NPASS Natural Product

Natural Product: NPC199335

Natural Product ID:	NPC199335
Common Name:	1-Butyrylphloroglucinol-Beta-D-Glucopyranoside
IUPAC Name:	1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-1-one
Synonyms:
Molecular Formula:	C16H22O9
Standard InCHIKey:	WVNHYQZOJMNKPX-YMILTQATSA-N
Standard InCHI:	InChI=1S/C16H22O9/c1-2-3-8(19)12-9(20)4-7(18)5-10(12)24-16-15(23)14(22)13(21)11(6-17)25-16/h4-5,11,13-18,20-23H,2-3,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
Canonical SMILES:	CCCC(=O)c1c(cc(cc1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO5384	Ligustrum obtusifolium	Species	Oleaceae	Eukaryota		UNPD*
NPO9305	Iotrochota purpurea	Species	Iotrochotidae	Eukaryota		UNPD*
NPO11553	Phebalium dentatum	Species	Rutaceae	Eukaryota		UNPD*
NPO10393	Ophidiaster ophidianus	Species	Ophidiasteridae	Eukaryota		UNPD*
NPO5823	Helichrysum auriceps	Species	Asteraceae	Eukaryota		UNPD*
NPO8035	Tylophora tanakae	Species	Apocynaceae	Eukaryota		UNPD*
NPO20291	Phyllanthus oligospermus	Species	Phyllanthaceae	Eukaryota		UNPD*
NPO11699	Ecballium elaterium	Species	Cucurbitaceae	Eukaryota		UNPD*
NPO9672	Lotus ucrainicus	Species	Fabaceae	Eukaryota		UNPD*
NPO9922	Myelobia smerintha	Species	Crambidae	Eukaryota		UNPD*
NPO12436	Quercus imbricaria	Species	Fagaceae	Eukaryota		UNPD*
NPO4493	Polygonum flaccidum	Species	Polygonaceae	Eukaryota		UNPD*
NPO7709	Spiracantha cornifolia	Species	Asteraceae	Eukaryota		UNPD*
NPO12308	Metridium senile	Species	Metridiidae	Eukaryota		UNPD*
NPO3736	Scrophularia koelzii	Species	Scrophulariaceae	Eukaryota		UNPD*
NPO761	Fagus fusca	Species	Fagaceae	Eukaryota		UNPD*
NPO2298	Streptomyces platensis	Species	Streptomycetaceae	Bacteria		UNPD*
NPO12188	Datisca glomerata	Species	Datiscaceae	Eukaryota		UNPD*
NPO10737	Asteriscus aquaticus	Species	Asteraceae	Eukaryota		UNPD*
NPO15252	Clathria prolifera	Species	Microcionidae	Eukaryota		UNPD*
NPO10900	Cinnamomum subavenium	Species	Lauraceae	Eukaryota	Leaves	PMID[23025417]
NPO7045	Viviparus japonicus	Species	Viviparidae	Eukaryota		UNPD*
NPO32468	tripolium vulgare	Species	Asteraceae	Eukaryota		PMID[25981689]
NPO10900	Cinnamomum subavenium	Species	Lauraceae	Eukaryota		UNPD*
NPO4138	Betula platyphylla	Species	Betulaceae	Eukaryota		UNPD*
NPO12669	Cassine papillosa	Species	Celastraceae	Eukaryota		UNPD*
NPO1182	Croton montevidensis	Species	Euphorbiaceae	Eukaryota		UNPD*
NPO3378	Alstonia undulifolia	Species	Apocynaceae	Eukaryota		UNPD*
NPO11811	Capparis ovata	Species	Capparaceae	Eukaryota		UNPD*
NPO12544	Dioscorea olfersiana	Species	Dioscoreaceae	Eukaryota		UNPD*
NPO5008	Hubertia tomentosa	Species	Asteraceae	Eukaryota		UNPD*
NPO11256	Pseudowintera colorata	Species	Winteraceae	Eukaryota		UNPD*
NPO12888	Echinus microtuberculatus	Species	Echinidae	Eukaryota		UNPD*
NPO6253	Conus pulicarius	Species	Conidae	Eukaryota		UNPD*
NPO9509	Charpentiera obovata	Species	Amaranthaceae	Eukaryota		UNPD*
NPO2608	Solanum andigena	Species	Solanaceae	Eukaryota		UNPD*
NPO8477	Myristica cagayanensis	Species	Myristicaceae	Eukaryota		UNPD*

