptor 2	Mus musculus	IC50	=	7	nM	26216015
NPT3509	Individual Protein	Thyrotropin-releasing hormone receptor	Mus musculus	IC50	=	2.6	nM	26216015
NPT3509	Individual Protein	Thyrotropin-releasing hormone receptor	Mus musculus	EC50	=	1	nM	26216015
NPT3513	Individual Protein	Thyrotropin-releasing hormone receptor 2	Mus musculus	EC50	=	0.52	nM	26216015
NPT2	Others	Unspecified		Ratio EC50	=	1.9		26216015
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	51.1	%	26216015
NPT3513	Individual Protein	Thyrotropin-releasing hormone receptor 2	Mus musculus	IC50	=	7	nM	26854379
NPT3509	Individual Protein	Thyrotropin-releasing hormone receptor	Mus musculus	IC50	=	26	nM	26854379
NPT2	Others	Unspecified		Ratio IC50	=	3.7		26854379
NPT3509	Individual Protein	Thyrotropin-releasing hormone receptor	Mus musculus	EC50	=	1	nM	26854379
NPT3513	Individual Protein	Thyrotropin-releasing hormone receptor 2	Mus musculus	EC50	=	0.5	nM	26854379
NPT2	Others	Unspecified		Ratio EC50	=	2		26854379
NPT3509	Individual Protein	Thyrotropin-releasing hormone receptor	Mus musculus	EC50	=	3.2	nM	26854379
NPT3513	Individual Protein	Thyrotropin-releasing hormone receptor 2	Mus musculus	EC50	=	3.1	nM	26854379
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	51.14	%	26854379
NPT2	Others	Unspecified		Ratio EC50	=	1		26854379
NPT3509	Individual Protein	Thyrotropin-releasing hormone receptor	Mus musculus	Activity	=	334	cpm	26854379
NPT3509	Individual Protein	Thyrotropin-releasing hormone receptor	Mus musculus	Activity	=	393	cpm	26854379
NPT3509	Individual Protein	Thyrotropin-releasing hormone receptor	Mus musculus	Activity	=	513.46	cpm	26854379
NPT3509	Individual Protein	Thyrotropin-releasing hormone receptor	Mus musculus	Activity	=	719.25	cpm	26854379

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 NPC60537 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	236
0.1-0.2	22759
0.2-0.3	3820
0.3-0.4	2374
0.4-0.5	1305
0.5-0.6	340
0.6-0.7	39
0.7-0.8	8
0.8-0.85	5
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8767	High Similarity	NPC327477
0.8681	High Similarity	NPC286696
0.8552	High Similarity	NPC185903
0.8472	Intermediate Similarity	NPC237812
0.8472	Intermediate Similarity	NPC18223
0.8231	Intermediate Similarity	NPC210947
0.8125	Intermediate Similarity	NPC235501
0.8082	Intermediate Similarity	NPC126634
0.7847	Intermediate Similarity	NPC180462
0.7755	Intermediate Similarity	NPC25465
0.7667	Intermediate Similarity	NPC470140
0.7635	Intermediate Similarity	NPC470138
0.7632	Intermediate Similarity	NPC470139
0.75	Intermediate Similarity	NPC174020
0.7254	Intermediate Similarity	NPC327613
0.7114	Intermediate Similarity	NPC15566
0.699	Remote Similarity	NPC238945
0.6902	Remote Similarity	NPC201900
0.6902	Remote Similarity	NPC313504
0.6761	Remote Similarity	NPC155498
0.6758	Remote Similarity	NPC477118
0.6738	Remote Similarity	NPC111132
0.6721	Remote Similarity	NPC477120
0.6704	Remote Similarity	NPC477119
0.6667	Remote Similarity	NPC210123
0.6625	Remote Similarity	NPC470141
0.6618	Remote Similarity	NPC69843
0.6602	Remote Similarity	NPC323244
0.6579	Remote Similarity	NPC470142
0.6566	Remote Similarity	NPC54981
0.6524	Remote Similarity	NPC315642
0.6524	Remote Similarity	NPC74306
0.6506	Remote Similarity	NPC197068
0.6476	Remote Similarity	NPC328924
0.6414	Remote Similarity	NPC71238
0.6364	Remote Similarity	NPC187191
