NPASS Natural Product

Natural Product: NPC253749

Natural Product ID:	NPC253749
Common Name:	Allethrin
IUPAC Name:	(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
Synonyms:
Molecular Formula:	C19H26O3
Standard InCHIKey:	ZCVAOQKBXKSDMS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3
Canonical SMILES:	C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(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
NPO4617	Tanacetum cinerariifolium	Species	Asteraceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
AC50	3
Potency	77

Activity Type	# Activity
Individual Protein	19
Others	61

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT546	Individual Protein	Retinoid X receptor alpha	Homo sapiens	Potency	17782.8	nM	PubChem BioAssay data set
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	Potency	25118.9	nM	PubChem BioAssay data set
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	Potency	3.5	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	2	nM	PubChem BioAssay data set
NPT539	Individual Protein	Cellular tumor antigen p53	Homo sapiens	Potency	5	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	68589.6	nM	PubChem BioAssay data set
NPT158	Individual Protein	Nuclear receptor subfamily 1 group I member 2	Rattus norvegicus	Potency	22387.2	nM	PubChem BioAssay data set
NPT158	Individual Protein	Nuclear receptor subfamily 1 group I member 2	Rattus norvegicus	Potency	12589.3	nM	PubChem BioAssay data set
NPT866	Individual Protein	Peroxisome proliferator-activated receptor alpha	Homo sapiens	Potency	50118.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	24336.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	54482.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	25803.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	5826.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	23195.5	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	8230.1	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	18267.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	28952.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	3676.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	46281.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	57767.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	58264.6	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	51485.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	12589.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	39810.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	32764.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	5776.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	28183.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	51485.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	16281.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	36449	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	23195.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	8230.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	36.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	6481.6	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	43641.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	18424.9	nM	PubChem BioAssay data set
NPT162	Individual Protein	Heat shock protein beta-1	Homo sapiens	Potency	26025.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	26025.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	18267.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	50118.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	10272.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	30637.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	64816.5	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	16421.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	11526.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	12932.6	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	173.7	nM	PubChem BioAssay data set