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	4
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	150000	nM	23025417
NPT323	Cell Line	SW-620	Homo sapiens	IC50	=	410	nM	25981689
NPT148	Cell Line	HCT-15	Homo sapiens	IC50	=	1910	nM	25981689
NPT75	Cell Line	U251	Homo sapiens	IC50	=	19700	nM	25981689
NPT1535	Cell Line	U-87 MG	Homo sapiens	IC50	=	3890	nM	25981689

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 NPC199335 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	247
0.1-0.2	1059
0.2-0.3	2525
0.3-0.4	5545
0.4-0.5	7180
0.5-0.6	3366
0.6-0.7	3807
0.7-0.8	4241
0.8-0.85	1882
0.85-0.9	816
0.9-0.95	188
0.95-1	33

Similarity Score	Similarity Level	Natural Product ID
0.9929	High Similarity	NPC23084
0.986	High Similarity	NPC214454
0.986	High Similarity	NPC106025
0.986	High Similarity	NPC477240
0.986	High Similarity	NPC191154
0.9792	High Similarity	NPC134819
0.9792	High Similarity	NPC190217
0.9658	High Similarity	NPC108706
0.9658	High Similarity	NPC211158
0.9658	High Similarity	NPC78021
0.9658	High Similarity	NPC106625
0.9658	High Similarity	NPC87304
0.9658	High Similarity	NPC268950
0.965	High Similarity	NPC218685
0.9592	High Similarity	NPC470604
0.9592	High Similarity	NPC27408
0.9592	High Similarity	NPC99233
0.9592	High Similarity	NPC95090
0.9592	High Similarity	NPC470605
0.9592	High Similarity	NPC470603
0.9589	High Similarity	NPC259767
0.9589	High Similarity	NPC259182
0.9589	High Similarity	NPC88484
0.9589	High Similarity	NPC121001
0.9586	High Similarity	NPC213723
0.9527	High Similarity	NPC127406
0.9527	High Similarity	NPC206378
0.9524	High Similarity	NPC210003
0.9524	High Similarity	NPC29763
0.9524	High Similarity	NPC143851
0.9524	High Similarity	NPC39360
0.9524	High Similarity	NPC83283
0.9521	High Similarity	NPC23253
0.9463	High Similarity	NPC44931
0.9463	High Similarity	NPC108831
0.9463	High Similarity	NPC129827
0.9463	High Similarity	NPC23817
0.9463	High Similarity	NPC6985
0.9463	High Similarity	NPC43638
0.9463	High Similarity	NPC182634
0.9463	High Similarity	NPC470606
0.9463	High Similarity	NPC60966
0.9463	High Similarity	NPC65003
0.9463	High Similarity	NPC473512
0.9459	High Similarity	NPC97052
0.9459	High Similarity	NPC169248
0.9459	High Similarity	NPC26195
0.9459	High Similarity	NPC39351
0.9459	High Similarity	NPC72649
0.9452	High Similarity	NPC38775
0.94	High Similarity	NPC470607
0.94	High Similarity	NPC41121
0.94	High Similarity	NPC73511
0.94	High Similarity	NPC472459
0.94	High Similarity	NPC138811
0.94	High Similarity	NPC473634
0.94	High Similarity	NPC22062
0.94	High Similarity	NPC111929
0.94	High Similarity	NPC320283
0.9396	High Similarity	NPC203500
0.9396	High Similarity	NPC149368
0.9396	High Similarity	NPC307938
0.9396	High Similarity	NPC261866
0.9396	High Similarity	NPC323593
0.9396	High Similarity	NPC170475
0.9396	High Similarity	NPC265480
0.9338	High Similarity	NPC153342
0.9338	High Similarity	NPC187379
0.9338	High Similarity	NPC473623
0.9338	High Similarity	NPC142860
0.9338	High Similarity	NPC97285
0.9338	High Similarity	NPC271270
0.9338	High Similarity	NPC246469
0.9333	High Similarity	NPC78263
0.9333	High Similarity	NPC54802
0.9333	High Similarity	NPC161749
0.9333	High Similarity	NPC197304
0.9333	High Similarity	NPC77672
0.9333	High Similarity	NPC197896
0.9333	High Similarity	NPC122809
0.9333	High Similarity	NPC313163
0.9333	High Similarity	NPC133671
0.9333	High Similarity	NPC156457
0.9333	High Similarity	NPC258035
0.9333	High Similarity	NPC135391
0.9276	High Similarity	NPC139320
0.9276	High Similarity	NPC129217
0.9276	High Similarity	NPC303913
0.9276	High Similarity	NPC159579
0.9276	High Similarity	NPC85707
