NPASS Natural Product

Natural Product: NPC237591

Natural Product ID:	NPC237591
Common Name:	Trans-Communic Acid
IUPAC Name:	(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Synonyms:	Trans-Communic Acid
Molecular Formula:	C20H30O2
Standard InCHIKey:	YGBZFOQXPOGACY-VWVSFFKRSA-N
Standard InCHI:	InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/b14-8+/t16-,17+,19+,20-/m0/s1
Canonical SMILES:	C=C/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)/C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO32847	fokienia hodginsii	Species	Cupressaceae	Eukaryota	Twigs and Leaves	PMID[23691952]
NPO28256	Platycladus orientalis	Species	Cupressaceae	Eukaryota		TM-MC*
NPO6289	Ceropegia dichotoma	Species	Apocynaceae	Eukaryota		UNPD*
NPO12205	Eucalyptus apodophylla	Species	Myrtaceae	Eukaryota		UNPD*
NPO9319	Pterocaulon virgatum	Species	Asteraceae	Eukaryota		UNPD*
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota		UNPD*
NPO23384	Rhodiola semenovii	Species	Crassulaceae	Eukaryota		UNPD*
NPO8934	Gypsophila perfoliata	Species	Caryophyllaceae	Eukaryota		UNPD*
NPO22691	Mentha cardiaca	Species	Lamiaceae	Eukaryota		UNPD*
NPO10638	Plectranthus myrianthus	Species	Lamiaceae	Eukaryota		UNPD*
NPO195	Maprounea guianensis	Species	Euphorbiaceae	Eukaryota		UNPD*
NPO10922	Pentaclethra macrophylla	Species	Fabaceae	Eukaryota		UNPD*
NPO11190	Veronica polita	Species	Plantaginaceae	Eukaryota		UNPD*
NPO11843	Stephania zippeliana	Species	Menispermaceae	Eukaryota		UNPD*
NPO3873	Crotalaria candicans	Species	Fabaceae	Eukaryota		UNPD*
NPO1325	Bonnemaisonia asparagoides	Species	Bonnemaisoniaceae	Eukaryota		UNPD*
NPO7773	Crinum moorei	Species	Amaryllidaceae	Eukaryota		UNPD*
NPO6731	Ononis spinosa	Species	Fabaceae	Eukaryota		UNPD*
NPO12091	Martensia denticulata	Species	Delesseriaceae	Eukaryota		UNPD*
NPO7869	Peritassa campestris	Species	Celastraceae	Eukaryota		UNPD*
NPO526	Salvia sessei	Species	Lamiaceae	Eukaryota		UNPD*
NPO5043	Eria japonica	Species	Orchidaceae	Eukaryota		UNPD*
NPO12565	Hypericum polyanthemum	Species	Hypericaceae	Eukaryota		UNPD*
NPO7822.1	Eucalyptus globulus subsp. bicostata	Subspecies	Myrtaceae	Eukaryota		UNPD*
NPO1815	Breonia chinensis	Species	Rubiaceae	Eukaryota		UNPD*
NPO5456	Juniperus drupacea	Species	Cupressaceae	Eukaryota		UNPD*
NPO8513	Pseudomonas fluorescens	Species	Pseudomonadaceae	Bacteria		UNPD*
NPO8086	Lepechinia caulescens	Species	Lamiaceae	Eukaryota		UNPD*
NPO9704	Sonneratia caseolaris	Species	Lythraceae	Eukaryota		UNPD*
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota		UNPD*
NPO10605	Tristania conferta	Species	Myrtaceae	Eukaryota		UNPD*
NPO1257	Distephanus angulifolius	Species	Asteraceae	Eukaryota		UNPD*
NPO21720	Talaromyces variabilis	Species	Trichocomaceae	Eukaryota		UNPD*
NPO11576	Glycosmis macrophylla	Species	Rutaceae	Eukaryota		UNPD*
NPO13135	Campylotropis hirtella	Species	Fabaceae	Eukaryota		UNPD*
NPO16067.1	Pseudotsuga sinensis var. wilsoniana	Varieties	Pinaceae	Eukaryota		UNPD*
NPO24264	Pinus luchuensis	Species	Pinaceae	Eukaryota		PMID[12502340]
NPO9532	Vernonia cistifolia	Species	Asteraceae	Eukaryota		UNPD*

Biological Activity

Activity Type	# Activity
IC50	5