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	Potency	46281.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	36762.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50	31622.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	61130.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	51928.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	32485.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50	70794.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50	10000	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 NPC253749 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	110
0.1-0.2	762
0.2-0.3	3961
0.3-0.4	11417
0.4-0.5	6784
0.5-0.6	5296
0.6-0.7	2280
0.7-0.8	279
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7976	Intermediate Similarity	NPC21471
0.7976	Intermediate Similarity	NPC33570
0.7949	Intermediate Similarity	NPC117746
0.7949	Intermediate Similarity	NPC15499
0.7949	Intermediate Similarity	NPC294434
0.7949	Intermediate Similarity	NPC259599
0.7901	Intermediate Similarity	NPC469690
0.7841	Intermediate Similarity	NPC284185
0.7791	Intermediate Similarity	NPC478144
0.7778	Intermediate Similarity	NPC128276
0.7778	Intermediate Similarity	NPC471220
0.7765	Intermediate Similarity	NPC96621
0.7763	Intermediate Similarity	NPC470256
0.7763	Intermediate Similarity	NPC276290
0.7738	Intermediate Similarity	NPC193198
0.7727	Intermediate Similarity	NPC253144
0.7722	Intermediate Similarity	NPC474758
0.7711	Intermediate Similarity	NPC275507
0.7683	Intermediate Similarity	NPC469620
0.7674	Intermediate Similarity	NPC474045
0.7674	Intermediate Similarity	NPC261253
0.7667	Intermediate Similarity	NPC53685
0.7654	Intermediate Similarity	NPC57744
0.7647	Intermediate Similarity	NPC475100
0.764	Intermediate Similarity	NPC123177
0.764	Intermediate Similarity	NPC150978
0.764	Intermediate Similarity	NPC70595
0.764	Intermediate Similarity	NPC74103
0.7632	Intermediate Similarity	NPC472266
0.7625	Intermediate Similarity	NPC329852
0.7619	Intermediate Similarity	NPC35556
0.7619	Intermediate Similarity	NPC85772
0.76	Intermediate Similarity	NPC470688
0.7595	Intermediate Similarity	NPC287878
0.7586	Intermediate Similarity	NPC478145
0.7564	Intermediate Similarity	NPC469660
0.7561	Intermediate Similarity	NPC474005
0.7561	Intermediate Similarity	NPC299235
0.7561	Intermediate Similarity	NPC184737
0.7558	Intermediate Similarity	NPC155873
0.7558	Intermediate Similarity	NPC161957
0.7532	Intermediate Similarity	NPC218477
0.7531	Intermediate Similarity	NPC27205
0.7529	Intermediate Similarity	NPC215294
0.7528	Intermediate Similarity	NPC8062
0.75	Intermediate Similarity	NPC471325
0.75	Intermediate Similarity	NPC476355
0.75	Intermediate Similarity	NPC42470
0.7473	Intermediate Similarity	NPC148463
0.7473	Intermediate Similarity	NPC167219
0.747	Intermediate Similarity	NPC178277
0.747	Intermediate Similarity	NPC471299
0.747	Intermediate Similarity	NPC150646
0.7468	Intermediate Similarity	NPC67076
0.7468	Intermediate Similarity	NPC257618
0.7468	Intermediate Similarity	NPC163003
0.7468	Intermediate Similarity	NPC319163
0.7467	Intermediate Similarity	NPC34883
0.7444	Intermediate Similarity	NPC472953
0.7442	Intermediate Similarity	NPC38569
0.7442	Intermediate Similarity	NPC163615
0.7442	Intermediate Similarity	NPC149869
0.7442	Intermediate Similarity	NPC474359