0.9276	High Similarity	NPC265885
0.9276	High Similarity	NPC473438
0.9276	High Similarity	NPC163242
0.9276	High Similarity	NPC476215
0.9276	High Similarity	NPC101636
0.9276	High Similarity	NPC224530
0.9276	High Similarity	NPC276377
0.9276	High Similarity	NPC259957
0.9276	High Similarity	NPC216496
0.9276	High Similarity	NPC253788
0.9276	High Similarity	NPC215710
0.9276	High Similarity	NPC173582
0.9276	High Similarity	NPC181465
0.9276	High Similarity	NPC249281
0.9276	High Similarity	NPC246943
0.9276	High Similarity	NPC116458
0.9276	High Similarity	NPC48093
0.9272	High Similarity	NPC308265
0.9267	High Similarity	NPC17521
0.9267	High Similarity	NPC45165
0.9267	High Similarity	NPC295613
0.9267	High Similarity	NPC473657
0.9216	High Similarity	NPC27942
0.9216	High Similarity	NPC298171
0.9216	High Similarity	NPC259834
0.9216	High Similarity	NPC127782
0.9216	High Similarity	NPC44947
0.9216	High Similarity	NPC475382
0.9216	High Similarity	NPC150164
0.9216	High Similarity	NPC240306
0.9216	High Similarity	NPC190450
0.9216	High Similarity	NPC300537
0.9216	High Similarity	NPC131745
0.9216	High Similarity	NPC473043
0.9211	High Similarity	NPC472320
0.9211	High Similarity	NPC304741
0.9211	High Similarity	NPC471079
0.9211	High Similarity	NPC271479
0.9211	High Similarity	NPC200708
0.9211	High Similarity	NPC136761
0.9211	High Similarity	NPC470405
0.9205	High Similarity	NPC288084
0.9184	High Similarity	NPC10097
0.9156	High Similarity	NPC88023
0.9156	High Similarity	NPC183672
0.9156	High Similarity	NPC284960
0.9156	High Similarity	NPC124155
0.9156	High Similarity	NPC19709
0.9156	High Similarity	NPC257566
0.9156	High Similarity	NPC121703
0.9156	High Similarity	NPC222936
0.9156	High Similarity	NPC473644
0.9156	High Similarity	NPC243930
0.9156	High Similarity	NPC66087
0.9156	High Similarity	NPC309025
0.9156	High Similarity	NPC278419
0.9156	High Similarity	NPC94777
0.9156	High Similarity	NPC179198
0.9156	High Similarity	NPC311850
0.915	High Similarity	NPC282169
0.915	High Similarity	NPC135846
0.915	High Similarity	NPC47923
0.915	High Similarity	NPC470125
0.915	High Similarity	NPC210961
0.915	High Similarity	NPC477628
0.915	High Similarity	NPC270675
0.915	High Similarity	NPC297987
0.915	High Similarity	NPC477629
0.915	High Similarity	NPC170052
0.915	High Similarity	NPC472994
0.915	High Similarity	NPC195685
0.915	High Similarity	NPC64305
0.9145	High Similarity	NPC104677
0.9145	High Similarity	NPC43761
0.9122	High Similarity	NPC307052
0.9122	High Similarity	NPC139966
0.9116	High Similarity	NPC302989
0.9116	High Similarity	NPC47388
0.9116	High Similarity	NPC470670
0.9116	High Similarity	NPC473133
0.9116	High Similarity	NPC91902
0.9097	High Similarity	NPC294722
0.9097	High Similarity	NPC22832
0.9097	High Similarity	NPC139060
0.9097	High Similarity	NPC135358
0.9097	High Similarity	NPC72016
0.9097	High Similarity	NPC287889
0.9097	High Similarity	NPC475979
0.9097	High Similarity	NPC311830
0.9091	High Similarity	NPC77660
0.9091	High Similarity	NPC472876
0.9091	High Similarity	NPC189142
0.9085	High Similarity	NPC110349
0.9038	High Similarity	NPC477613
0.9038	High Similarity	NPC221342
0.9038	High Similarity	NPC12013
0.9038	High Similarity	NPC298666
0.9038	High Similarity	NPC32641
0.9038	High Similarity	NPC68592
0.9038	High Similarity	NPC115674
0.9038	High Similarity	NPC186816
0.9038	High Similarity	NPC236934
0.9038	High Similarity	NPC262222
0.9038	High Similarity	NPC476470
0.9038	High Similarity	NPC210073
0.9038	High Similarity	NPC328940
0.9038	High Similarity	NPC142142
0.9038	High Similarity	NPC11432
0.9038	High Similarity	NPC277174
0.9038	High Similarity	NPC64425

