NPASS Natural Product

Natural Product: NPC316629

Natural Product ID:	NPC316629
Common Name:	Epoprostenol
IUPAC Name:	(5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
Synonyms:	Epoprostenol; Flolan; PG-I2; PGI2; PGX; Prostacyclin; Prostaglandin I2; Prostaglandin X; U-53217
Molecular Formula:	C20H32O5
Standard InCHIKey:	KAQKFAOMNZTLHT-OZUDYXHBSA-N
Standard InCHI:	InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1
Canonical SMILES:	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)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
NPO20338	Mus musculus	Species	Muridae	Eukaryota				PMID[19425150]

Biological Activity

Activity Type	# Activity
EC50	4
IC50	4
Others	1
Potency	3

Activity Type	# Activity
Individual Protein	2
Organism	7
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT605	Organism	Homo sapiens	Homo sapiens	EC50	=	0.00165	ug/ml	6854582
NPT605	Organism	Homo sapiens	Homo sapiens	EC50	=	0.0174	ug/ml	6854582
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED20	=	0.00067	mg/kg	6854582
NPT2	Others	Unspecified		EC50	=	3.3	nM	6988588
NPT2	Others	Unspecified		EC50	=	28	nM	6988588
NPT2	Others	Unspecified		IC50	=	8000	nM	1404230
NPT605	Organism	Homo sapiens	Homo sapiens	IC50	=	0.66	nM	2419560
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	IC50	=	2.6	nM	2419560
NPT605	Organism	Homo sapiens	Homo sapiens	IC50	=	8	nM	7504734
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		15101.4	nM	PubChem BioAssay data set
NPT698	Individual Protein	Regulator of G-protein signaling 4	Homo sapiens	Potency		67	nM	PubChem BioAssay data set

