NPASS Natural Product

Natural Product: NPC32552

Natural Product ID:	NPC32552
Common Name:	[(7S)-3-[(1E,3E,5E)-Hepta-1,3,5-Trienyl]-7-Methyl-6,8-Dioxoisochromen-7-Yl] (3S)-3-Hydroxybutanoate
IUPAC Name:	[(7S)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] (3S)-3-hydroxybutanoate
Synonyms:	CT-2108B
Molecular Formula:	C21H22O6
Standard InCHIKey:	DWEOLLYPKQIHIN-JOAINMFFSA-N
Standard InCHI:	InChI=1S/C21H22O6/c1-4-5-6-7-8-9-16-11-15-12-18(23)21(3,20(25)17(15)13-26-16)27-19(24)10-14(2)22/h4-9,11-14,22H,10H2,1-3H3/b5-4+,7-6+,9-8+/t14-,21-/m0/s1
Canonical SMILES:	C/C=C/C=C/C=C/C1=CC2=CC(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C[C@@H](O)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
NPO17955	Penicillium solitum	Species	Aspergillaceae	Eukaryota				PMID[12932120]

Biological Activity

Activity Type	# Activity
IC50	2
MIC	24
Others	2

Activity Type	# Activity
Individual Protein	1
Organism	26
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2578	Organism	Pichia guilliermondii	Meyerozyma guilliermondii	MIC	<	1.6	ug/ml	12932120
NPT2578	Organism	Pichia guilliermondii	Meyerozyma guilliermondii	MIC	=	1.6	ug/ml	12932120
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	<	1.6	ug/ml	12932120
NPT2579	Organism	Cryptococcus laurentii	Cryptococcus laurentii	MIC	<	1.6	ug/ml	12932120
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	3.13	ug/ml	12932120
NPT20	Organism	Candida albicans	Candida albicans	MFC	=	6.25	ug/ml	12932120
NPT186	Organism	Candida tropicalis	Candida tropicalis	MIC	=	6.25	ug/ml	12932120
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	7.8	ug/ml	12932120
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	=	8.2	ug/ml	12932120
NPT2580	Organism	Candida dubliniensis	Candida dubliniensis	MIC	=	12.5	ug/ml	12932120
NPT188	Organism	Candida parapsilosis	Candida parapsilosis	MIC	=	14.8	ug/ml	12932120
NPT820	Organism	Clavispora lusitaniae	Clavispora lusitaniae	MIC	=	16.3	ug/ml	12932120
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	MIC	=	25	ug/ml	12932120
NPT554	Organism	Candida glabrata	Candida glabrata	MIC	=	25	ug/ml	12932120
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	=	25	ug/ml	12932120
NPT820	Organism	Clavispora lusitaniae	Clavispora lusitaniae	MIC	=	41.6	ug/ml	12932120
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	50	ug/ml	12932120
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	MIC	=	50	ug/ml	12932120
NPT554	Organism	Candida glabrata	Candida glabrata	MIC	=	50	ug/ml	12932120
NPT188	Organism	Candida parapsilosis	Candida parapsilosis	MIC	=	50	ug/ml	12932120
NPT2	Others	Unspecified		IC50	=	250	ug/ml	12932120
NPT865	Individual Protein	Fatty acid synthase	Homo sapiens	IC50	>	1000	ug/ml	12932120
NPT20	Organism	Candida albicans	Candida albicans	IZ	=	10	mm	12932120