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC199335 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	258
0.1-0.2	835
0.2-0.3	1762
0.3-0.4	2589
0.4-0.5	1981
0.5-0.6	1126
0.6-0.7	416
0.7-0.8	149
0.8-0.85	26
0.85-0.9	18
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9333	High Similarity	NPD4381	Clinical (unspecified phase)
0.8924	High Similarity	NPD7804	Clinical (unspecified phase)
0.8924	High Similarity	NPD7054	Approved
0.8868	High Similarity	NPD7472	Approved
0.8868	High Similarity	NPD7074	Phase 3
0.8812	High Similarity	NPD6797	Phase 2
0.8758	High Similarity	NPD7251	Discontinued
0.8742	High Similarity	NPD3818	Discontinued
0.8704	High Similarity	NPD7808	Phase 3
0.8684	High Similarity	NPD4380	Phase 2
0.863	High Similarity	NPD1550	Clinical (unspecified phase)
0.863	High Similarity	NPD1552	Clinical (unspecified phase)
0.859	High Similarity	NPD7075	Discontinued
0.8589	High Similarity	NPD4338	Clinical (unspecified phase)
0.8571	High Similarity	NPD1549	Phase 2
0.8571	High Similarity	NPD1934	Approved
0.8533	High Similarity	NPD6799	Approved
0.8528	High Similarity	NPD6559	Discontinued
0.8516	High Similarity	NPD2393	Clinical (unspecified phase)
0.8452	Intermediate Similarity	NPD6801	Discontinued
0.8397	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8385	Intermediate Similarity	NPD6166	Phase 2
0.8385	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8385	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8355	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.828	Intermediate Similarity	NPD2801	Approved
0.8269	Intermediate Similarity	NPD7411	Suspended
0.8247	Intermediate Similarity	NPD5403	Approved
0.8228	Intermediate Similarity	NPD3817	Phase 2
0.8228	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8219	Intermediate Similarity	NPD1240	Approved
0.8212	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8205	Intermediate Similarity	NPD6599	Discontinued
0.8188	Intermediate Similarity	NPD2796	Approved
0.8176	Intermediate Similarity	NPD3882	Suspended
0.8176	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.817	Intermediate Similarity	NPD1511	Approved
0.8121	Intermediate Similarity	NPD1510	Phase 2
0.8117	Intermediate Similarity	NPD5401	Approved
0.8117	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8108	Intermediate Similarity	NPD1607	Approved
0.8079	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8065	Intermediate Similarity	NPD1512	Approved
0.805	Intermediate Similarity	NPD7819	Suspended
0.8	Intermediate Similarity	NPD5402	Approved
0.7975	Intermediate Similarity	NPD6959	Discontinued
0.7959	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7958	Intermediate Similarity	NPD1091	Approved
0.7908	Intermediate Similarity	NPD2800	Approved
0.7867	Intermediate Similarity	NPD6651	Approved
0.7857	Intermediate Similarity	NPD4628	Phase 3
0.7848	Intermediate Similarity	NPD1653	Approved
0.7831	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD1551	Phase 2
0.7811	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD2533	Approved
0.7771	Intermediate Similarity	NPD2534	Approved
0.7771	Intermediate Similarity	NPD2532	Approved
0.7705	Intermediate Similarity	NPD7584	Approved
0.7697	Intermediate Similarity	NPD5494	Approved
0.7677	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7674	Intermediate Similarity	NPD8312	Approved
0.7674	Intermediate Similarity	NPD8313	Approved
0.7633	Intermediate Similarity	NPD3751	Discontinued