0.6364	Remote Similarity	NPC326248
0.6359	Remote Similarity	NPC40530
0.6359	Remote Similarity	NPC314281
0.6337	Remote Similarity	NPC282247
0.625	Remote Similarity	NPC476524
0.6238	Remote Similarity	NPC477417
0.6238	Remote Similarity	NPC477419
0.6236	Remote Similarity	NPC472790
0.6207	Remote Similarity	NPC273327
0.6185	Remote Similarity	NPC321052
0.6181	Remote Similarity	NPC473376
0.6127	Remote Similarity	NPC9639
0.6092	Remote Similarity	NPC473646
0.6078	Remote Similarity	NPC320968
0.6036	Remote Similarity	NPC8590
0.6021	Remote Similarity	NPC476527
0.601	Remote Similarity	NPC476525
0.6	Remote Similarity	NPC282531
0.6	Remote Similarity	NPC262926
0.5977	Remote Similarity	NPC326694
0.5964	Remote Similarity	NPC61198
0.5964	Remote Similarity	NPC320818
0.5953	Remote Similarity	NPC156003
0.5951	Remote Similarity	NPC243319
0.5947	Remote Similarity	NPC270834
0.5946	Remote Similarity	NPC54214
0.5942	Remote Similarity	NPC54744
0.5909	Remote Similarity	NPC207633
0.5907	Remote Similarity	NPC17059
0.5905	Remote Similarity	NPC469717
0.5885	Remote Similarity	NPC177996
0.5885	Remote Similarity	NPC147983
0.5879	Remote Similarity	NPC171317
0.5876	Remote Similarity	NPC213629
0.5844	Remote Similarity	NPC41958
0.5829	Remote Similarity	NPC174281
0.5829	Remote Similarity	NPC475286
0.5806	Remote Similarity	NPC313547
0.5804	Remote Similarity	NPC295452
0.5804	Remote Similarity	NPC171393
0.5801	Remote Similarity	NPC124276
0.5796	Remote Similarity	NPC278549
0.5789	Remote Similarity	NPC186619
0.5783	Remote Similarity	NPC324009
0.578	Remote Similarity	NPC317746
0.5779	Remote Similarity	NPC329765
0.5779	Remote Similarity	NPC48117
0.5779	Remote Similarity	NPC476526
0.5778	Remote Similarity	NPC239737
0.5771	Remote Similarity	NPC293917
0.5771	Remote Similarity	NPC136957
0.5771	Remote Similarity	NPC19696
0.5753	Remote Similarity	NPC290959
0.5749	Remote Similarity	NPC319221
0.5747	Remote Similarity	NPC64705
0.5747	Remote Similarity	NPC232408
0.5727	Remote Similarity	NPC477420
0.5727	Remote Similarity	NPC477418
0.5723	Remote Similarity	NPC252603
0.5723	Remote Similarity	NPC318590
0.5723	Remote Similarity	NPC211820
0.5723	Remote Similarity	NPC251233
0.5706	Remote Similarity	NPC30326
0.5702	Remote Similarity	NPC477634
0.5693	Remote Similarity	NPC100321
0.569	Remote Similarity	NPC177169
0.569	Remote Similarity	NPC89147
0.569	Remote Similarity	NPC274384
0.5678	Remote Similarity	NPC476414
0.567	Remote Similarity	NPC469814
0.5663	Remote Similarity	NPC313514
0.5652	Remote Similarity	NPC54420
0.565	Remote Similarity	NPC46811
0.5644	Remote Similarity	NPC180493
0.5638	Remote Similarity	NPC293163
0.5637	Remote Similarity	NPC9635
0.5628	Remote Similarity	NPC476413
0.5612	Remote Similarity	NPC111566
0.5612	Remote Similarity	NPC63571
0.5607	Remote Similarity	NPC475736
0.5607	Remote Similarity	NPC235866
0.56	Remote Similarity	NPC21448
0.56	Remote Similarity	NPC156461
0.56	Remote Similarity	NPC107374

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC60537 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	148
0.1-0.2	1531
0.2-0.3	2886
0.3-0.4	2523
0.4-0.5	1523
0.5-0.6	488
0.6-0.7	45
0.7-0.8	5
0.8-0.85	6
0.85-0.9	2
0.9-0.95	2
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD2180	Approved
0.9592	High Similarity	NPD3130	Discontinued
0.932	High Similarity	NPD2604	Approved
0.9247	High Similarity	NPD1731	Clinical (unspecified phase)