0.7442	Intermediate Similarity	NPC82297
0.7439	Intermediate Similarity	NPC474760
0.7436	Intermediate Similarity	NPC265574
0.7416	Intermediate Similarity	NPC78008
0.7412	Intermediate Similarity	NPC26624
0.7407	Intermediate Similarity	NPC475771
0.7407	Intermediate Similarity	NPC469669
0.7407	Intermediate Similarity	NPC469678
0.7403	Intermediate Similarity	NPC194871
0.7391	Intermediate Similarity	NPC474490
0.7386	Intermediate Similarity	NPC45957
0.7386	Intermediate Similarity	NPC72513
0.7386	Intermediate Similarity	NPC471657
0.7381	Intermediate Similarity	NPC223904
0.7381	Intermediate Similarity	NPC268827
0.7356	Intermediate Similarity	NPC189311
0.7356	Intermediate Similarity	NPC78089
0.7356	Intermediate Similarity	NPC261380
0.7356	Intermediate Similarity	NPC177932
0.7356	Intermediate Similarity	NPC125290
0.7342	Intermediate Similarity	NPC318766
0.734	Intermediate Similarity	NPC54843
0.734	Intermediate Similarity	NPC141191
0.7333	Intermediate Similarity	NPC217940
0.7333	Intermediate Similarity	NPC145666
0.7333	Intermediate Similarity	NPC51486
0.7326	Intermediate Similarity	NPC16488
0.7326	Intermediate Similarity	NPC161045
0.7326	Intermediate Similarity	NPC318468
0.7326	Intermediate Similarity	NPC475947
0.7326	Intermediate Similarity	NPC475989
0.7326	Intermediate Similarity	NPC39588
0.7317	Intermediate Similarity	NPC473223
0.7317	Intermediate Similarity	NPC40353
0.7317	Intermediate Similarity	NPC123360
0.7312	Intermediate Similarity	NPC185553
0.7308	Intermediate Similarity	NPC469679
0.7308	Intermediate Similarity	NPC469688
0.7303	Intermediate Similarity	NPC471956
0.7303	Intermediate Similarity	NPC475902
0.7294	Intermediate Similarity	NPC282293
0.7294	Intermediate Similarity	NPC325031
0.7284	Intermediate Similarity	NPC167049
0.7284	Intermediate Similarity	NPC469691
0.7284	Intermediate Similarity	NPC140287
0.7283	Intermediate Similarity	NPC84893
0.7273	Intermediate Similarity	NPC248125
0.7273	Intermediate Similarity	NPC70555
0.7273	Intermediate Similarity	NPC70422
0.7273	Intermediate Similarity	NPC220478
0.7273	Intermediate Similarity	NPC107787
0.7273	Intermediate Similarity	NPC279859
0.7273	Intermediate Similarity	NPC104961
0.7273	Intermediate Similarity	NPC38576
0.7273	Intermediate Similarity	NPC261721
0.7273	Intermediate Similarity	NPC469676
0.7262	Intermediate Similarity	NPC472965
0.7262	Intermediate Similarity	NPC63649
0.7262	Intermediate Similarity	NPC264227
0.7262	Intermediate Similarity	NPC270126
0.7253	Intermediate Similarity	NPC111114
0.7253	Intermediate Similarity	NPC300312
0.7253	Intermediate Similarity	NPC221282
0.7253	Intermediate Similarity	NPC290651
0.7253	Intermediate Similarity	NPC472814
0.7253	Intermediate Similarity	NPC177037
0.7253	Intermediate Similarity	NPC261607
0.725	Intermediate Similarity	NPC129665
0.7241	Intermediate Similarity	NPC238197
0.7234	Intermediate Similarity	NPC477949
0.7234	Intermediate Similarity	NPC53844
0.7234	Intermediate Similarity	NPC169205
0.7229	Intermediate Similarity	NPC41780
0.7229	Intermediate Similarity	NPC473825
0.7229	Intermediate Similarity	NPC187568
0.7229	Intermediate Similarity	NPC189206
0.7229	Intermediate Similarity	NPC65603
0.7222	Intermediate Similarity	NPC252860
0.7215	Intermediate Similarity	NPC476591
0.7215	Intermediate Similarity	NPC477449
0.7215	Intermediate Similarity	NPC473603
0.7215	Intermediate Similarity	NPC88877
0.7215	Intermediate Similarity	NPC477448
0.7215	Intermediate Similarity	NPC476059
0.7209	Intermediate Similarity	NPC475690
0.7209	Intermediate Similarity	NPC94200
0.7209	Intermediate Similarity	NPC200513
0.7209	Intermediate Similarity	NPC268122
