NPASS Natural Product

Natural Product: NPC4827

Natural Product ID:	NPC4827
Common Name:	Ethyl (1R,4Ar,4Br,10Ar)-1,4A-Dimethyl-7-Propan-2-Yl-2,3,4,4B,5,6,10,10A-Octahydrophenanthrene-1-Carboxylate
IUPAC Name:	ethyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
Synonyms:
Molecular Formula:	C22H34O2
Standard InCHIKey:	AGUBCDYYAKENKG-YVNJGZBMSA-N
Standard InCHI:	InChI=1S/C22H34O2/c1-6-24-20(23)22(5)13-7-12-21(4)18-10-8-16(15(2)3)14-17(18)9-11-19(21)22/h9,14-15,18-19H,6-8,10-13H2,1-5H3/t18-,19+,21+,22+/m0/s1
Canonical SMILES:	CCOC(=O)[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=C1)C(C)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO28545	Scymnorhinus lichia	NA	NA	NA	UNPD*
NPO28807	Laggera pterodonta	Species	Asteraceae	Eukaryota	UNPD*
NPO28337	Pimpinella peregrina	Species	Apiaceae	Eukaryota	UNPD*
NPO28196	Brachylaena perrieri	Species	Asteraceae	Eukaryota	UNPD*
NPO28842	Oscillatoria raoi	Species	Oscillatoriaceae	Bacteria	UNPD*
NPO28233	Diplotropis ferruginea	Species	Fabaceae	Eukaryota	UNPD*
NPO28701	Salvia lanigera	Species	Lamiaceae	Eukaryota	UNPD*
NPO28559	Julbernardia globifera	Species	Fabaceae	Eukaryota	UNPD*
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	UNPD*
NPO28145	Dendrodoris limbata	Species	Dendrodorididae	Eukaryota	UNPD*
NPO7698	Elettaria cardamomum	Species	Zingiberaceae	Eukaryota	UNPD*
NPO28778	Eucalyptus viminalis	Species	Myrtaceae	Eukaryota	UNPD*
NPO27988	Salvia pisidica	Species	Lamiaceae	Eukaryota	UNPD*
NPO28830	Acronychia haplophylla	Species	Rutaceae	Eukaryota	UNPD*
NPO28739	Othonna macrophylla	Species	Asteraceae	Eukaryota	UNPD*
NPO28895	Pinus monticola	Species	Pinaceae	Eukaryota	UNPD*
NPO17288	Piliostigma thonningii	Species	Fabaceae	Eukaryota	UNPD*
NPO28326	Uncaria longiflora	Species	Rubiaceae	Eukaryota	UNPD*
NPO28932	Myrrhis odorata	Species	Apiaceae	Eukaryota	UNPD*
NPO28127	Ursinia speciosa	Species	Asteraceae	Eukaryota	UNPD*
NPO24144	Ophiomastix mixta	Species	Ophiocomidae	Eukaryota	UNPD*
NPO28435	Solanum crinitum	Species	Solanaceae	Eukaryota	UNPD*
NPO28641	Tubocapsicum anomalum	Species	Solanaceae	Eukaryota	UNPD*
NPO28464	Mentha sylvestris	Species	Lamiaceae	Eukaryota	UNPD*
NPO28765	Miliusa balansae	Species	Annonaceae	Eukaryota	UNPD*
NPO28213	Humicola grisea	Species	Chaetomiaceae	Eukaryota	UNPD*
NPO28669	Cuscuta australis	Species	Convolvulaceae	Eukaryota	UNPD*
NPO21547	Crinum giganteum	Species	Amaryllidaceae	Eukaryota	UNPD*
NPO28112	Amauris niavius	Species	Nymphalidae	Eukaryota	UNPD*
NPO28065	Pentachondra pumila	Species	Ericaceae	Eukaryota	UNPD*
NPO28384	Ascotricha chartarum	Species	Xylariaceae	Eukaryota	UNPD*
NPO28414	Medicosma fareana	Species	Rutaceae	Eukaryota	UNPD*
NPO28280	Cetraria komarovii	Species	Parmeliaceae	Eukaryota	UNPD*
NPO28266	Phlomis ostrowskiana	Species	Lamiaceae	Eukaryota	UNPD*
NPO24010	Buglossoides arvensis	Species	Boraginaceae	Eukaryota	UNPD*
NPO27927	Alligator sinensis	Species	Alligatoridae	Eukaryota	UNPD*
NPO28171	Anacyclus pyrethrum	Species	Asteraceae	Eukaryota	UNPD*
NPO27968	Phoma linga	Species	Didymellaceae	Eukaryota	UNPD*
NPO14130	Phagnalon rupestre	Species	Asteraceae	Eukaryota	UNPD*
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	UNPD*
NPO28489	Euphrasia regelii	Species	Orobanchaceae	Eukaryota	UNPD*