Others	5

Activity Type	# Activity
Cell Line	6
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	4.4	%	12502340
NPT2	Others	Unspecified		Activity	=	46.2	%	12502340
NPT2	Others	Unspecified		Activity	=	75.3	%	12502340
NPT2	Others	Unspecified		Activity	=	90.5	%	12502340
NPT80	Cell Line	Raji	Homo sapiens	Activity	=	60	%	12502340
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	40000	nM	23691952
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	40000	nM	23691952
NPT81	Cell Line	A549	Homo sapiens	IC50	>	40000	nM	23691952
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	>	40000	nM	23691952
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	40000	nM	23691952

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 NPC237591 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	81
0.1-0.2	554
0.2-0.3	2938
0.3-0.4	9669
0.4-0.5	7965
0.5-0.6	5487
0.6-0.7	3157
0.7-0.8	911
0.8-0.85	84
0.85-0.9	29
0.9-0.95	12
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC3753
0.9855	High Similarity	NPC476844
0.9429	High Similarity	NPC103958
0.9429	High Similarity	NPC183503
0.9429	High Similarity	NPC161923
0.9429	High Similarity	NPC283908
0.9296	High Similarity	NPC279666
0.9296	High Similarity	NPC192540
0.9167	High Similarity	NPC69143
0.9167	High Similarity	NPC309399
0.9155	High Similarity	NPC241854
0.9155	High Similarity	NPC301065
0.9155	High Similarity	NPC251970
0.9155	High Similarity	NPC476046
0.8873	High Similarity	NPC160817
0.8831	High Similarity	NPC312480
0.8816	High Similarity	NPC142244
0.8784	High Similarity	NPC471899
0.8784	High Similarity	NPC107039
0.8784	High Similarity	NPC61952
0.8784	High Similarity	NPC471897
0.8784	High Similarity	NPC165711
0.8767	High Similarity	NPC201027
0.8714	High Similarity	NPC36616
0.8714	High Similarity	NPC290445
0.8667	High Similarity	NPC198240
0.8667	High Similarity	NPC260385
0.8667	High Similarity	NPC59436
0.8667	High Similarity	NPC239098
0.8667	High Similarity	NPC110094
0.8667	High Similarity	NPC179028
0.8667	High Similarity	NPC280654
0.8649	High Similarity	NPC89294
0.863	High Similarity	NPC18819
0.863	High Similarity	NPC46610
0.863	High Similarity	NPC166797
0.859	High Similarity	NPC102197
0.859	High Similarity	NPC70834
0.8553	High Similarity	NPC199595
0.8553	High Similarity	NPC231431
0.8553	High Similarity	NPC16394
0.8553	High Similarity	NPC158846
0.8514	High Similarity	NPC476795
0.8472	Intermediate Similarity	NPC91369
0.8462	Intermediate Similarity	NPC302661
0.8462	Intermediate Similarity	NPC238991
0.8442	Intermediate Similarity	NPC37038
0.8442	Intermediate Similarity	NPC104545
0.8421	Intermediate Similarity	NPC321514
0.8421	Intermediate Similarity	NPC247783
0.8421	Intermediate Similarity	NPC269543
0.84	Intermediate Similarity	NPC180886
0.84	Intermediate Similarity	NPC899
0.8378	Intermediate Similarity	NPC255168
0.8378	Intermediate Similarity	NPC306928
0.8378	Intermediate Similarity	NPC213223
0.8375	Intermediate Similarity	NPC76333
0.8356	Intermediate Similarity	NPC72343
0.8354	Intermediate Similarity	NPC83569
0.8354	Intermediate Similarity	NPC167103
0.8354	Intermediate Similarity	NPC69279
0.8333	Intermediate Similarity	NPC274050
0.8333	Intermediate Similarity	NPC162632