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 NPC316629 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	108
0.1-0.2	686
0.2-0.3	2931
0.3-0.4	7147
0.4-0.5	10367
0.5-0.6	6020
0.6-0.7	3326
0.7-0.8	296
0.8-0.85	2
0.85-0.9	5
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9024	High Similarity	NPC316844
0.8889	High Similarity	NPC27949
0.8889	High Similarity	NPC39547
0.8889	High Similarity	NPC323249
0.8889	High Similarity	NPC260814
0.8571	High Similarity	NPC88735
0.814	Intermediate Similarity	NPC191711
0.8	Intermediate Similarity	NPC161493
0.7979	Intermediate Similarity	NPC213698
0.7979	Intermediate Similarity	NPC170120
0.7907	Intermediate Similarity	NPC201225
0.7907	Intermediate Similarity	NPC226226
0.7907	Intermediate Similarity	NPC55304
0.7895	Intermediate Similarity	NPC213078
0.7872	Intermediate Similarity	NPC127019
0.7849	Intermediate Similarity	NPC475925
0.7841	Intermediate Similarity	NPC7414
0.7816	Intermediate Similarity	NPC115418
0.7789	Intermediate Similarity	NPC67584
0.7789	Intermediate Similarity	NPC52044
0.7765	Intermediate Similarity	NPC279537
0.7755	Intermediate Similarity	NPC150923
0.7753	Intermediate Similarity	NPC128246
0.7732	Intermediate Similarity	NPC221615
0.7727	Intermediate Similarity	NPC47031
0.7708	Intermediate Similarity	NPC24956
0.7708	Intermediate Similarity	NPC18019
0.7692	Intermediate Similarity	NPC477668
0.7692	Intermediate Similarity	NPC184461
0.7692	Intermediate Similarity	NPC278283
0.766	Intermediate Similarity	NPC472468
0.7619	Intermediate Similarity	NPC477085
0.7609	Intermediate Similarity	NPC475405
0.7604	Intermediate Similarity	NPC304886
0.7556	Intermediate Similarity	NPC477667
0.7556	Intermediate Similarity	NPC111409
0.7553	Intermediate Similarity	NPC472466
0.7528	Intermediate Similarity	NPC126248
0.7527	Intermediate Similarity	NPC475712
0.7527	Intermediate Similarity	NPC207114
0.7527	Intermediate Similarity	NPC217983
0.75	Intermediate Similarity	NPC262133
0.75	Intermediate Similarity	NPC477087
0.75	Intermediate Similarity	NPC470013
0.75	Intermediate Similarity	NPC470010
0.75	Intermediate Similarity	NPC198853
0.75	Intermediate Similarity	NPC323008
0.75	Intermediate Similarity	NPC472467
0.75	Intermediate Similarity	NPC477086
0.7474	Intermediate Similarity	NPC171360
0.7474	Intermediate Similarity	NPC293001
0.7474	Intermediate Similarity	NPC35959
0.7474	Intermediate Similarity	NPC63193
0.7474	Intermediate Similarity	NPC133888
0.7474	Intermediate Similarity	NPC57304
0.7474	Intermediate Similarity	NPC29821
0.7473	Intermediate Similarity	NPC32676
0.7449	Intermediate Similarity	NPC472290
0.7444	Intermediate Similarity	NPC474252
0.7426	Intermediate Similarity	NPC474775
0.7419	Intermediate Similarity	NPC477959
0.7391	Intermediate Similarity	NPC242233
0.7368	Intermediate Similarity	NPC475855
0.7368	Intermediate Similarity	NPC478003
0.7368	Intermediate Similarity	NPC37607
0.7368	Intermediate Similarity	NPC473448
0.7368	Intermediate Similarity	NPC19087
0.7368	Intermediate Similarity	NPC54065
0.7368	Intermediate Similarity	NPC297474
0.7368	Intermediate Similarity	NPC35809
0.7368	Intermediate Similarity	NPC216284
0.7368	Intermediate Similarity	NPC478004
0.7368	Intermediate Similarity	NPC301969
0.7368	Intermediate Similarity	NPC158388
0.7363	Intermediate Similarity	NPC116543
0.7363	Intermediate Similarity	NPC69469
0.7347	Intermediate Similarity	NPC113433
0.7333	Intermediate Similarity	NPC52861
0.7333	Intermediate Similarity	NPC470241
0.732	Intermediate Similarity	NPC281775
0.732	Intermediate Similarity	NPC477131
0.732	Intermediate Similarity	NPC90453
0.7312	Intermediate Similarity	NPC187661
0.7312	Intermediate Similarity	NPC478112
0.7308	Intermediate Similarity	NPC117604
0.7303	Intermediate Similarity	NPC475210
0.7303	Intermediate Similarity	NPC139712
0.7303	Intermediate Similarity	NPC86971
0.7303	Intermediate Similarity	NPC321728
0.7292	Intermediate Similarity	NPC133698
0.7292	Intermediate Similarity	NPC184063
0.7292	Intermediate Similarity	NPC131209
0.7283	Intermediate Similarity	NPC212363
0.7283	Intermediate Similarity	NPC476804
0.7283	Intermediate Similarity	NPC475732
0.7282	Intermediate Similarity	NPC60315
0.7273	Intermediate Similarity	NPC476439