NPO28578	Uperoleia inundata	Species	Myobatrachidae	Eukaryota	UNPD*
NPO28855	Salix petiolaris	Species	Salicaceae	Eukaryota	UNPD*
NPO28501	Hortonia angustifolia	Species	Monimiaceae	Eukaryota	UNPD*
NPO27880	Mimusops laurifolia	Species	Sapotaceae	Eukaryota	UNPD*
NPO28623	Phlox decussata	Species	Polemoniaceae	Eukaryota	UNPD*
NPO23092	Ammodendron karelinii	Species	Fabaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT834	Organism	Trametes versicolor	Trametes versicolor	Ratio	=	26.67		25466709
NPT835	Organism	Gloeophyllum trabeum	Gloeophyllum trabeum	Ratio	=	36.36		25466709

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 NPC4827 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	119
0.1-0.2	684
0.2-0.3	3176
0.3-0.4	10301
0.4-0.5	6792
0.5-0.6	5052
0.6-0.7	3484
0.7-0.8	1159
0.8-0.85	106
0.85-0.9	13
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9722	High Similarity	NPC899
0.9444	High Similarity	NPC306928
0.9091	High Similarity	NPC474955
0.8933	High Similarity	NPC309399
0.8919	High Similarity	NPC166797
0.8831	High Similarity	NPC327674
0.878	High Similarity	NPC24816
0.8734	High Similarity	NPC15910
0.8667	High Similarity	NPC301065
0.8642	High Similarity	NPC76333
0.8642	High Similarity	NPC2709
0.8608	High Similarity	NPC327002
0.8571	High Similarity	NPC472300
0.8554	High Similarity	NPC472220
0.8554	High Similarity	NPC97884
0.8519	High Similarity	NPC312660
0.8481	Intermediate Similarity	NPC267517
0.8481	Intermediate Similarity	NPC104545
0.8462	Intermediate Similarity	NPC321514
0.8452	Intermediate Similarity	NPC475049
0.8442	Intermediate Similarity	NPC41017
0.8415	Intermediate Similarity	NPC470223
0.84	Intermediate Similarity	NPC160817
0.8395	Intermediate Similarity	NPC83569
0.8395	Intermediate Similarity	NPC69279
0.8375	Intermediate Similarity	NPC142244
0.8333	Intermediate Similarity	NPC471899
0.8333	Intermediate Similarity	NPC471897
0.8333	Intermediate Similarity	NPC107039
0.8313	Intermediate Similarity	NPC325594
0.8313	Intermediate Similarity	NPC91525
0.8313	Intermediate Similarity	NPC329943
0.8313	Intermediate Similarity	NPC10005
0.8313	Intermediate Similarity	NPC195640
0.8313	Intermediate Similarity	NPC9892
0.8313	Intermediate Similarity	NPC264127
0.8312	Intermediate Similarity	NPC476844
0.8312	Intermediate Similarity	NPC279666
0.8312	Intermediate Similarity	NPC192540
0.8293	Intermediate Similarity	NPC100391
0.8272	Intermediate Similarity	NPC296367
0.825	Intermediate Similarity	NPC477057
0.825	Intermediate Similarity	NPC195424
0.8235	Intermediate Similarity	NPC84271
0.8235	Intermediate Similarity	NPC102414
0.8235	Intermediate Similarity	NPC284561
0.8235	Intermediate Similarity	NPC77168
0.8228	Intermediate Similarity	NPC280654
0.8228	Intermediate Similarity	NPC35574
0.8228	Intermediate Similarity	NPC260385
0.8228	Intermediate Similarity	NPC110094
0.8214	Intermediate Similarity	NPC162107
0.8214	Intermediate Similarity	NPC46912
0.8205	Intermediate Similarity	NPC89294
0.8205	Intermediate Similarity	NPC69143
0.8193	Intermediate Similarity	NPC470048
0.8193	Intermediate Similarity	NPC323765
0.8182	Intermediate Similarity	NPC283908
0.8182	Intermediate Similarity	NPC241854
0.8182	Intermediate Similarity	NPC3753
0.8182	Intermediate Similarity	NPC103958
0.8182	Intermediate Similarity	NPC161923