0.7209	Intermediate Similarity	NPC173609
0.7204	Intermediate Similarity	NPC209355
0.7204	Intermediate Similarity	NPC476488
0.7204	Intermediate Similarity	NPC275960
0.7204	Intermediate Similarity	NPC90121
0.7204	Intermediate Similarity	NPC33473
0.7204	Intermediate Similarity	NPC48803
0.7204	Intermediate Similarity	NPC193645
0.7204	Intermediate Similarity	NPC476487
0.72	Intermediate Similarity	NPC151648
0.72	Intermediate Similarity	NPC47951
0.7195	Intermediate Similarity	NPC244166
0.7195	Intermediate Similarity	NPC226669
0.7195	Intermediate Similarity	NPC155587
0.7195	Intermediate Similarity	NPC193351
0.7195	Intermediate Similarity	NPC329826
0.7195	Intermediate Similarity	NPC138408
0.7195	Intermediate Similarity	NPC469414
0.7191	Intermediate Similarity	NPC473248
0.7191	Intermediate Similarity	NPC312561
0.7176	Intermediate Similarity	NPC47747
0.7176	Intermediate Similarity	NPC69271
0.7176	Intermediate Similarity	NPC74673
0.7176	Intermediate Similarity	NPC302426
0.7174	Intermediate Similarity	NPC115021
0.716	Intermediate Similarity	NPC222244
0.716	Intermediate Similarity	NPC295633
0.716	Intermediate Similarity	NPC474705
0.716	Intermediate Similarity	NPC269206
0.716	Intermediate Similarity	NPC276336
0.716	Intermediate Similarity	NPC16349
0.716	Intermediate Similarity	NPC470237
0.716	Intermediate Similarity	NPC58956
0.7159	Intermediate Similarity	NPC11804
0.7143	Intermediate Similarity	NPC93763
0.7143	Intermediate Similarity	NPC108816
0.7143	Intermediate Similarity	NPC474341
0.7143	Intermediate Similarity	NPC267231
0.7143	Intermediate Similarity	NPC469368
0.7143	Intermediate Similarity	NPC473455
0.7143	Intermediate Similarity	NPC469372
0.7143	Intermediate Similarity	NPC192006
0.7143	Intermediate Similarity	NPC471818
0.7126	Intermediate Similarity	NPC118423
0.7126	Intermediate Similarity	NPC108045
0.7126	Intermediate Similarity	NPC222358
0.7126	Intermediate Similarity	NPC474193
0.7126	Intermediate Similarity	NPC53867
0.7126	Intermediate Similarity	NPC12283

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC253749 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	134
0.1-0.2	1330
0.2-0.3	4138
0.3-0.4	2505
0.4-0.5	651
0.5-0.6	310
0.6-0.7	87
0.7-0.8	5
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9474	High Similarity	NPD5209	Approved
0.76	Intermediate Similarity	NPD2685	Clinical (unspecified phase)
0.7528	Intermediate Similarity	NPD5785	Approved
0.7356	Intermediate Similarity	NPD1694	Approved
0.7209	Intermediate Similarity	NPD4752	Clinical (unspecified phase)
0.7204	Intermediate Similarity	NPD1698	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD8039	Approved
0.6977	Remote Similarity	NPD4252	Approved
0.6966	Remote Similarity	NPD5363	Approved
0.6961	Remote Similarity	NPD6371	Approved
0.6941	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD7146	Approved
0.6889	Remote Similarity	NPD6684	Approved
0.6889	Remote Similarity	NPD5330	Approved
0.6889	Remote Similarity	NPD7521	Approved
0.6889	Remote Similarity	NPD6409	Approved
0.6889	Remote Similarity	NPD7334	Approved
0.6818	Remote Similarity	NPD4269	Approved
0.6818	Remote Similarity	NPD4270	Approved
0.6782	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD5362	Discontinued
0.6739	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD6903	Approved
0.6705	Remote Similarity	NPD5369	Approved
0.6703	Remote Similarity	NPD5786	Approved
0.6633	Remote Similarity	NPD4225	Approved
0.6593	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6582	Remote Similarity	NPD5325	Clinical (unspecified phase)
0.6556	Remote Similarity	NPD7154	Phase 3
0.6552	Remote Similarity	NPD4271	Approved
0.6552	Remote Similarity	NPD4268	Approved