0.7273	Intermediate Similarity	NPC84360
0.7273	Intermediate Similarity	NPC474278
0.7263	Intermediate Similarity	NPC38392
0.7263	Intermediate Similarity	NPC478110
0.7263	Intermediate Similarity	NPC215556
0.7263	Intermediate Similarity	NPC155935
0.7263	Intermediate Similarity	NPC295312
0.7255	Intermediate Similarity	NPC124881
0.7255	Intermediate Similarity	NPC475334
0.7255	Intermediate Similarity	NPC475623
0.7255	Intermediate Similarity	NPC473694
0.7253	Intermediate Similarity	NPC89555
0.7245	Intermediate Similarity	NPC314009
0.7245	Intermediate Similarity	NPC36954
0.7245	Intermediate Similarity	NPC472873
0.7245	Intermediate Similarity	NPC476053
0.7245	Intermediate Similarity	NPC54905
0.7234	Intermediate Similarity	NPC160138
0.7234	Intermediate Similarity	NPC237540
0.7234	Intermediate Similarity	NPC86005
0.7228	Intermediate Similarity	NPC171759
0.7228	Intermediate Similarity	NPC20673
0.7216	Intermediate Similarity	NPC258216
0.7216	Intermediate Similarity	NPC40821
0.7216	Intermediate Similarity	NPC228451
0.7216	Intermediate Similarity	NPC475912
0.7216	Intermediate Similarity	NPC32862
0.7216	Intermediate Similarity	NPC475788
0.7216	Intermediate Similarity	NPC475838
0.7216	Intermediate Similarity	NPC125674
0.7216	Intermediate Similarity	NPC272293
0.7204	Intermediate Similarity	NPC255307
0.7191	Intermediate Similarity	NPC192006
0.7188	Intermediate Similarity	NPC179394
0.7188	Intermediate Similarity	NPC313670
0.7188	Intermediate Similarity	NPC474761
0.7188	Intermediate Similarity	NPC476004
0.7188	Intermediate Similarity	NPC144133
0.7184	Intermediate Similarity	NPC80809
0.7184	Intermediate Similarity	NPC181104
0.7184	Intermediate Similarity	NPC201144
0.7184	Intermediate Similarity	NPC475335
0.7184	Intermediate Similarity	NPC288502
0.7184	Intermediate Similarity	NPC121518
0.7184	Intermediate Similarity	NPC103298
0.7184	Intermediate Similarity	NPC475331
0.7176	Intermediate Similarity	NPC4299
0.7174	Intermediate Similarity	NPC250315
0.7174	Intermediate Similarity	NPC472473
0.7174	Intermediate Similarity	NPC169575
0.7174	Intermediate Similarity	NPC40746
0.7174	Intermediate Similarity	NPC473390
0.7174	Intermediate Similarity	NPC52923
0.7174	Intermediate Similarity	NPC131669
0.7172	Intermediate Similarity	NPC476315
0.7158	Intermediate Similarity	NPC473715
0.7158	Intermediate Similarity	NPC309656
0.7158	Intermediate Similarity	NPC475819
0.7158	Intermediate Similarity	NPC79549
0.7157	Intermediate Similarity	NPC475956
0.7157	Intermediate Similarity	NPC252242
0.7157	Intermediate Similarity	NPC303653
0.7157	Intermediate Similarity	NPC118405
0.7157	Intermediate Similarity	NPC70369
0.7157	Intermediate Similarity	NPC197835
0.7157	Intermediate Similarity	NPC189609
0.7157	Intermediate Similarity	NPC140591
0.7157	Intermediate Similarity	NPC214714
0.7157	Intermediate Similarity	NPC200672
0.7157	Intermediate Similarity	NPC291500
0.7157	Intermediate Similarity	NPC86077
0.7143	Intermediate Similarity	NPC472471
0.7143	Intermediate Similarity	NPC474338
0.7143	Intermediate Similarity	NPC315731
0.7143	Intermediate Similarity	NPC184208
0.7143	Intermediate Similarity	NPC24417
0.7143	Intermediate Similarity	NPC8538
0.7143	Intermediate Similarity	NPC474247
0.7129	Intermediate Similarity	NPC70865
0.7129	Intermediate Similarity	NPC244878
0.7128	Intermediate Similarity	NPC47220
0.7128	Intermediate Similarity	NPC64153
0.7128	Intermediate Similarity	NPC67493
0.7128	Intermediate Similarity	NPC305475
0.7128	Intermediate Similarity	NPC475461
0.7128	Intermediate Similarity	NPC186332
0.7115	Intermediate Similarity	NPC243998
0.7115	Intermediate Similarity	NPC54737
0.7113	Intermediate Similarity	NPC473321
0.7113	Intermediate Similarity	NPC472199
0.7113	Intermediate Similarity	NPC155215
0.7113	Intermediate Similarity	NPC221282
0.7113	Intermediate Similarity	NPC30515
0.7113	Intermediate Similarity	NPC274274
0.7113	Intermediate Similarity	NPC473150
0.7113	Intermediate Similarity	NPC294643
0.7113	Intermediate Similarity	NPC184463
0.7113	Intermediate Similarity	NPC472197
0.7113	Intermediate Similarity	NPC208839
0.7111	Intermediate Similarity	NPC164308
0.71	Intermediate Similarity	NPC475894
0.71	Intermediate Similarity	NPC477949
0.71	Intermediate Similarity	NPC471150