0.8182	Intermediate Similarity	NPC237591
0.8182	Intermediate Similarity	NPC476046
0.8182	Intermediate Similarity	NPC183503
0.8182	Intermediate Similarity	NPC251970
0.8171	Intermediate Similarity	NPC200752
0.8171	Intermediate Similarity	NPC70834
0.8148	Intermediate Similarity	NPC201912
0.8148	Intermediate Similarity	NPC229584
0.8148	Intermediate Similarity	NPC14203
0.8148	Intermediate Similarity	NPC38350
0.814	Intermediate Similarity	NPC212679
0.814	Intermediate Similarity	NPC148414
0.814	Intermediate Similarity	NPC469595
0.814	Intermediate Similarity	NPC175628
0.814	Intermediate Similarity	NPC220454
0.814	Intermediate Similarity	NPC111585
0.8125	Intermediate Similarity	NPC199595
0.8125	Intermediate Similarity	NPC196827
0.8125	Intermediate Similarity	NPC16394
0.8125	Intermediate Similarity	NPC274996
0.8125	Intermediate Similarity	NPC231431
0.8125	Intermediate Similarity	NPC158565
0.8118	Intermediate Similarity	NPC28227
0.8118	Intermediate Similarity	NPC224145
0.8118	Intermediate Similarity	NPC472302
0.8118	Intermediate Similarity	NPC474845
0.8108	Intermediate Similarity	NPC193770
0.8095	Intermediate Similarity	NPC73038
0.8095	Intermediate Similarity	NPC324063
0.8077	Intermediate Similarity	NPC228978
0.8072	Intermediate Similarity	NPC139566
0.8072	Intermediate Similarity	NPC109512
0.8072	Intermediate Similarity	NPC156981
0.8068	Intermediate Similarity	NPC56525
0.8052	Intermediate Similarity	NPC279241
0.8049	Intermediate Similarity	NPC321289
0.8049	Intermediate Similarity	NPC260956
0.8049	Intermediate Similarity	NPC73882
0.8049	Intermediate Similarity	NPC142683
0.8049	Intermediate Similarity	NPC327969
0.8049	Intermediate Similarity	NPC240302
0.8046	Intermediate Similarity	NPC301244
0.8046	Intermediate Similarity	NPC26888
0.8025	Intermediate Similarity	NPC37038
0.8025	Intermediate Similarity	NPC474956
0.8025	Intermediate Similarity	NPC269791
0.8023	Intermediate Similarity	NPC474700
0.8023	Intermediate Similarity	NPC474889
0.8023	Intermediate Similarity	NPC161751
0.8023	Intermediate Similarity	NPC474972
0.8023	Intermediate Similarity	NPC474570
0.8023	Intermediate Similarity	NPC95246
0.8	Intermediate Similarity	NPC477228
0.8	Intermediate Similarity	NPC71507
0.8	Intermediate Similarity	NPC179028
0.8	Intermediate Similarity	NPC239098
0.8	Intermediate Similarity	NPC167877
0.8	Intermediate Similarity	NPC187376
0.8	Intermediate Similarity	NPC159046
0.8	Intermediate Similarity	NPC233836
0.7976	Intermediate Similarity	NPC189311
0.7955	Intermediate Similarity	NPC152897
0.7955	Intermediate Similarity	NPC66429
0.7955	Intermediate Similarity	NPC263780
0.7952	Intermediate Similarity	NPC22611
0.7931	Intermediate Similarity	NPC474842
0.7931	Intermediate Similarity	NPC328141
0.7931	Intermediate Similarity	NPC469372
0.7931	Intermediate Similarity	NPC475965
0.7931	Intermediate Similarity	NPC159748
0.7931	Intermediate Similarity	NPC101651
0.7931	Intermediate Similarity	NPC120840
0.7931	Intermediate Similarity	NPC113989
0.7931	Intermediate Similarity	NPC474728
0.7931	Intermediate Similarity	NPC471896
0.7927	Intermediate Similarity	NPC471898
0.7927	Intermediate Similarity	NPC263272
0.7927	Intermediate Similarity	NPC221647
0.7927	Intermediate Similarity	NPC475665
0.7927	Intermediate Similarity	NPC473420