0.7628	Intermediate Similarity	NPD3750	Approved
0.7622	Intermediate Similarity	NPD7768	Phase 2
0.7607	Intermediate Similarity	NPD8455	Phase 2
0.7605	Intermediate Similarity	NPD6232	Discontinued
0.7605	Intermediate Similarity	NPD3787	Discontinued
0.7588	Intermediate Similarity	NPD5844	Phase 1
0.7584	Intermediate Similarity	NPD6832	Phase 2
0.7576	Intermediate Similarity	NPD3749	Approved
0.7574	Intermediate Similarity	NPD7473	Discontinued
0.7566	Intermediate Similarity	NPD1933	Approved
0.7566	Intermediate Similarity	NPD230	Phase 1
0.7564	Intermediate Similarity	NPD1652	Phase 2
0.7564	Intermediate Similarity	NPD1243	Approved
0.7562	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7562	Intermediate Similarity	NPD920	Approved
0.7545	Intermediate Similarity	NPD7199	Phase 2
0.7534	Intermediate Similarity	NPD9717	Approved
0.75	Intermediate Similarity	NPD1203	Approved
0.75	Intermediate Similarity	NPD5953	Discontinued
0.75	Intermediate Similarity	NPD1465	Phase 2
0.7485	Intermediate Similarity	NPD7286	Phase 2
0.7484	Intermediate Similarity	NPD2935	Discontinued
0.7473	Intermediate Similarity	NPD6778	Approved
0.7473	Intermediate Similarity	NPD6776	Approved
0.7473	Intermediate Similarity	NPD6781	Approved
0.7473	Intermediate Similarity	NPD6779	Approved
0.7473	Intermediate Similarity	NPD6782	Approved
0.7473	Intermediate Similarity	NPD6777	Approved
0.7473	Intermediate Similarity	NPD6780	Approved
0.7466	Intermediate Similarity	NPD422	Phase 1
0.7452	Intermediate Similarity	NPD2654	Approved
0.7439	Intermediate Similarity	NPD37	Approved
0.7438	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7433	Intermediate Similarity	NPD8151	Discontinued
0.7427	Intermediate Similarity	NPD7228	Approved
0.7425	Intermediate Similarity	NPD6234	Discontinued
0.7421	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD7033	Discontinued
0.741	Intermediate Similarity	NPD4966	Approved
0.741	Intermediate Similarity	NPD4965	Approved
0.741	Intermediate Similarity	NPD4967	Phase 2
0.7403	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD1613	Approved
0.7372	Intermediate Similarity	NPD6099	Approved
0.7372	Intermediate Similarity	NPD6100	Approved
0.7356	Intermediate Similarity	NPD7685	Pre-registration
0.7353	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD7435	Discontinued
0.7347	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD447	Suspended
0.7338	Intermediate Similarity	NPD5124	Phase 1
0.7325	Intermediate Similarity	NPD2344	Approved
0.7321	Intermediate Similarity	NPD919	Approved
0.7314	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD9545	Approved
0.7308	Intermediate Similarity	NPD2799	Discontinued
0.7308	Intermediate Similarity	NPD3748	Approved
0.7296	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD5710	Approved
0.7294	Intermediate Similarity	NPD5711	Approved
0.7287	Intermediate Similarity	NPD7585	Approved
0.7278	Intermediate Similarity	NPD2424	Discontinued
0.7273	Intermediate Similarity	NPD943	Approved
0.7267	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7263	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7263	Intermediate Similarity	NPD7783	Phase 2
0.7258	Intermediate Similarity	NPD7698	Approved
0.7258	Intermediate Similarity	NPD7696	Phase 3
0.7258	Intermediate Similarity	NPD7697	Approved
0.7256	Intermediate Similarity	NPD7458	Discontinued
0.7255	Intermediate Similarity	NPD6798	Discontinued
0.7251	Intermediate Similarity	NPD3926	Phase 2
0.7237	Intermediate Similarity	NPD4908	Phase 1