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 NPC32552 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	120
0.1-0.2	701
0.2-0.3	2905
0.3-0.4	5996
0.4-0.5	11973
0.5-0.6	6700
0.6-0.7	2315
0.7-0.8	157
0.8-0.85	16
0.85-0.9	6
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8851	High Similarity	NPC281172
0.875	High Similarity	NPC291712
0.8737	High Similarity	NPC469851
0.8681	High Similarity	NPC32944
0.8681	High Similarity	NPC193396
0.8571	High Similarity	NPC469852
0.8462	Intermediate Similarity	NPC142159
0.8462	Intermediate Similarity	NPC95364
0.8404	Intermediate Similarity	NPC12727
0.84	Intermediate Similarity	NPC327106
0.8387	Intermediate Similarity	NPC29798
0.8387	Intermediate Similarity	NPC282644
0.837	Intermediate Similarity	NPC224270
0.83	Intermediate Similarity	NPC199107
0.83	Intermediate Similarity	NPC232969
0.83	Intermediate Similarity	NPC469853
0.8298	Intermediate Similarity	NPC143210
0.828	Intermediate Similarity	NPC166110
0.8202	Intermediate Similarity	NPC16488
0.8191	Intermediate Similarity	NPC248193
0.8021	Intermediate Similarity	NPC471698
0.8	Intermediate Similarity	NPC321496
0.798	Intermediate Similarity	NPC224172
0.7935	Intermediate Similarity	NPC316426
0.7935	Intermediate Similarity	NPC315395
0.7767	Intermediate Similarity	NPC266514
0.7727	Intermediate Similarity	NPC97173
0.7692	Intermediate Similarity	NPC264819
0.7647	Intermediate Similarity	NPC469980
0.7647	Intermediate Similarity	NPC271059
0.7647	Intermediate Similarity	NPC104161
0.7647	Intermediate Similarity	NPC25666
0.7647	Intermediate Similarity	NPC118902
0.7634	Intermediate Similarity	NPC307112
0.7586	Intermediate Similarity	NPC122244
0.7576	Intermediate Similarity	NPC318082
0.7553	Intermediate Similarity	NPC472009
0.7547	Intermediate Similarity	NPC89408
0.7528	Intermediate Similarity	NPC82666
0.7525	Intermediate Similarity	NPC215253
0.7525	Intermediate Similarity	NPC185253
0.7476	Intermediate Similarity	NPC473144
0.7476	Intermediate Similarity	NPC297281
0.7474	Intermediate Similarity	NPC476079
0.7474	Intermediate Similarity	NPC472007
0.7474	Intermediate Similarity	NPC113370
0.7474	Intermediate Similarity	NPC103743
0.7451	Intermediate Similarity	NPC471699
0.7447	Intermediate Similarity	NPC187529
0.7426	Intermediate Similarity	NPC166770
0.7423	Intermediate Similarity	NPC274075
0.7423	Intermediate Similarity	NPC131864
0.7419	Intermediate Similarity	NPC475083
0.7411	Intermediate Similarity	NPC476815
0.7411	Intermediate Similarity	NPC31641
0.7404	Intermediate Similarity	NPC272528
0.7396	Intermediate Similarity	NPC472008
0.7368	Intermediate Similarity	NPC261721
0.7368	Intermediate Similarity	NPC196381
0.7347	Intermediate Similarity	NPC142838
0.7339	Intermediate Similarity	NPC326264
0.7327	Intermediate Similarity	NPC134083
0.7327	Intermediate Similarity	NPC208094
0.7321	Intermediate Similarity	NPC245320
0.7303	Intermediate Similarity	NPC260396
0.73	Intermediate Similarity	NPC295347
0.73	Intermediate Similarity	NPC31021
0.7282	Intermediate Similarity	NPC469657
0.7282	Intermediate Similarity	NPC244456
0.7273	Intermediate Similarity	NPC287878
0.7273	Intermediate Similarity	NPC238948
0.7273	Intermediate Similarity	NPC215745
0.7273	Intermediate Similarity	NPC12815
0.7263	Intermediate Similarity	NPC261380
0.7263	Intermediate Similarity	NPC67081
0.7263	Intermediate Similarity	NPC471223
0.7257	Intermediate Similarity	NPC473145
0.7255	Intermediate Similarity	NPC35717
0.7253	Intermediate Similarity	NPC478122
0.7253	Intermediate Similarity	NPC264391
0.7248	Intermediate Similarity	NPC66108
0.7245	Intermediate Similarity	NPC265856
0.7245	Intermediate Similarity	NPC316228
0.7245	Intermediate Similarity	NPC475879
0.7241	Intermediate Similarity	NPC59558
0.7234	Intermediate Similarity	NPC44261
0.7228	Intermediate Similarity	NPC473291
0.7222	Intermediate Similarity	NPC205615
0.7222	Intermediate Similarity	NPC16279
0.7222	Intermediate Similarity	NPC256640
0.7212	Intermediate Similarity	NPC189609
0.7212	Intermediate Similarity	NPC39996
0.7212	Intermediate Similarity	NPC197835
0.7212	Intermediate Similarity	NPC303653
0.7212	Intermediate Similarity	NPC140591