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC316629 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	120
0.1-0.2	1246
0.2-0.3	3804
0.3-0.4	2709
0.4-0.5	787
0.5-0.6	350
0.6-0.7	111
0.7-0.8	21
0.8-0.85	3
0.85-0.9	6
0.9-0.95	1
0.95-1	3

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD4251	Approved
1.0	High Similarity	NPD4250	Approved
0.9877	High Similarity	NPD4249	Approved
0.9136	High Similarity	NPD5790	Clinical (unspecified phase)
0.8889	High Similarity	NPD4268	Approved
0.8889	High Similarity	NPD4271	Approved
0.8675	High Similarity	NPD4819	Approved
0.8675	High Similarity	NPD4822	Approved
0.8675	High Similarity	NPD4821	Approved
0.8675	High Similarity	NPD4820	Approved
0.8372	Intermediate Similarity	NPD7154	Phase 3
0.8161	Intermediate Similarity	NPD5362	Discontinued
0.8046	Intermediate Similarity	NPD6435	Approved
0.7955	Intermediate Similarity	NPD5331	Approved
0.7955	Intermediate Similarity	NPD5332	Approved
0.7931	Intermediate Similarity	NPD4790	Discontinued
0.7841	Intermediate Similarity	NPD4270	Approved
0.7841	Intermediate Similarity	NPD4269	Approved
0.7816	Intermediate Similarity	NPD4252	Approved
0.7816	Intermediate Similarity	NPD5368	Approved
0.7692	Intermediate Similarity	NPD5786	Approved
0.7582	Intermediate Similarity	NPD6082	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD5363	Approved
0.7528	Intermediate Similarity	NPD5369	Approved
0.7386	Intermediate Similarity	NPD5784	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD5785	Approved
0.7358	Intermediate Similarity	NPD6053	Discontinued
0.7292	Intermediate Similarity	NPD7637	Suspended
0.7292	Intermediate Similarity	NPD7983	Approved
0.7048	Intermediate Similarity	NPD7899	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD5779	Approved
0.7041	Intermediate Similarity	NPD5778	Approved
0.701	Intermediate Similarity	NPD6698	Approved
0.701	Intermediate Similarity	NPD46	Approved
0.6961	Remote Similarity	NPD7639	Approved
0.6961	Remote Similarity	NPD7640	Approved
0.6907	Remote Similarity	NPD5370	Suspended
0.6863	Remote Similarity	NPD7638	Approved
0.6837	Remote Similarity	NPD7838	Discovery
0.68	Remote Similarity	NPD5282	Discontinued
0.6768	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.6762	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6737	Remote Similarity	NPD5766	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD1695	Approved
0.6729	Remote Similarity	NPD6685	Approved
0.6697	Remote Similarity	NPD6371	Approved
0.6667	Remote Similarity	NPD4792	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7839	Suspended
0.6628	Remote Similarity	NPD4247	Clinical (unspecified phase)
0.6569	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6529	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6506	Remote Similarity	NPD4246	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6458	Remote Similarity	NPD6110	Phase 1
0.6458	Remote Similarity	NPD6695	Phase 3
0.6449	Remote Similarity	NPD5765	Approved
0.6415	Remote Similarity	NPD5344	Discontinued
0.64	Remote Similarity	NPD6101	Approved
0.64	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6396	Remote Similarity	NPD6420	Discontinued
0.6373	Remote Similarity	NPD6399	Phase 3
0.6355	Remote Similarity	NPD7632	Discontinued
0.6316	Remote Similarity	NPD7514	Phase 3
0.6286	Remote Similarity	NPD6084	Phase 2
0.6286	Remote Similarity	NPD6083	Phase 2
0.6283	Remote Similarity	NPD6912	Phase 3
0.6277	Remote Similarity	NPD7145	Approved
0.6275	Remote Similarity	NPD6411	Approved
0.6273	Remote Similarity	NPD6412	Phase 2
0.625	Remote Similarity	NPD6902	Approved
0.6226	Remote Similarity	NPD4225	Approved