0.7927	Intermediate Similarity	NPC476988
0.7927	Intermediate Similarity	NPC274050
0.7927	Intermediate Similarity	NPC267691
0.7927	Intermediate Similarity	NPC147066
0.7927	Intermediate Similarity	NPC278459
0.7927	Intermediate Similarity	NPC162632
0.7927	Intermediate Similarity	NPC121984
0.7912	Intermediate Similarity	NPC477813
0.7907	Intermediate Similarity	NPC40552
0.7907	Intermediate Similarity	NPC246708
0.7901	Intermediate Similarity	NPC28319
0.7901	Intermediate Similarity	NPC474113
0.7901	Intermediate Similarity	NPC477371
0.7901	Intermediate Similarity	NPC153987
0.7901	Intermediate Similarity	NPC471475
0.7901	Intermediate Similarity	NPC44083
0.7882	Intermediate Similarity	NPC220478
0.7882	Intermediate Similarity	NPC155011
0.7882	Intermediate Similarity	NPC262085
0.7882	Intermediate Similarity	NPC28252
0.7882	Intermediate Similarity	NPC55309
0.7882	Intermediate Similarity	NPC322159
0.7875	Intermediate Similarity	NPC165711
0.7875	Intermediate Similarity	NPC316500
0.7865	Intermediate Similarity	NPC469406
0.7865	Intermediate Similarity	NPC80365
0.7857	Intermediate Similarity	NPC320801
0.7857	Intermediate Similarity	NPC165064
0.7848	Intermediate Similarity	NPC476795
0.7841	Intermediate Similarity	NPC36491
0.7841	Intermediate Similarity	NPC297265
0.7841	Intermediate Similarity	NPC285184
0.7841	Intermediate Similarity	NPC174167
0.7841	Intermediate Similarity	NPC218301
0.7841	Intermediate Similarity	NPC60755
0.7841	Intermediate Similarity	NPC470036
0.7841	Intermediate Similarity	NPC470590
0.7841	Intermediate Similarity	NPC77099
0.7831	Intermediate Similarity	NPC163236
0.7831	Intermediate Similarity	NPC100297
0.7831	Intermediate Similarity	NPC69101
0.7831	Intermediate Similarity	NPC200513
0.7831	Intermediate Similarity	NPC251779
0.7821	Intermediate Similarity	NPC470237
0.7816	Intermediate Similarity	NPC469546
0.7816	Intermediate Similarity	NPC173042
0.7816	Intermediate Similarity	NPC30522
0.7816	Intermediate Similarity	NPC470588
0.7816	Intermediate Similarity	NPC474686
0.7805	Intermediate Similarity	NPC473685
0.7805	Intermediate Similarity	NPC2482
0.7805	Intermediate Similarity	NPC474978
0.7792	Intermediate Similarity	NPC91369
0.7791	Intermediate Similarity	NPC96496
0.7791	Intermediate Similarity	NPC98442
0.7791	Intermediate Similarity	NPC293564
0.7791	Intermediate Similarity	NPC88716
0.7791	Intermediate Similarity	NPC142415

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC4827 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	139
0.1-0.2	1023
0.2-0.3	3701
0.3-0.4	2820
0.4-0.5	880
0.5-0.6	350
0.6-0.7	180
0.7-0.8	56
0.8-0.85	12
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8313	Intermediate Similarity	NPD6409	Approved
0.8313	Intermediate Similarity	NPD7146	Approved
0.8313	Intermediate Similarity	NPD5330	Approved
0.8313	Intermediate Similarity	NPD7334	Approved
0.8313	Intermediate Similarity	NPD6684	Approved
0.8313	Intermediate Similarity	NPD7521	Approved
0.8118	Intermediate Similarity	NPD6903	Approved
0.8118	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.8118	Intermediate Similarity	NPD5737	Approved
0.8118	Intermediate Similarity	NPD6672	Approved
0.8077	Intermediate Similarity	NPD8039	Approved
0.8046	Intermediate Similarity	NPD6050	Approved
0.7931	Intermediate Similarity	NPD5692	Phase 3