0.7212	Intermediate Similarity	NPC291500
0.7204	Intermediate Similarity	NPC474980
0.72	Intermediate Similarity	NPC121825
0.72	Intermediate Similarity	NPC469632
0.7196	Intermediate Similarity	NPC220155
0.7196	Intermediate Similarity	NPC322903
0.7191	Intermediate Similarity	NPC470686
0.7188	Intermediate Similarity	NPC186332
0.7188	Intermediate Similarity	NPC47220
0.7184	Intermediate Similarity	NPC474012
0.7184	Intermediate Similarity	NPC476299
0.7174	Intermediate Similarity	NPC473980
0.7174	Intermediate Similarity	NPC473981
0.7172	Intermediate Similarity	NPC472705
0.7172	Intermediate Similarity	NPC45579
0.717	Intermediate Similarity	NPC266570
0.7159	Intermediate Similarity	NPC293114
0.7159	Intermediate Similarity	NPC126061
0.7159	Intermediate Similarity	NPC316185
0.7159	Intermediate Similarity	NPC133098
0.7158	Intermediate Similarity	NPC31086
0.7157	Intermediate Similarity	NPC20066
0.7157	Intermediate Similarity	NPC471694
0.7157	Intermediate Similarity	NPC53844
0.7156	Intermediate Similarity	NPC474315
0.7143	Intermediate Similarity	NPC315394
0.7143	Intermediate Similarity	NPC471225
0.7143	Intermediate Similarity	NPC51358
0.7143	Intermediate Similarity	NPC212598
0.7143	Intermediate Similarity	NPC473536
0.7143	Intermediate Similarity	NPC307092
0.7143	Intermediate Similarity	NPC471054
0.7143	Intermediate Similarity	NPC280833
0.713	Intermediate Similarity	NPC137911
0.713	Intermediate Similarity	NPC38154
0.713	Intermediate Similarity	NPC23497
0.713	Intermediate Similarity	NPC228477
0.7129	Intermediate Similarity	NPC209355
0.7128	Intermediate Similarity	NPC26624
0.7128	Intermediate Similarity	NPC85772
0.7128	Intermediate Similarity	NPC475690
0.7113	Intermediate Similarity	NPC471738
0.71	Intermediate Similarity	NPC469645
0.71	Intermediate Similarity	NPC469692
0.7097	Intermediate Similarity	NPC160582
0.7087	Intermediate Similarity	NPC306908
0.7087	Intermediate Similarity	NPC316598
0.7087	Intermediate Similarity	NPC161855
0.7083	Intermediate Similarity	NPC130030
0.7083	Intermediate Similarity	NPC470177
0.7083	Intermediate Similarity	NPC470755
0.7071	Intermediate Similarity	NPC477684
0.7071	Intermediate Similarity	NPC473455
0.7065	Intermediate Similarity	NPC182292
0.7065	Intermediate Similarity	NPC127526
0.7065	Intermediate Similarity	NPC315765
0.7065	Intermediate Similarity	NPC279532
0.7065	Intermediate Similarity	NPC475699
0.7053	Intermediate Similarity	NPC477784
0.7053	Intermediate Similarity	NPC161045
0.7053	Intermediate Similarity	NPC477786
0.7053	Intermediate Similarity	NPC477785
0.7053	Intermediate Similarity	NPC288281
0.7045	Intermediate Similarity	NPC315285
0.7041	Intermediate Similarity	NPC473658
0.7041	Intermediate Similarity	NPC60765
0.7041	Intermediate Similarity	NPC260343
0.7041	Intermediate Similarity	NPC26078
0.7041	Intermediate Similarity	NPC475902
0.7041	Intermediate Similarity	NPC287089
0.7041	Intermediate Similarity	NPC475819
0.7037	Intermediate Similarity	NPC472507
0.7033	Intermediate Similarity	NPC4492
0.7033	Intermediate Similarity	NPC470705
0.7033	Intermediate Similarity	NPC51391
0.7021	Intermediate Similarity	NPC112868
0.7019	Intermediate Similarity	NPC54705
0.7011	Intermediate Similarity	NPC238223
0.701	Intermediate Similarity	NPC203795
0.701	Intermediate Similarity	NPC234038
0.7009	Intermediate Similarity	NPC477125
0.7	Intermediate Similarity	NPC317107
0.7	Intermediate Similarity	NPC107654
0.7	Intermediate Similarity	NPC315843
0.6991	Remote Similarity	NPC243298
0.6991	Remote Similarity	NPC243065
0.699	Remote Similarity	NPC202705
0.6989	Remote Similarity	NPC475210
0.6981	Remote Similarity	NPC320294
0.6979	Remote Similarity	NPC474251
0.6979	Remote Similarity	NPC474865
0.6979	Remote Similarity	NPC158756
0.6972	Remote Similarity	NPC475065
0.697	Remote Similarity	NPC87306
0.6961	Remote Similarity	NPC214694
0.6961	Remote Similarity	NPC300710
0.6957	Remote Similarity	NPC68156
0.6957	Remote Similarity	NPC316324
0.6952	Remote Similarity	NPC128733
0.6952	Remote Similarity	NPC110443
0.6952	Remote Similarity	NPC185141
0.6952	Remote Similarity	NPC207885
0.6952	Remote Similarity	NPC133907
0.6952	Remote Similarity	NPC46998
0.6952	Remote Similarity	NPC472753