0.8333	Intermediate Similarity	NPC229584
0.8333	Intermediate Similarity	NPC267691
0.8333	Intermediate Similarity	NPC263272
0.8333	Intermediate Similarity	NPC147066
0.8333	Intermediate Similarity	NPC278459
0.8333	Intermediate Similarity	NPC40228
0.8333	Intermediate Similarity	NPC221647
0.8333	Intermediate Similarity	NPC14203
0.8333	Intermediate Similarity	NPC90055
0.8333	Intermediate Similarity	NPC471898
0.8312	Intermediate Similarity	NPC196827
0.8312	Intermediate Similarity	NPC477371
0.8312	Intermediate Similarity	NPC274996
0.8312	Intermediate Similarity	NPC327674
0.8312	Intermediate Similarity	NPC474113
0.8289	Intermediate Similarity	NPC97377
0.8243	Intermediate Similarity	NPC330659
0.8243	Intermediate Similarity	NPC36310
0.8243	Intermediate Similarity	NPC244708
0.8243	Intermediate Similarity	NPC35656
0.8243	Intermediate Similarity	NPC161187
0.8243	Intermediate Similarity	NPC177826
0.8228	Intermediate Similarity	NPC69101
0.8228	Intermediate Similarity	NPC251779
0.8219	Intermediate Similarity	NPC235586
0.8205	Intermediate Similarity	NPC477057
0.8182	Intermediate Similarity	NPC4827
0.8182	Intermediate Similarity	NPC74410
0.8148	Intermediate Similarity	NPC29447
0.8148	Intermediate Similarity	NPC269638
0.8148	Intermediate Similarity	NPC474537
0.8143	Intermediate Similarity	NPC234767
0.8125	Intermediate Similarity	NPC477852
0.8125	Intermediate Similarity	NPC215893
0.8125	Intermediate Similarity	NPC200752
0.8101	Intermediate Similarity	NPC121984
0.8101	Intermediate Similarity	NPC201912
0.8101	Intermediate Similarity	NPC473420
0.8101	Intermediate Similarity	NPC474955
0.8101	Intermediate Similarity	NPC477372
0.8101	Intermediate Similarity	NPC38350
0.8101	Intermediate Similarity	NPC327002
0.8101	Intermediate Similarity	NPC225515
0.8052	Intermediate Similarity	NPC472300
0.8049	Intermediate Similarity	NPC82979
0.8049	Intermediate Similarity	NPC6247
0.8025	Intermediate Similarity	NPC194937
0.8025	Intermediate Similarity	NPC248758
0.8025	Intermediate Similarity	NPC156981
0.8025	Intermediate Similarity	NPC19849
0.8025	Intermediate Similarity	NPC476038
0.8025	Intermediate Similarity	NPC96095
0.8025	Intermediate Similarity	NPC477289
0.8025	Intermediate Similarity	NPC139566
0.8025	Intermediate Similarity	NPC472864
0.8	Intermediate Similarity	NPC320514
0.8	Intermediate Similarity	NPC472813
0.8	Intermediate Similarity	NPC260956
0.8	Intermediate Similarity	NPC301244
0.8	Intermediate Similarity	NPC133391
0.8	Intermediate Similarity	NPC73882
0.8	Intermediate Similarity	NPC473986
0.8	Intermediate Similarity	NPC474018
0.8	Intermediate Similarity	NPC296367
0.7976	Intermediate Similarity	NPC474972
0.7976	Intermediate Similarity	NPC95246
0.7976	Intermediate Similarity	NPC118011
0.7976	Intermediate Similarity	NPC161751
0.7976	Intermediate Similarity	NPC36668
0.7975	Intermediate Similarity	NPC26139
0.7975	Intermediate Similarity	NPC476809
0.7952	Intermediate Similarity	NPC128644
0.7952	Intermediate Similarity	NPC236618
0.7949	Intermediate Similarity	NPC189485
0.7949	Intermediate Similarity	NPC275494
0.7949	Intermediate Similarity	NPC169095
0.7949	Intermediate Similarity	NPC471409