0.7931	Intermediate Similarity	NPD5207	Approved
0.7882	Intermediate Similarity	NPD6098	Approved
0.7841	Intermediate Similarity	NPD5694	Approved
0.7841	Intermediate Similarity	NPD6411	Approved
0.7831	Intermediate Similarity	NPD4752	Clinical (unspecified phase)
0.7753	Intermediate Similarity	NPD6399	Phase 3
0.7667	Intermediate Similarity	NPD7900	Approved
0.7667	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD7748	Approved
0.7614	Intermediate Similarity	NPD6673	Approved
0.7614	Intermediate Similarity	NPD6904	Approved
0.7614	Intermediate Similarity	NPD6080	Approved
0.7614	Intermediate Similarity	NPD7285	Clinical (unspecified phase)
0.7614	Intermediate Similarity	NPD6101	Approved
0.7614	Intermediate Similarity	NPD5764	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD3573	Approved
0.7582	Intermediate Similarity	NPD5695	Phase 3
0.75	Intermediate Similarity	NPD5208	Approved
0.75	Intermediate Similarity	NPD5733	Approved
0.7471	Intermediate Similarity	NPD5279	Phase 3
0.7444	Intermediate Similarity	NPD5281	Approved
0.7444	Intermediate Similarity	NPD7515	Phase 2
0.7444	Intermediate Similarity	NPD5284	Approved
0.7442	Intermediate Similarity	NPD4786	Approved
0.7419	Intermediate Similarity	NPD6083	Phase 2
0.7419	Intermediate Similarity	NPD6084	Phase 2
0.7419	Intermediate Similarity	NPD7902	Approved
0.7412	Intermediate Similarity	NPD3667	Approved
0.7391	Intermediate Similarity	NPD6356	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD5654	Approved
0.7284	Intermediate Similarity	NPD4687	Approved
0.7273	Intermediate Similarity	NPD5280	Approved
0.7273	Intermediate Similarity	NPD4694	Approved
0.7253	Intermediate Similarity	NPD5693	Phase 1
0.725	Intermediate Similarity	NPD5276	Approved
0.7241	Intermediate Similarity	NPD3133	Approved
0.7241	Intermediate Similarity	NPD3668	Phase 3
0.7241	Intermediate Similarity	NPD3666	Approved
0.7241	Intermediate Similarity	NPD3665	Phase 1
0.7234	Intermediate Similarity	NPD5959	Approved
0.7174	Intermediate Similarity	NPD5778	Approved
0.7174	Intermediate Similarity	NPD5779	Approved
0.7159	Intermediate Similarity	NPD1694	Approved
0.7158	Intermediate Similarity	NPD5696	Approved
0.7128	Intermediate Similarity	NPD7732	Phase 3
0.7097	Intermediate Similarity	NPD6001	Approved
0.7083	Intermediate Similarity	NPD6404	Discontinued
0.7079	Intermediate Similarity	NPD3618	Phase 1
0.7073	Intermediate Similarity	NPD4058	Approved
0.7033	Intermediate Similarity	NPD6051	Approved
0.7033	Intermediate Similarity	NPD5328	Approved
0.7013	Intermediate Similarity	NPD5325	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD4223	Phase 3
0.7011	Intermediate Similarity	NPD4221	Approved
0.7	Intermediate Similarity	NPD4137	Phase 3
0.6977	Remote Similarity	NPD4695	Discontinued
0.6966	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD5329	Approved
0.6914	Remote Similarity	NPD4691	Approved
0.6914	Remote Similarity	NPD4747	Approved
0.69	Remote Similarity	NPD6402	Approved
0.69	Remote Similarity	NPD5739	Approved
0.69	Remote Similarity	NPD7128	Approved
0.69	Remote Similarity	NPD6675	Approved
0.6889	Remote Similarity	NPD5690	Phase 2
0.6882	Remote Similarity	NPD6079	Approved
0.6882	Remote Similarity	NPD8035	Phase 2
0.6882	Remote Similarity	NPD8034	Phase 2