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC32552 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	133
0.1-0.2	1069
0.2-0.3	3506
0.3-0.4	2964
0.4-0.5	1045
0.5-0.6	363
0.6-0.7	80
0.7-0.8	1
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
0.7333	Intermediate Similarity	NPD4756	Discovery
0.6915	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.6771	Remote Similarity	NPD5209	Approved
0.6765	Remote Similarity	NPD5779	Approved
0.6765	Remote Similarity	NPD5778	Approved
0.6696	Remote Similarity	NPD7115	Discovery
0.6634	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6634	Remote Similarity	NPD6101	Approved
0.6633	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6569	Remote Similarity	NPD5785	Approved
0.6531	Remote Similarity	NPD7154	Phase 3
0.6505	Remote Similarity	NPD6411	Approved
0.6486	Remote Similarity	NPD5697	Approved
0.6476	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD4225	Approved
0.6449	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD6881	Approved
0.6429	Remote Similarity	NPD6899	Approved
0.6408	Remote Similarity	NPD46	Approved
0.6408	Remote Similarity	NPD7838	Discovery
0.6408	Remote Similarity	NPD6698	Approved
0.6404	Remote Similarity	NPD3704	Approved
0.64	Remote Similarity	NPD5363	Approved
0.6381	Remote Similarity	NPD5282	Discontinued
0.6372	Remote Similarity	NPD6013	Approved
0.6372	Remote Similarity	NPD6014	Approved
0.6372	Remote Similarity	NPD6012	Approved
0.6364	Remote Similarity	NPD6110	Phase 1
0.6355	Remote Similarity	NPD6084	Phase 2
0.6355	Remote Similarity	NPD6083	Phase 2
0.6348	Remote Similarity	NPD6053	Discontinued
0.6346	Remote Similarity	NPD7637	Suspended
0.6346	Remote Similarity	NPD7983	Approved
0.6321	Remote Similarity	NPD5695	Phase 3
0.6316	Remote Similarity	NPD7290	Approved
0.6316	Remote Similarity	NPD6883	Approved
0.6316	Remote Similarity	NPD7102	Approved
0.6283	Remote Similarity	NPD6011	Approved
0.6262	Remote Similarity	NPD7839	Suspended
0.6261	Remote Similarity	NPD8130	Phase 1
0.6261	Remote Similarity	NPD6650	Approved
0.6261	Remote Similarity	NPD6847	Approved
0.6261	Remote Similarity	NPD6869	Approved
0.6261	Remote Similarity	NPD6617	Approved
0.6261	Remote Similarity	NPD6649	Approved
0.625	Remote Similarity	NPD6402	Approved
0.625	Remote Similarity	NPD6675	Approved
0.625	Remote Similarity	NPD5739	Approved
0.625	Remote Similarity	NPD7128	Approved
0.6238	Remote Similarity	NPD1694	Approved
0.6238	Remote Similarity	NPD1696	Phase 3
0.6224	Remote Similarity	NPD4252	Approved
0.6222	Remote Similarity	NPD6108	Clinical (unspecified phase)
0.6211	Remote Similarity	NPD8039	Approved
0.6207	Remote Similarity	NPD6882	Approved
0.6207	Remote Similarity	NPD8297	Approved
0.6198	Remote Similarity	NPD8513	Phase 3
0.6195	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6195	Remote Similarity	NPD5701	Approved
0.6162	Remote Similarity	NPD5369	Approved
0.6147	Remote Similarity	NPD5696	Approved
0.614	Remote Similarity	NPD7320	Approved
0.6116	Remote Similarity	NPD6319	Approved
0.6111	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.61	Remote Similarity	NPD4269	Approved
0.61	Remote Similarity	NPD4270	Approved
0.6087	Remote Similarity	NPD6373	Approved
0.6087	Remote Similarity	NPD6372	Approved
0.6067	Remote Similarity	NPD2664	Clinical (unspecified phase)
0.6066	Remote Similarity	NPD8517	Approved
0.6066	Remote Similarity	NPD8515	Approved