0.6526	Remote Similarity	NPD5693	Phase 1
0.6526	Remote Similarity	NPD7637	Suspended
0.6489	Remote Similarity	NPD1695	Approved
0.6465	Remote Similarity	NPD7638	Approved
0.6444	Remote Similarity	NPD6435	Approved
0.6421	Remote Similarity	NPD6698	Approved
0.6421	Remote Similarity	NPD46	Approved
0.6413	Remote Similarity	NPD1733	Clinical (unspecified phase)
0.6404	Remote Similarity	NPD4819	Approved
0.6404	Remote Similarity	NPD4820	Approved
0.6404	Remote Similarity	NPD4821	Approved
0.6404	Remote Similarity	NPD4822	Approved
0.64	Remote Similarity	NPD7640	Approved
0.64	Remote Similarity	NPD7639	Approved
0.6392	Remote Similarity	NPD5282	Discontinued
0.6383	Remote Similarity	NPD5737	Approved
0.6383	Remote Similarity	NPD6672	Approved
0.6374	Remote Similarity	NPD5331	Approved
0.6374	Remote Similarity	NPD5332	Approved
0.6346	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6344	Remote Similarity	NPD4249	Approved
0.6333	Remote Similarity	NPD4790	Discontinued
0.6327	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD5370	Suspended
0.6316	Remote Similarity	NPD6051	Approved
0.6304	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6301	Remote Similarity	NPD6927	Phase 3
0.6277	Remote Similarity	NPD4250	Approved
0.6277	Remote Similarity	NPD4251	Approved
0.6273	Remote Similarity	NPD7115	Discovery
0.625	Remote Similarity	NPD5207	Approved
0.625	Remote Similarity	NPD7838	Discovery
0.6224	Remote Similarity	NPD6001	Approved
0.6222	Remote Similarity	NPD5368	Approved
0.6211	Remote Similarity	NPD5208	Approved
0.6186	Remote Similarity	NPD5694	Approved
0.6186	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.6186	Remote Similarity	NPD6411	Approved
0.6162	Remote Similarity	NPD5695	Phase 3
0.6146	Remote Similarity	NPD6673	Approved
0.6146	Remote Similarity	NPD6904	Approved
0.6146	Remote Similarity	NPD6080	Approved
0.6129	Remote Similarity	NPD3665	Phase 1
0.6129	Remote Similarity	NPD3133	Approved
0.6129	Remote Similarity	NPD3666	Approved
0.6122	Remote Similarity	NPD5778	Approved
0.6122	Remote Similarity	NPD5779	Approved
0.6105	Remote Similarity	NPD3573	Approved
0.6082	Remote Similarity	NPD5692	Phase 3
0.6064	Remote Similarity	NPD1696	Phase 3
0.6061	Remote Similarity	NPD7748	Approved
0.6061	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6061	Remote Similarity	NPD7900	Approved
0.6058	Remote Similarity	NPD6647	Phase 2
0.604	Remote Similarity	NPD6084	Phase 2
0.604	Remote Similarity	NPD6083	Phase 2
0.602	Remote Similarity	NPD7983	Approved
0.602	Remote Similarity	NPD6050	Approved
0.6	Remote Similarity	NPD4519	Discontinued
0.6	Remote Similarity	NPD6098	Approved
0.6	Remote Similarity	NPD4246	Clinical (unspecified phase)
0.6	Remote Similarity	NPD4623	Approved
0.5981	Remote Similarity	NPD6686	Approved
0.598	Remote Similarity	NPD5696	Approved
0.5979	Remote Similarity	NPD6101	Approved
0.5979	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.596	Remote Similarity	NPD6399	Phase 3
0.5957	Remote Similarity	NPD5766	Clinical (unspecified phase)
0.5943	Remote Similarity	NPD6008	Approved
0.5926	Remote Similarity	NPD4194	Approved
0.5926	Remote Similarity	NPD4191	Approved
0.5926	Remote Similarity	NPD4193	Approved
0.5926	Remote Similarity	NPD4192	Approved
0.589	Remote Similarity	NPD5343	Approved
0.5888	Remote Similarity	NPD5697	Approved
0.5882	Remote Similarity	NPD5959	Approved
0.5882	Remote Similarity	NPD7902	Approved
0.5859	Remote Similarity	NPD5281	Approved
0.5859	Remote Similarity	NPD5284	Approved
0.5859	Remote Similarity	NPD7515	Phase 2
0.5833	Remote Similarity	NPD6881	Approved
0.5833	Remote Similarity	NPD6011	Approved
0.5833	Remote Similarity	NPD6899	Approved