0.6875	Remote Similarity	NPD3621	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD4197	Approved
0.6848	Remote Similarity	NPD4753	Phase 2
0.6829	Remote Similarity	NPD5777	Approved
0.6804	Remote Similarity	NPD7638	Approved
0.6774	Remote Similarity	NPD4096	Approved
0.6771	Remote Similarity	NPD7614	Phase 1
0.6771	Remote Similarity	NPD5349	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD7320	Approved
0.6765	Remote Similarity	NPD6881	Approved
0.6765	Remote Similarity	NPD6899	Approved
0.6762	Remote Similarity	NPD7094	Approved
0.6762	Remote Similarity	NPD6858	Approved
0.6744	Remote Similarity	NPD3617	Approved
0.6735	Remote Similarity	NPD7639	Approved
0.6735	Remote Similarity	NPD7640	Approved
0.6733	Remote Similarity	NPD6008	Approved
0.6705	Remote Similarity	NPD4139	Approved
0.6705	Remote Similarity	NPD4692	Approved
0.6703	Remote Similarity	NPD4693	Phase 3
0.6703	Remote Similarity	NPD4688	Approved
0.6703	Remote Similarity	NPD4690	Approved
0.6703	Remote Similarity	NPD4623	Approved
0.6703	Remote Similarity	NPD4519	Discontinued
0.6703	Remote Similarity	NPD4689	Approved
0.6703	Remote Similarity	NPD5205	Approved
0.6703	Remote Similarity	NPD4138	Approved
0.67	Remote Similarity	NPD6052	Approved
0.6699	Remote Similarity	NPD6373	Approved
0.6699	Remote Similarity	NPD6372	Approved
0.6667	Remote Similarity	NPD7645	Phase 2
0.6667	Remote Similarity	NPD5697	Approved
0.6667	Remote Similarity	NPD5701	Approved
0.6635	Remote Similarity	NPD6883	Approved
0.6635	Remote Similarity	NPD7102	Approved
0.6635	Remote Similarity	NPD7290	Approved
0.6632	Remote Similarity	NPD5133	Approved
0.6632	Remote Similarity	NPD4202	Approved
0.6602	Remote Similarity	NPD6011	Approved
0.6588	Remote Similarity	NPD6942	Approved
0.6588	Remote Similarity	NPD7339	Approved
0.6571	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD6869	Approved
0.6571	Remote Similarity	NPD6649	Approved
0.6571	Remote Similarity	NPD8130	Phase 1
0.6571	Remote Similarity	NPD6650	Approved
0.6571	Remote Similarity	NPD6617	Approved
0.6571	Remote Similarity	NPD6847	Approved
0.6559	Remote Similarity	NPD4518	Approved
0.6556	Remote Similarity	NPD4788	Approved
0.6556	Remote Similarity	NPD3527	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD6012	Approved
0.6538	Remote Similarity	NPD6014	Approved
0.6538	Remote Similarity	NPD6013	Approved
0.6526	Remote Similarity	NPD7637	Suspended
0.6522	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6509	Remote Similarity	NPD6882	Approved
0.6509	Remote Similarity	NPD8297	Approved
0.6505	Remote Similarity	NPD6412	Phase 2
0.6505	Remote Similarity	NPD6614	Approved
0.6495	Remote Similarity	NPD4629	Approved
0.6495	Remote Similarity	NPD5210	Approved
0.6471	Remote Similarity	NPD6924	Approved
0.6471	Remote Similarity	NPD6926	Approved
0.6442	Remote Similarity	NPD6686	Approved
0.6429	Remote Similarity	NPD4697	Phase 3
0.6429	Remote Similarity	NPD4243	Approved
0.6429	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD5221	Approved
0.6429	Remote Similarity	NPD5222	Approved
0.6421	Remote Similarity	NPD3672	Approved
0.6421	Remote Similarity	NPD3673	Approved
0.6404	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.6395	Remote Similarity	NPD8264	Approved
0.6395	Remote Similarity	NPD3702	Approved
0.6381	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD5173	Approved