0.6066	Remote Similarity	NPD8516	Approved
0.6061	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6038	Remote Similarity	NPD5694	Approved
0.6038	Remote Similarity	NPD5693	Phase 1
0.6034	Remote Similarity	NPD6371	Approved
0.6023	Remote Similarity	NPD4246	Clinical (unspecified phase)
0.6019	Remote Similarity	NPD5786	Approved
0.6019	Remote Similarity	NPD4249	Approved
0.6	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6	Remote Similarity	NPD7638	Approved
0.5984	Remote Similarity	NPD7299	Clinical (unspecified phase)
0.5983	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.5983	Remote Similarity	NPD7601	Clinical (unspecified phase)
0.5982	Remote Similarity	NPD5211	Phase 2
0.5978	Remote Similarity	NPD4247	Clinical (unspecified phase)
0.5962	Remote Similarity	NPD4251	Approved
0.5962	Remote Similarity	NPD4250	Approved
0.5946	Remote Similarity	NPD5286	Approved
0.5946	Remote Similarity	NPD6648	Approved
0.5946	Remote Similarity	NPD5285	Approved
0.5946	Remote Similarity	NPD4696	Approved
0.5946	Remote Similarity	NPD7639	Approved
0.5946	Remote Similarity	NPD7640	Approved
0.5943	Remote Similarity	NPD5692	Phase 3
0.5941	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.5926	Remote Similarity	NPD7748	Approved
0.592	Remote Similarity	NPD7492	Approved
0.5917	Remote Similarity	NPD6274	Approved
0.5905	Remote Similarity	NPD5737	Approved
0.5905	Remote Similarity	NPD6672	Approved
0.5902	Remote Similarity	NPD7100	Approved
0.5902	Remote Similarity	NPD7101	Approved
0.59	Remote Similarity	NPD4820	Approved
0.59	Remote Similarity	NPD4819	Approved
0.59	Remote Similarity	NPD4695	Discontinued
0.59	Remote Similarity	NPD4821	Approved
0.59	Remote Similarity	NPD4822	Approved
0.5897	Remote Similarity	NPD2067	Discontinued
0.5893	Remote Similarity	NPD5344	Discontinued
0.5888	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.5888	Remote Similarity	NPD6050	Approved
0.5888	Remote Similarity	NPD7515	Phase 2
0.5882	Remote Similarity	NPD5362	Discontinued
0.5877	Remote Similarity	NPD5141	Approved
0.5873	Remote Similarity	NPD6616	Approved
0.5872	Remote Similarity	NPD5210	Approved
0.5872	Remote Similarity	NPD4629	Approved
0.5868	Remote Similarity	NPD6317	Approved
0.5865	Remote Similarity	NPD5279	Phase 3
0.5862	Remote Similarity	NPD8779	Phase 3
0.5859	Remote Similarity	NPD4271	Approved
0.5859	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.5859	Remote Similarity	NPD4268	Approved
0.5854	Remote Similarity	NPD6054	Approved
0.5849	Remote Similarity	NPD5370	Suspended
0.5849	Remote Similarity	NPD4753	Phase 2
0.5847	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.5841	Remote Similarity	NPD5226	Approved
0.5841	Remote Similarity	NPD4633	Approved
0.5841	Remote Similarity	NPD5225	Approved
0.5841	Remote Similarity	NPD5224	Approved
0.5833	Remote Similarity	NPD6010	Discontinued
0.5833	Remote Similarity	NPD6399	Phase 3
0.5827	Remote Similarity	NPD7078	Approved
0.5827	Remote Similarity	NPD8074	Phase 3
0.5824	Remote Similarity	NPD5325	Clinical (unspecified phase)
0.582	Remote Similarity	NPD6313	Approved
0.582	Remote Similarity	NPD6335	Approved
0.582	Remote Similarity	NPD6314	Approved
0.5818	Remote Similarity	NPD5221	Approved
0.5818	Remote Similarity	NPD5222	Approved
0.5818	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.581	Remote Similarity	NPD1282	Approved
0.5806	Remote Similarity	NPD6015	Approved
0.5806	Remote Similarity	NPD6016	Approved