0.7927	Intermediate Similarity	NPC106416
0.7927	Intermediate Similarity	NPC283733
0.7927	Intermediate Similarity	NPC65661
0.7927	Intermediate Similarity	NPC86316
0.7922	Intermediate Similarity	NPC20466
0.7922	Intermediate Similarity	NPC476601
0.7922	Intermediate Similarity	NPC104806
0.7922	Intermediate Similarity	NPC246445
0.7917	Intermediate Similarity	NPC149680
0.7917	Intermediate Similarity	NPC103734
0.7901	Intermediate Similarity	NPC97913
0.7901	Intermediate Similarity	NPC477373
0.7901	Intermediate Similarity	NPC310470
0.7901	Intermediate Similarity	NPC105803
0.7875	Intermediate Similarity	NPC14151
0.7867	Intermediate Similarity	NPC133253
0.7857	Intermediate Similarity	NPC72397
0.7857	Intermediate Similarity	NPC24816
0.7848	Intermediate Similarity	NPC192329
0.7848	Intermediate Similarity	NPC215843
0.7831	Intermediate Similarity	NPC239685
0.7831	Intermediate Similarity	NPC186975
0.7831	Intermediate Similarity	NPC472869
0.7831	Intermediate Similarity	NPC325594
0.7831	Intermediate Similarity	NPC324063
0.7831	Intermediate Similarity	NPC73038
0.7831	Intermediate Similarity	NPC155011
0.7821	Intermediate Similarity	NPC471035
0.7821	Intermediate Similarity	NPC68828
0.7821	Intermediate Similarity	NPC212661
0.7821	Intermediate Similarity	NPC238227
0.7821	Intermediate Similarity	NPC66105
0.7821	Intermediate Similarity	NPC474433
0.7816	Intermediate Similarity	NPC80365
0.7805	Intermediate Similarity	NPC165064
0.7805	Intermediate Similarity	NPC164577
0.7805	Intermediate Similarity	NPC472865
0.7792	Intermediate Similarity	NPC39362
0.7791	Intermediate Similarity	NPC204341
0.7778	Intermediate Similarity	NPC123880
0.7778	Intermediate Similarity	NPC15910
0.7778	Intermediate Similarity	NPC471159
0.7778	Intermediate Similarity	NPC469806
0.7778	Intermediate Similarity	NPC469799
0.7778	Intermediate Similarity	NPC268039
0.7765	Intermediate Similarity	NPC102414
0.7765	Intermediate Similarity	NPC112454
0.7765	Intermediate Similarity	NPC474686
0.7765	Intermediate Similarity	NPC262043
0.7765	Intermediate Similarity	NPC66344
0.7765	Intermediate Similarity	NPC128496
0.7765	Intermediate Similarity	NPC84271
0.7765	Intermediate Similarity	NPC77168
0.775	Intermediate Similarity	NPC2482
0.775	Intermediate Similarity	NPC267517
0.7738	Intermediate Similarity	NPC474684
0.7738	Intermediate Similarity	NPC476409
0.7738	Intermediate Similarity	NPC181327
0.7738	Intermediate Similarity	NPC307426
0.7738	Intermediate Similarity	NPC130577

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC237591 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	113
0.1-0.2	860
0.2-0.3	3468
0.3-0.4	2976
0.4-0.5	1079
0.5-0.6	340
0.6-0.7	258
0.7-0.8	67
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7791	Intermediate Similarity	NPD5281	Approved
0.7791	Intermediate Similarity	NPD5284	Approved
0.7765	Intermediate Similarity	NPD7285	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD4695	Discontinued
0.7561	Intermediate Similarity	NPD4221	Approved
0.7561	Intermediate Similarity	NPD4752	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD3667	Approved
0.7561	Intermediate Similarity	NPD4223	Phase 3
0.7412	Intermediate Similarity	NPD4519	Discontinued