0.6216	Remote Similarity	NPD6881	Approved
0.6216	Remote Similarity	NPD7320	Approved
0.6216	Remote Similarity	NPD6686	Approved
0.6216	Remote Similarity	NPD6899	Approved
0.6214	Remote Similarity	NPD5781	Clinical (unspecified phase)
0.6211	Remote Similarity	NPD6929	Approved
0.62	Remote Similarity	NPD7750	Discontinued
0.62	Remote Similarity	NPD7524	Approved
0.619	Remote Similarity	NPD3198	Approved
0.6186	Remote Similarity	NPD5209	Approved
0.6182	Remote Similarity	NPD5739	Approved
0.6182	Remote Similarity	NPD6675	Approved
0.6182	Remote Similarity	NPD7128	Approved
0.6182	Remote Similarity	NPD6402	Approved
0.6182	Remote Similarity	NPD6008	Approved
0.617	Remote Similarity	NPD6925	Approved
0.617	Remote Similarity	NPD5776	Phase 2
0.6168	Remote Similarity	NPD6648	Approved
0.6162	Remote Similarity	NPD1733	Clinical (unspecified phase)
0.6146	Remote Similarity	NPD7332	Phase 2
0.6146	Remote Similarity	NPD6930	Phase 2
0.6146	Remote Similarity	NPD6931	Approved
0.6139	Remote Similarity	NPD6903	Approved
0.6134	Remote Similarity	NPD7503	Approved
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
0.6134	Remote Similarity	NPD8033	Approved
0.6126	Remote Similarity	NPD5697	Approved
0.6116	Remote Similarity	NPD7492	Approved
0.6106	Remote Similarity	NPD6421	Discontinued
0.6106	Remote Similarity	NPD7290	Approved
0.6106	Remote Similarity	NPD6883	Approved
0.6106	Remote Similarity	NPD7102	Approved
0.61	Remote Similarity	NPD7146	Approved
0.61	Remote Similarity	NPD6409	Approved
0.61	Remote Similarity	NPD7334	Approved
0.61	Remote Similarity	NPD7521	Approved
0.61	Remote Similarity	NPD5330	Approved
0.61	Remote Similarity	NPD6684	Approved
0.6095	Remote Similarity	NPD5695	Phase 3
0.6092	Remote Similarity	NPD3197	Phase 1
0.6066	Remote Similarity	NPD6616	Approved
0.6066	Remote Similarity	NPD7507	Approved
0.6061	Remote Similarity	NPD6002	Phase 3
0.6061	Remote Similarity	NPD6004	Phase 3
0.6061	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6061	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6061	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6061	Remote Similarity	NPD6005	Phase 3
0.6053	Remote Similarity	NPD6649	Approved
0.6053	Remote Similarity	NPD6650	Approved
0.6053	Remote Similarity	NPD6847	Approved
0.6053	Remote Similarity	NPD6617	Approved
0.6053	Remote Similarity	NPD8130	Phase 1
0.6053	Remote Similarity	NPD6869	Approved
0.605	Remote Similarity	NPD6054	Approved
0.6048	Remote Similarity	NPD6362	Approved
0.6018	Remote Similarity	NPD6373	Approved
0.6018	Remote Similarity	NPD6012	Approved
0.6018	Remote Similarity	NPD6372	Approved
0.6018	Remote Similarity	NPD6014	Approved
0.6018	Remote Similarity	NPD6013	Approved
0.6017	Remote Similarity	NPD7328	Approved
0.6017	Remote Similarity	NPD7327	Approved
0.6016	Remote Similarity	NPD7078	Approved
0.6	Remote Similarity	NPD6647	Phase 2
0.6	Remote Similarity	NPD6882	Approved
0.6	Remote Similarity	NPD4756	Discovery
0.6	Remote Similarity	NPD6932	Approved
0.6	Remote Similarity	NPD8297	Approved
0.5982	Remote Similarity	NPD5701	Approved
0.598	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.5968	Remote Similarity	NPD7736	Approved
0.5966	Remote Similarity	NPD7516	Approved
0.5962	Remote Similarity	NPD7087	Discontinued
0.595	Remote Similarity	NPD6370	Approved
0.5948	Remote Similarity	NPD4632	Approved
0.5932	Remote Similarity	NPD7115	Discovery
0.5929	Remote Similarity	NPD6011	Approved
0.5926	Remote Similarity	NPD5696	Approved
0.5922	Remote Similarity	NPD6051	Approved
0.592	Remote Similarity	NPD7319	Approved
0.5917	Remote Similarity	NPD6059	Approved
0.5917	Remote Similarity	NPD8377	Approved
0.5917	Remote Similarity	NPD6319	Approved