0.5806	Remote Similarity	NPD7503	Approved
0.5789	Remote Similarity	NPD5175	Approved
0.5789	Remote Similarity	NPD5174	Approved
0.5789	Remote Similarity	NPD6647	Phase 2
0.5785	Remote Similarity	NPD6868	Approved
0.5784	Remote Similarity	NPD6435	Approved
0.5781	Remote Similarity	NPD7736	Approved
0.5769	Remote Similarity	NPD7260	Phase 2
0.5766	Remote Similarity	NPD5173	Approved
0.5766	Remote Similarity	NPD7902	Approved
0.5766	Remote Similarity	NPD4755	Approved
0.5763	Remote Similarity	NPD4634	Approved
0.576	Remote Similarity	NPD6370	Approved
0.576	Remote Similarity	NPD5988	Approved
0.5752	Remote Similarity	NPD5223	Approved
0.575	Remote Similarity	NPD4632	Approved
0.5741	Remote Similarity	NPD5284	Approved
0.5741	Remote Similarity	NPD5281	Approved
0.5738	Remote Similarity	NPD6009	Approved
0.5726	Remote Similarity	NPD6686	Approved
0.5726	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD7830	Approved
0.5714	Remote Similarity	NPD7116	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD7829	Approved
0.5701	Remote Similarity	NPD6080	Approved
0.5701	Remote Similarity	NPD6673	Approved
0.5701	Remote Similarity	NPD6904	Approved
0.5699	Remote Similarity	NPD7331	Phase 2
0.569	Remote Similarity	NPD5048	Discontinued
0.568	Remote Similarity	NPD5983	Phase 2
0.5678	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.5672	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.5664	Remote Similarity	NPD4700	Approved
0.566	Remote Similarity	NPD3573	Approved
0.5656	Remote Similarity	NPD690	Clinical (unspecified phase)
0.5652	Remote Similarity	NPD3197	Phase 1
0.5631	Remote Similarity	NPD3667	Approved
0.5619	Remote Similarity	NPD1733	Clinical (unspecified phase)
0.5619	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.5618	Remote Similarity	NPD6109	Phase 1
0.561	Remote Similarity	NPD7500	Approved
0.5604	Remote Similarity	NPD4194	Approved
0.5604	Remote Similarity	NPD4191	Approved
0.5604	Remote Similarity	NPD4192	Approved
0.5604	Remote Similarity	NPD4193	Approved
0.5603	Remote Similarity	NPD5909	Discontinued
0.56	Remote Similarity	NPD6059	Approved

Structure

CID32552 OpenBabel06191715362D 27 28 0 0 1 0 0 0 0 0999 V2000 -6.9282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.4641 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 -6.0622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 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 -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 1.5000 2.5981 0.0000 C 0 0 1 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 -3.4641 -1.0000 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 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 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5000 2.5981 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 2.5000 0.8660 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 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 2 1 6 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 16 26 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 3 1 6 0 0 0 21 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10044646
ChEMBL	CHEMBL454066
ZINC

Physicochemical Properties

Molecular Weight:	370.14
ALogP:	0.7378
MLogP:	3.11
XLogP:	2.136
# Rotatable Bonds:	11
Polar Surface Area:	89.9
# H-Bond Aceptor:	6
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	27

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