0.7412	Intermediate Similarity	NPD5279	Phase 3
0.7412	Intermediate Similarity	NPD5280	Approved
0.7412	Intermediate Similarity	NPD4623	Approved
0.7412	Intermediate Similarity	NPD4694	Approved
0.7386	Intermediate Similarity	NPD7515	Phase 2
0.7386	Intermediate Similarity	NPD6411	Approved
0.7381	Intermediate Similarity	NPD4197	Approved
0.7381	Intermediate Similarity	NPD3133	Approved
0.7381	Intermediate Similarity	NPD3666	Approved
0.7381	Intermediate Similarity	NPD3665	Phase 1
0.7381	Intermediate Similarity	NPD4786	Approved
0.7342	Intermediate Similarity	NPD8039	Approved
0.7326	Intermediate Similarity	NPD3573	Approved
0.7303	Intermediate Similarity	NPD6399	Phase 3
0.7294	Intermediate Similarity	NPD5329	Approved
0.7284	Intermediate Similarity	NPD3617	Approved
0.7273	Intermediate Similarity	NPD5207	Approved
0.7222	Intermediate Similarity	NPD7748	Approved
0.7215	Intermediate Similarity	NPD4058	Approved
0.7209	Intermediate Similarity	NPD7521	Approved
0.7209	Intermediate Similarity	NPD7334	Approved
0.7209	Intermediate Similarity	NPD6684	Approved
0.7209	Intermediate Similarity	NPD6098	Approved
0.7209	Intermediate Similarity	NPD4138	Approved
0.7209	Intermediate Similarity	NPD4690	Approved
0.7209	Intermediate Similarity	NPD6409	Approved
0.7209	Intermediate Similarity	NPD5205	Approved
0.7209	Intermediate Similarity	NPD4693	Phase 3
0.7209	Intermediate Similarity	NPD5690	Phase 2
0.7209	Intermediate Similarity	NPD3618	Phase 1
0.7209	Intermediate Similarity	NPD4689	Approved
0.7209	Intermediate Similarity	NPD4688	Approved
0.7209	Intermediate Similarity	NPD5330	Approved
0.7209	Intermediate Similarity	NPD7146	Approved
0.7206	Intermediate Similarity	NPD3172	Approved
0.7191	Intermediate Similarity	NPD5694	Approved
0.7159	Intermediate Similarity	NPD5764	Clinical (unspecified phase)
0.7159	Intermediate Similarity	NPD6101	Approved
0.7101	Intermediate Similarity	NPD4266	Approved
0.7101	Intermediate Similarity	NPD3195	Phase 2
0.7101	Intermediate Similarity	NPD3196	Approved
0.7101	Intermediate Similarity	NPD3194	Approved
0.7093	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD4096	Approved
0.7079	Intermediate Similarity	NPD5692	Phase 3
0.7045	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD6903	Approved
0.7045	Intermediate Similarity	NPD5737	Approved
0.7045	Intermediate Similarity	NPD4518	Approved
0.7045	Intermediate Similarity	NPD6672	Approved
0.7045	Intermediate Similarity	NPD5208	Approved
0.7021	Intermediate Similarity	NPD6404	Discontinued
0.7011	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6079	Approved
0.7	Intermediate Similarity	NPD4687	Approved
0.7	Intermediate Similarity	NPD6924	Approved
0.7	Intermediate Similarity	NPD6926	Approved
0.7	Intermediate Similarity	NPD6050	Approved
0.6989	Remote Similarity	NPD6084	Phase 2
0.6989	Remote Similarity	NPD7902	Approved
0.6989	Remote Similarity	NPD6083	Phase 2
0.6988	Remote Similarity	NPD4195	Approved
0.6977	Remote Similarity	NPD3668	Phase 3
0.6974	Remote Similarity	NPD4224	Phase 2
0.6966	Remote Similarity	NPD4753	Phase 2
0.6966	Remote Similarity	NPD5328	Approved
0.6966	Remote Similarity	NPD6080	Approved
0.6966	Remote Similarity	NPD6904	Approved