0.5917	Remote Similarity	NPD8294	Approved
0.5909	Remote Similarity	NPD5211	Phase 2
0.59	Remote Similarity	NPD3666	Approved
0.59	Remote Similarity	NPD3133	Approved
0.59	Remote Similarity	NPD3665	Phase 1
0.59	Remote Similarity	NPD4786	Approved
0.5887	Remote Similarity	NPD8074	Phase 3
0.5887	Remote Similarity	NPD8293	Discontinued
0.5882	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.5868	Remote Similarity	NPD8296	Approved
0.5868	Remote Similarity	NPD6016	Approved
0.5868	Remote Similarity	NPD8380	Approved
0.5868	Remote Similarity	NPD8379	Approved
0.5868	Remote Similarity	NPD8378	Approved
0.5868	Remote Similarity	NPD8335	Approved
0.5868	Remote Similarity	NPD6015	Approved
0.5859	Remote Similarity	NPD3667	Approved
0.5842	Remote Similarity	NPD6893	Approved
0.582	Remote Similarity	NPD5988	Approved
0.581	Remote Similarity	NPD5281	Approved
0.581	Remote Similarity	NPD5284	Approved
0.5804	Remote Similarity	NPD5141	Approved
0.5798	Remote Similarity	NPD6009	Approved
0.5794	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.5789	Remote Similarity	NPD8039	Approved
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
0.5776	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.5773	Remote Similarity	NPD7322	Clinical (unspecified phase)
0.5773	Remote Similarity	NPD4238	Approved
0.5773	Remote Similarity	NPD4802	Phase 2
0.5772	Remote Similarity	NPD7604	Phase 2
0.5769	Remote Similarity	NPD4753	Phase 2
0.5758	Remote Similarity	NPD6898	Phase 1
0.5758	Remote Similarity	NPD6653	Approved
0.5746	Remote Similarity	NPD7137	Phase 2
0.5738	Remote Similarity	NPD5983	Phase 2

Structure

CID316629 OpenBabel06191716132D 25 26 0 0 1 0 0 0 0 0999 V2000 -1.7354 -5.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 -5.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -4.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 -3.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2065 1.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -2.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8464 0.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8756 2.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7354 -1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 -0.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1251 -0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 1.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 -1.5857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8683 0.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7354 0.1464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7409 0.2509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1422 1.0599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5330 1.2290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5666 3.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -0.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1203 1.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5885 3.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2358 4.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4615 1.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 14 21 1 1 0 0 0 15 25 1 0 0 0 0 16 11 1 1 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 12 1 6 0 0 0 17 19 1 0 0 0 0 18 22 1 6 0 0 0 19 13 1 6 0 0 0 19 25 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5282411
ChEMBL	CHEMBL1139
ZINC

Physicochemical Properties

Molecular Weight:	352.22
ALogP:	-2.913
MLogP:	3.11
XLogP:	2.976
# Rotatable Bonds:	14
Polar Surface Area:	86.99
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	25

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