0.7235	Intermediate Similarity	NPD1247	Approved
0.7234	Intermediate Similarity	NPD7583	Approved
0.7219	Intermediate Similarity	NPD1019	Discontinued
0.7219	Intermediate Similarity	NPD7870	Phase 2
0.7219	Intermediate Similarity	NPD2798	Approved
0.7219	Intermediate Similarity	NPD7871	Phase 2
0.7215	Intermediate Similarity	NPD7266	Discontinued
0.7208	Intermediate Similarity	NPD6233	Phase 2
0.7204	Intermediate Similarity	NPD6823	Phase 2
0.7198	Intermediate Similarity	NPD6535	Approved
0.7198	Intermediate Similarity	NPD4363	Phase 3
0.7198	Intermediate Similarity	NPD4360	Phase 2
0.7198	Intermediate Similarity	NPD6534	Approved
0.7196	Intermediate Similarity	NPD7701	Phase 2
0.7192	Intermediate Similarity	NPD1548	Phase 1
0.719	Intermediate Similarity	NPD3027	Phase 3
0.7172	Intermediate Similarity	NPD9493	Approved
0.7171	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7167	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD3226	Approved
0.7143	Intermediate Similarity	NPD2313	Discontinued
0.7143	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3268	Approved
0.7143	Intermediate Similarity	NPD2309	Approved
0.7124	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD7874	Approved
0.7117	Intermediate Similarity	NPD4661	Approved
0.7117	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD4662	Approved
0.7115	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD6355	Discontinued
0.7114	Intermediate Similarity	NPD1610	Phase 2
0.711	Intermediate Similarity	NPD2403	Approved
0.711	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD5647	Approved
0.7095	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD1241	Discontinued
0.7083	Intermediate Similarity	NPD7801	Approved
0.7081	Intermediate Similarity	NPD7700	Phase 2
0.7081	Intermediate Similarity	NPD7699	Phase 2
0.7062	Intermediate Similarity	NPD7240	Approved
0.7062	Intermediate Similarity	NPD6104	Discontinued
0.7056	Intermediate Similarity	NPD8434	Phase 2
0.7055	Intermediate Similarity	NPD7390	Discontinued
0.7041	Intermediate Similarity	NPD5353	Approved
0.7039	Intermediate Similarity	NPD2797	Approved
0.7037	Intermediate Similarity	NPD6190	Approved
0.7032	Intermediate Similarity	NPD1296	Phase 2
0.7032	Intermediate Similarity	NPD411	Approved
0.7025	Intermediate Similarity	NPD7097	Phase 1
0.7	Intermediate Similarity	NPD2346	Discontinued
0.6987	Remote Similarity	NPD4062	Phase 3
0.6981	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD3225	Approved
0.6957	Remote Similarity	NPD6212	Phase 3
0.6957	Remote Similarity	NPD6213	Phase 3
0.6957	Remote Similarity	NPD6214	Clinical (unspecified phase)

Structure

CID199335 OpenBabel06191715592D 25 26 0 0 1 0 0 0 0 0999 V2000 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 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 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 2 0 0 0 0 9 12 2 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 6 1 6 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 1 0 0 0 14 15 1 0 0 0 0 14 22 1 6 0 0 0 15 16 1 0 0 0 0 15 23 1 1 0 0 0 16 24 1 6 0 0 0 16 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	51357548
ChEMBL	CHEMBL2152488
ZINC

Physicochemical Properties

Molecular Weight:	358.13
ALogP:	-3.5935
MLogP:	2.23
XLogP:	-0.448
# Rotatable Bonds:	13
Polar Surface Area:	156.91
# H-Bond Aceptor:	6
# H-Bond Donor:	6
# Rings:	2
# Heavy Atoms:	25

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