0.6364	Remote Similarity	NPD4755	Approved
0.6364	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6344	Remote Similarity	NPD6422	Discontinued
0.6333	Remote Similarity	NPD8028	Phase 2
0.633	Remote Similarity	NPD6868	Approved
0.6322	Remote Similarity	NPD6933	Approved
0.6301	Remote Similarity	NPD29	Approved
0.6301	Remote Similarity	NPD28	Approved
0.6292	Remote Similarity	NPD4195	Approved
0.6279	Remote Similarity	NPD4784	Approved
0.6279	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6279	Remote Similarity	NPD4785	Approved
0.6273	Remote Similarity	NPD7115	Discovery
0.6264	Remote Similarity	NPD5209	Approved
0.6264	Remote Similarity	NPD6435	Approved
0.6263	Remote Similarity	NPD1989	Approved
0.6238	Remote Similarity	NPD5285	Approved
0.6238	Remote Similarity	NPD5286	Approved
0.6238	Remote Similarity	NPD4700	Approved
0.6238	Remote Similarity	NPD4696	Approved
0.6224	Remote Similarity	NPD5707	Approved
0.6222	Remote Similarity	NPD7525	Registered
0.622	Remote Similarity	NPD7331	Phase 2
0.622	Remote Similarity	NPD4224	Phase 2
0.6216	Remote Similarity	NPD6335	Approved
0.6196	Remote Similarity	NPD6695	Phase 3
0.6196	Remote Similarity	NPD5362	Discontinued
0.6196	Remote Similarity	NPD7154	Phase 3
0.619	Remote Similarity	NPD6922	Approved
0.619	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.619	Remote Similarity	NPD6923	Approved
0.6182	Remote Similarity	NPD6274	Approved
0.6176	Remote Similarity	NPD5223	Approved
0.6161	Remote Similarity	NPD7101	Approved
0.6161	Remote Similarity	NPD7100	Approved
0.6154	Remote Similarity	NPD5369	Approved
0.6154	Remote Similarity	NPD287	Approved
0.6147	Remote Similarity	NPD4632	Approved
0.6139	Remote Similarity	NPD4225	Approved
0.6136	Remote Similarity	NPD6117	Approved
0.6129	Remote Similarity	NPD7338	Clinical (unspecified phase)

Structure

CID4827 OpenBabel06191715322D 24 26 0 0 1 0 0 0 0 0999 V2000 -1.8603 0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0037 2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8377 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 -0.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1698 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 1.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 -0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 1.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0037 1.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1698 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 0.4815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8340 0.4815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4985 1.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1825 2.5412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 2.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 6 24 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 6 0 0 0 19 21 1 6 0 0 0 19 22 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 4 1 6 0 0 0 22 5 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	61182
ChEMBL	CHEMBL3358315
ZINC

Physicochemical Properties

Molecular Weight:	330.26
ALogP:	1.8787
MLogP:	3.66
XLogP:	6.857
# Rotatable Bonds:	9
Polar Surface Area:	26.3
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	24

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