0.8699	High Similarity	NPD9627	Approved
0.8671	High Similarity	NPD3105	Discontinued
0.8472	Intermediate Similarity	NPD9133	Approved
0.8435	Intermediate Similarity	NPD1451	Approved
0.8345	Intermediate Similarity	NPD9628	Approved
0.8344	Intermediate Similarity	NPD5768	Phase 2
0.8333	Intermediate Similarity	NPD3108	Clinical (unspecified phase)
0.8067	Intermediate Similarity	NPD9183	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD5342	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD3697	Discontinued
0.7724	Intermediate Similarity	NPD300	Approved
0.7582	Intermediate Similarity	NPD875	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD3706	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD9132	Discontinued
0.6738	Remote Similarity	NPD8859	Approved
0.6738	Remote Similarity	NPD8862	Approved
0.6738	Remote Similarity	NPD8861	Approved
0.671	Remote Similarity	NPD1807	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD566	Approved
0.6687	Remote Similarity	NPD568	Approved
0.6687	Remote Similarity	NPD567	Approved
0.6602	Remote Similarity	NPD8292	Phase 2
0.6524	Remote Similarity	NPD2618	Phase 1
0.6524	Remote Similarity	NPD582	Approved
0.6485	Remote Similarity	NPD8271	Discontinued
0.6452	Remote Similarity	NPD1389	Clinical (unspecified phase)
0.6452	Remote Similarity	NPD1390	Phase 1
0.6452	Remote Similarity	NPD1388	Phase 1
0.6424	Remote Similarity	NPD1117	Clinical (unspecified phase)
0.641	Remote Similarity	NPD3497	Clinical (unspecified phase)
0.6373	Remote Similarity	NPD1249	Clinical (unspecified phase)
0.6358	Remote Similarity	NPD576	Discontinued
0.635	Remote Similarity	NPD8261	Discontinued
0.635	Remote Similarity	NPD7465	Suspended
0.6302	Remote Similarity	NPD8641	Approved
0.6279	Remote Similarity	NPD536	Clinical (unspecified phase)
0.6257	Remote Similarity	NPD3708	Phase 2
0.6243	Remote Similarity	NPD2009	Clinical (unspecified phase)
0.6223	Remote Similarity	NPD7246	Clinical (unspecified phase)
0.6223	Remote Similarity	NPD7245	Approved
0.6205	Remote Similarity	NPD1118	Discontinued
0.6169	Remote Similarity	NPD9360	Approved
0.6135	Remote Similarity	NPD209	Clinical (unspecified phase)
0.6134	Remote Similarity	NPD8113	Phase 2
0.6119	Remote Similarity	NPD8493	Clinical (unspecified phase)
0.6093	Remote Similarity	NPD8119	Discontinued
0.6085	Remote Similarity	NPD8075	Discontinued
0.6082	Remote Similarity	NPD7531	Clinical (unspecified phase)
0.6049	Remote Similarity	NPD8458	Clinical (unspecified phase)
0.6038	Remote Similarity	NPD579	Clinical (unspecified phase)
0.6036	Remote Similarity	NPD2179	Discontinued
0.6033	Remote Similarity	NPD3347	Clinical (unspecified phase)
0.6019	Remote Similarity	NPD8488	Clinical (unspecified phase)
0.601	Remote Similarity	NPD8258	Clinical (unspecified phase)
0.601	Remote Similarity	NPD8256	Approved
0.601	Remote Similarity	NPD8257	Approved
0.6	Remote Similarity	NPD2457	Phase 2
0.6	Remote Similarity	NPD2456	Phase 2
0.5988	Remote Similarity	NPD1808	Phase 1
0.5979	Remote Similarity	NPD3593	Approved
0.5964	Remote Similarity	NPD252	Clinical (unspecified phase)
0.5962	Remote Similarity	NPD237	Clinical (unspecified phase)
0.5955	Remote Similarity	NPD2624	Phase 2
0.5951	Remote Similarity	NPD9081	Clinical (unspecified phase)
0.5951	Remote Similarity	NPD9632	Phase 3
0.595	Remote Similarity	NPD8629	Discontinued
0.5947	Remote Similarity	NPD3586	Phase 2