0.5833	Remote Similarity	NPD3618	Phase 1
0.5833	Remote Similarity	NPD5279	Phase 3
0.5825	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.5814	Remote Similarity	NPD4137	Phase 3
0.581	Remote Similarity	NPD7632	Discontinued
0.5794	Remote Similarity	NPD6675	Approved
0.5794	Remote Similarity	NPD7128	Approved
0.5794	Remote Similarity	NPD5739	Approved
0.5794	Remote Similarity	NPD6402	Approved
0.5784	Remote Similarity	NPD7839	Suspended
0.578	Remote Similarity	NPD6012	Approved
0.578	Remote Similarity	NPD6013	Approved
0.578	Remote Similarity	NPD6014	Approved
0.5769	Remote Similarity	NPD6648	Approved
0.5747	Remote Similarity	NPD4747	Approved
0.5747	Remote Similarity	NPD4691	Approved
0.5745	Remote Similarity	NPD4223	Phase 3
0.5745	Remote Similarity	NPD3667	Approved
0.5745	Remote Similarity	NPD4221	Approved
0.5741	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.5741	Remote Similarity	NPD5701	Approved
0.573	Remote Similarity	NPD4687	Approved
0.573	Remote Similarity	NPD4058	Approved
0.5727	Remote Similarity	NPD7102	Approved
0.5727	Remote Similarity	NPD7290	Approved
0.5727	Remote Similarity	NPD6883	Approved
0.5714	Remote Similarity	NPD4756	Discovery
0.5714	Remote Similarity	NPD5344	Discontinued
0.57	Remote Similarity	NPD6079	Approved
0.5699	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.5688	Remote Similarity	NPD7320	Approved
0.5686	Remote Similarity	NPD5654	Approved
0.5684	Remote Similarity	NPD6110	Phase 1
0.5682	Remote Similarity	NPD5276	Approved
0.5676	Remote Similarity	NPD6869	Approved
0.5676	Remote Similarity	NPD6847	Approved
0.5676	Remote Similarity	NPD6650	Approved
0.5676	Remote Similarity	NPD8130	Phase 1
0.5676	Remote Similarity	NPD6649	Approved
0.5676	Remote Similarity	NPD6617	Approved
0.567	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.567	Remote Similarity	NPD5690	Phase 2
0.5658	Remote Similarity	NPD28	Approved
0.5658	Remote Similarity	NPD29	Approved
0.5657	Remote Similarity	NPD4753	Phase 2
0.5657	Remote Similarity	NPD5328	Approved
0.5652	Remote Similarity	NPD7322	Clinical (unspecified phase)
0.5647	Remote Similarity	NPD7331	Phase 2
0.5647	Remote Similarity	NPD6108	Clinical (unspecified phase)
0.5644	Remote Similarity	NPD4202	Approved
0.5638	Remote Similarity	NPD6902	Approved
0.5636	Remote Similarity	NPD6372	Approved
0.5636	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.5636	Remote Similarity	NPD6413	Approved
0.5636	Remote Similarity	NPD6373	Approved
0.5631	Remote Similarity	NPD4792	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD3668	Phase 3
0.5625	Remote Similarity	NPD4786	Approved
0.5625	Remote Similarity	NPD4197	Approved
0.5625	Remote Similarity	NPD6882	Approved
0.5625	Remote Similarity	NPD6053	Discontinued
0.5625	Remote Similarity	NPD8297	Approved
0.5616	Remote Similarity	NPD3174	Discontinued

Structure

CID253749 OpenBabel06191716052D 22 23 0 0 1 0 0 0 0 0999 V2000 6.0001 2.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5297 -1.1386 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0865 1.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 0.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 0.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2024 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0979 2.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 19 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11442
ChEMBL	CHEMBL1872535
ZINC

Physicochemical Properties

Molecular Weight:	302.19
ALogP:	3.5716
MLogP:	3.22
XLogP:	3.714
# Rotatable Bonds:	11
Polar Surface Area:	43.37
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	22

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