0.6966	Remote Similarity	NPD6673	Approved
0.6962	Remote Similarity	NPD5276	Approved
0.6957	Remote Similarity	NPD5695	Phase 3
0.6923	Remote Similarity	NPD5778	Approved
0.6923	Remote Similarity	NPD5779	Approved
0.6923	Remote Similarity	NPD4137	Phase 3
0.6915	Remote Similarity	NPD5696	Approved
0.6892	Remote Similarity	NPD4193	Approved
0.6892	Remote Similarity	NPD4192	Approved
0.6892	Remote Similarity	NPD4191	Approved
0.6892	Remote Similarity	NPD4194	Approved
0.6882	Remote Similarity	NPD7614	Phase 1
0.6867	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD4747	Approved
0.6835	Remote Similarity	NPD7144	Approved
0.6835	Remote Similarity	NPD7143	Approved
0.6835	Remote Similarity	NPD4691	Approved
0.6829	Remote Similarity	NPD6933	Approved
0.6824	Remote Similarity	NPD4692	Approved
0.6824	Remote Similarity	NPD4139	Approved
0.6824	Remote Similarity	NPD857	Phase 3
0.6813	Remote Similarity	NPD7637	Suspended
0.6813	Remote Similarity	NPD5693	Phase 1
0.6795	Remote Similarity	NPD3621	Clinical (unspecified phase)
0.679	Remote Similarity	NPD4784	Approved
0.679	Remote Similarity	NPD4785	Approved
0.679	Remote Similarity	NPD5733	Approved
0.6774	Remote Similarity	NPD4629	Approved
0.6774	Remote Similarity	NPD5210	Approved
0.6753	Remote Similarity	NPD7331	Phase 2
0.675	Remote Similarity	NPD7151	Approved
0.675	Remote Similarity	NPD7152	Approved
0.675	Remote Similarity	NPD4243	Approved
0.675	Remote Similarity	NPD7150	Approved
0.6739	Remote Similarity	NPD1088	Approved
0.6739	Remote Similarity	NPD4202	Approved
0.6739	Remote Similarity	NPD5133	Approved
0.6709	Remote Similarity	NPD6923	Approved
0.6709	Remote Similarity	NPD6922	Approved
0.6702	Remote Similarity	NPD5221	Approved
0.6702	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6702	Remote Similarity	NPD5222	Approved
0.6667	Remote Similarity	NPD28	Approved
0.6667	Remote Similarity	NPD4788	Approved
0.6667	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD29	Approved
0.6667	Remote Similarity	NPD7900	Approved
0.6667	Remote Similarity	NPD6001	Approved
0.6667	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD5173	Approved
0.663	Remote Similarity	NPD8034	Phase 2
0.663	Remote Similarity	NPD8035	Phase 2
0.6627	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD7341	Phase 2
0.6618	Remote Similarity	NPD3173	Approved
0.66	Remote Similarity	NPD5697	Approved
0.6596	Remote Similarity	NPD688	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD5654	Approved
0.6596	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD5347	Phase 2
0.6593	Remote Similarity	NPD5346	Phase 2
0.6588	Remote Similarity	NPD6929	Approved
0.6562	Remote Similarity	NPD7638	Approved
0.6548	Remote Similarity	NPD6932	Approved
0.6543	Remote Similarity	NPD6081	Approved
0.6535	Remote Similarity	NPD6011	Approved
0.6535	Remote Similarity	NPD6899	Approved
0.6535	Remote Similarity	NPD6881	Approved
0.6526	Remote Similarity	NPD4697	Phase 3
0.6522	Remote Similarity	NPD1090	Approved
0.6522	Remote Similarity	NPD1086	Approved
0.6522	Remote Similarity	NPD1089	Approved
0.6517	Remote Similarity	NPD1694	Approved
0.6512	Remote Similarity	NPD6931	Approved
0.6512	Remote Similarity	NPD5368	Approved