0.5943	Remote Similarity	NPD7842	Phase 2
0.5913	Remote Similarity	NPD7970	Approved
0.5913	Remote Similarity	NPD7971	Clinical (unspecified phase)
0.5907	Remote Similarity	NPD6418	Phase 1
0.5904	Remote Similarity	NPD194	Clinical (unspecified phase)
0.5904	Remote Similarity	NPD1119	Phase 2
0.5902	Remote Similarity	NPD6545	Clinical (unspecified phase)
0.5885	Remote Similarity	NPD3353	Approved
0.5882	Remote Similarity	NPD8410	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD2253	Discontinued
0.5879	Remote Similarity	NPD7459	Phase 2
0.5876	Remote Similarity	NPD1369	Phase 2
0.5876	Remote Similarity	NPD1750	Clinical (unspecified phase)
0.5862	Remote Similarity	NPD775	Approved
0.5854	Remote Similarity	NPD2442	Approved
0.5854	Remote Similarity	NPD2443	Approved
0.5833	Remote Similarity	NPD8030	Approved
0.5829	Remote Similarity	NPD2880	Discontinued
0.5825	Remote Similarity	NPD3968	Approved
0.5824	Remote Similarity	NPD549	Approved
0.5819	Remote Similarity	NPD9605	Phase 3
0.5815	Remote Similarity	NPD2136	Approved
0.5815	Remote Similarity	NPD2135	Approved
0.5815	Remote Similarity	NPD2134	Approved
0.5805	Remote Similarity	NPD3411	Phase 2
0.5805	Remote Similarity	NPD3410	Approved
0.5805	Remote Similarity	NPD7834	Approved
0.5795	Remote Similarity	NPD3085	Phase 1
0.5792	Remote Similarity	NPD4458	Phase 2
0.5792	Remote Similarity	NPD4459	Clinical (unspecified phase)
0.5789	Remote Similarity	NPD7557	Clinical (unspecified phase)
0.5783	Remote Similarity	NPD547	Clinical (unspecified phase)
0.5783	Remote Similarity	NPD545	Clinical (unspecified phase)
0.5778	Remote Similarity	NPD2646	Discontinued
0.5778	Remote Similarity	NPD1732	Phase 3
0.5777	Remote Similarity	NPD7981	Discontinued
0.5775	Remote Similarity	NPD245	Suspended
0.5774	Remote Similarity	NPD1120	Approved
0.5774	Remote Similarity	NPD1121	Approved
0.5773	Remote Similarity	NPD3913	Clinical (unspecified phase)
0.5771	Remote Similarity	NPD7621	Clinical (unspecified phase)
0.5767	Remote Similarity	NPD1775	Approved
0.5767	Remote Similarity	NPD1085	Approved
0.5763	Remote Similarity	NPD3086	Phase 3
0.576	Remote Similarity	NPD6164	Phase 2
0.576	Remote Similarity	NPD6165	Phase 2
0.5745	Remote Similarity	NPD1037	Clinical (unspecified phase)
0.574	Remote Similarity	NPD2602	Clinical (unspecified phase)
0.5732	Remote Similarity	NPD870	Clinical (unspecified phase)
0.5728	Remote Similarity	NPD6328	Clinical (unspecified phase)
0.5723	Remote Similarity	NPD76	Approved
0.5723	Remote Similarity	NPD9292	Approved
0.5723	Remote Similarity	NPD9289	Approved
0.5723	Remote Similarity	NPD9288	Approved
0.5721	Remote Similarity	NPD7809	Clinical (unspecified phase)
0.5708	Remote Similarity	NPD2812	Clinical (unspecified phase)
0.5708	Remote Similarity	NPD2813	Phase 3
0.5686	Remote Similarity	NPD6268	Phase 1
0.5686	Remote Similarity	NPD6269	Clinical (unspecified phase)
0.5682	Remote Similarity	NPD8317	Phase 2
0.5682	Remote Similarity	NPD8316	Phase 2
0.5682	Remote Similarity	NPD5935	Discontinued
0.568	Remote Similarity	NPD3967	Approved
0.568	Remote Similarity	NPD2008	Discontinued
0.5673	Remote Similarity	NPD2408	Discontinued
0.5672	Remote Similarity	NPD1174	Phase 2
0.5671	Remote Similarity	NPD515	Phase 1
0.5663	Remote Similarity	NPD7138	Phase 2
0.5659	Remote Similarity	NPD4074	Clinical (unspecified phase)
0.5657	Remote Similarity	NPD1730	Discontinued
0.5657	Remote Similarity	NPD459	Clinical (unspecified phase)