0.6512	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD6930	Phase 2
0.6512	Remote Similarity	NPD7509	Discontinued
0.6506	Remote Similarity	NPD4190	Phase 3
0.6506	Remote Similarity	NPD6942	Approved
0.6506	Remote Similarity	NPD8264	Approved
0.6506	Remote Similarity	NPD7339	Approved
0.6506	Remote Similarity	NPD5275	Approved
0.65	Remote Similarity	NPD6402	Approved
0.65	Remote Similarity	NPD5739	Approved
0.65	Remote Similarity	NPD7128	Approved
0.65	Remote Similarity	NPD6675	Approved
0.6495	Remote Similarity	NPD7640	Approved
0.6495	Remote Similarity	NPD4696	Approved
0.6495	Remote Similarity	NPD5285	Approved
0.6495	Remote Similarity	NPD7639	Approved
0.6495	Remote Similarity	NPD2066	Phase 3
0.6495	Remote Similarity	NPD5286	Approved
0.6477	Remote Similarity	NPD5362	Discontinued
0.6471	Remote Similarity	NPD6014	Approved
0.6471	Remote Similarity	NPD622	Approved
0.6471	Remote Similarity	NPD7322	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD7145	Approved
0.6471	Remote Similarity	NPD6012	Approved
0.6471	Remote Similarity	NPD6013	Approved
0.6465	Remote Similarity	NPD1930	Approved
0.6465	Remote Similarity	NPD1929	Approved
0.6465	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6458	Remote Similarity	NPD4755	Approved
0.6458	Remote Similarity	NPD5959	Approved
0.6437	Remote Similarity	NPD5369	Approved
0.6437	Remote Similarity	NPD226	Approved
0.6436	Remote Similarity	NPD5701	Approved
0.6429	Remote Similarity	NPD5223	Approved
0.6413	Remote Similarity	NPD800	Approved
0.641	Remote Similarity	NPD3171	Clinical (unspecified phase)
0.6408	Remote Similarity	NPD7102	Approved
0.6408	Remote Similarity	NPD6883	Approved
0.6408	Remote Similarity	NPD7290	Approved
0.6395	Remote Similarity	NPD7645	Phase 2
0.6392	Remote Similarity	NPD4225	Approved
0.6386	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6374	Remote Similarity	NPD4793	Discontinued
0.6373	Remote Similarity	NPD6686	Approved
0.6373	Remote Similarity	NPD7320	Approved
0.6364	Remote Similarity	NPD5224	Approved
0.6364	Remote Similarity	NPD4633	Approved
0.6364	Remote Similarity	NPD5211	Phase 2

Structure

CID237591 OpenBabel06191716042D 22 23 0 0 1 0 0 0 0 0999 V2000 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -5.0000 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 -3.5000 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 -1.7321 -3.0000 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 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 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 -2.0000 0.0000 C 0 0 1 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 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 14 1 0 0 0 0 3 15 2 0 0 0 0 6 14 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 14 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 1 0 0 0 17 19 1 1 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 4 1 1 0 0 0 20 5 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	637125
ChEMBL	CHEMBL498097
ZINC

Physicochemical Properties

Molecular Weight:	302.22
ALogP:	2.3936
MLogP:	3.44
XLogP:	6.407
# Rotatable Bonds:	8
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	22

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