0.5654	Remote Similarity	NPD3041	Approved
0.5652	Remote Similarity	NPD796	Phase 2
0.5648	Remote Similarity	NPD5001	Clinical (unspecified phase)
0.5644	Remote Similarity	NPD9544	Approved
0.5644	Remote Similarity	NPD78	Approved
0.5636	Remote Similarity	NPD1128	Approved
0.5636	Remote Similarity	NPD1127	Approved
0.5636	Remote Similarity	NPD1356	Approved
0.5636	Remote Similarity	NPD1355	Clinical (unspecified phase)
0.5636	Remote Similarity	NPD1354	Approved
0.5635	Remote Similarity	NPD1017	Clinical (unspecified phase)
0.5635	Remote Similarity	NPD2152	Clinical (unspecified phase)
0.5635	Remote Similarity	NPD1250	Clinical (unspecified phase)
0.5629	Remote Similarity	NPD9650	Phase 3
0.5628	Remote Similarity	NPD1335	Approved
0.5628	Remote Similarity	NPD5321	Phase 3
0.5625	Remote Similarity	NPD307	Approved
0.5613	Remote Similarity	NPD8954	Approved
0.5613	Remote Similarity	NPD8955	Approved
0.5611	Remote Similarity	NPD1030	Approved
0.5611	Remote Similarity	NPD1027	Approved
0.5611	Remote Similarity	NPD1029	Clinical (unspecified phase)
0.5607	Remote Similarity	NPD1431	Approved
0.5607	Remote Similarity	NPD1430	Approved
0.5606	Remote Similarity	NPD5685	Approved
0.5606	Remote Similarity	NPD5686	Approved
0.5604	Remote Similarity	NPD3405	Phase 3
0.5602	Remote Similarity	NPD4414	Discontinued
0.56	Remote Similarity	NPD250	Approved
0.56	Remote Similarity	NPD249	Approved
0.56	Remote Similarity	NPD460	Discontinued

Structure

CID60537 OpenBabel06191715392D 26 28 0 0 1 0 0 0 0 0999 V2000 -4.5007 -1.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0885 -0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5497 -1.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 2.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7807 2.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 1.3958 0.0000 C 0 0 0 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 -1.8271 -0.1865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5007 -0.0586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8097 0.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 0.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1406 1.6356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 2.9785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9886 1.8958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 -1.1810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5497 -0.3676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7879 1.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 -2.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 1.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 13 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 18 2 0 0 0 0 8 19 1 0 0 0 0 9 19 1 0 0 0 0 10 15 1 1 0 0 0 10 20 1 0 0 0 0 11 6 1 6 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 1 0 0 0 12 22 1 0 0 0 0 13 20 2 0 0 0 0 13 23 1 0 0 0 0 14 17 2 0 0 0 0 14 24 1 0 0 0 0 15 21 2 3 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 16 26 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	638678
ChEMBL	CHEMBL1472
ZINC

Physicochemical Properties

Molecular Weight:	362.17
ALogP:	-2.3333
MLogP:	2.12
XLogP:	-0.75
# Rotatable Bonds:	10
Polar Surface Area:	158.25
# H-Bond Aceptor:	10
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	26

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