NPASS Natural Product

Natural Product: NPC102810

Natural Product ID:	NPC102810
Common Name:	Tetrahydrogambogic Acid
IUPAC Name:
Synonyms:
Molecular Formula:	C38H48O8
Standard InCHIKey:	CXFIQFGADOTDPF-XKZIYDEJSA-N
Standard InCHI:	InChI=1S/C38H48O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,23,26-27,33,39,41H,9,12,15,17-19H2,1-8H3,(H,42,43)/b22-13-
Canonical SMILES:	CC(=CCc1c2OC34C(C(=O)c2c(c2c1OC(C)(CCC=C(C)C)C=C2)O)CC1CC3C(OC4(C/C=C(C(=O)O)/C)C1O)(C)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO13310	Garcinia hanburyi	Species	Clusiaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
Potency	18

Activity Type	# Activity
Individual Protein	14
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	=	15848.9	nM	PubChem BioAssay data set
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	29906.8	nM	PubChem BioAssay data set
NPT792	Individual Protein	Arachidonate 15-lipoxygenase	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	=	22387.2	nM	PubChem BioAssay data set
NPT45	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 2	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT282	Individual Protein	MAP kinase ERK2	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT539	Individual Protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT539	Individual Protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	19952.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	=	28183.8	nM	PubChem BioAssay data set
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency		22387.2	nM	PubChem BioAssay data set
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		50118.7	nM	PubChem BioAssay data set
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency		39810.7	nM	PubChem BioAssay data set
NPT888	Individual Protein	78 kDa glucose-regulated protein	Homo sapiens	Potency		50118.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		10000	nM	PubChem BioAssay data set

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC102810 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	279
0.1-0.2	1060
0.2-0.3	2133
0.3-0.4	3923
0.4-0.5	6744
0.5-0.6	5670
0.6-0.7	3838
0.7-0.8	4861
0.8-0.85	2131
0.85-0.9	229
0.9-0.95	19
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9515	High Similarity	NPC476199
0.9515	High Similarity	NPC476210
0.9448	High Similarity	NPC476196
0.9333	High Similarity	NPC476311
0.9268	High Similarity	NPC476146
0.9268	High Similarity	NPC158329
0.9268	High Similarity	NPC40089
0.9217	High Similarity	NPC476152
0.9162	High Similarity	NPC162248
0.9152	High Similarity	NPC47634
0.9152	High Similarity	NPC63514
0.9152	High Similarity	NPC55422
0.9152	High Similarity	NPC41598
0.9152	High Similarity	NPC75141
0.9112	High Similarity	NPC473729
0.9102	High Similarity	NPC476229
0.9091	High Similarity	NPC223413
0.9048	High Similarity	NPC294149
0.9042	High Similarity	NPC476159
0.9036	High Similarity	NPC476216
0.9	High Similarity	NPC473607
0.8988	High Similarity	NPC476139
0.8976	High Similarity	NPC472622
0.897	High Similarity	NPC189689
0.8929	High Similarity	NPC472620
0.8922	High Similarity	NPC472619
0.8916	High Similarity	NPC469394
0.8916	High Similarity	NPC472621
0.8909	High Similarity	NPC131578
0.8902	High Similarity	NPC97812
0.8902	High Similarity	NPC92589
0.8882	High Similarity	NPC227275
0.8882	High Similarity	NPC312630
0.8882	High Similarity	NPC324220
0.8875	High Similarity	NPC476162
0.8869	High Similarity	NPC241387
0.8869	High Similarity	NPC251144
0.8841	High Similarity	NPC472055
0.8837	High Similarity	NPC208069
0.883	High Similarity	NPC233978
0.8812	High Similarity	NPC327059
0.8812	High Similarity	NPC470908
0.8812	High Similarity	NPC321387
0.8812	High Similarity	NPC476509
0.8805	High Similarity	NPC472345
0.8802	High Similarity	NPC207575
0.8802	High Similarity	NPC13481
0.878	High Similarity	NPC470339
0.8773	High Similarity	NPC109967
0.8773	High Similarity	NPC469936
0.8773	High Similarity	NPC129053
0.8773	High Similarity	NPC475797
0.8773	High Similarity	NPC321372
0.8773	High Similarity	NPC78554
0.8773	High Similarity	NPC474609
0.8773	High Similarity	NPC474738
0.8773	High Similarity	NPC164427
0.8772	High Similarity	NPC98943
0.8765	High Similarity	NPC469393
0.8757	High Similarity	NPC76047
0.8757	High Similarity	NPC193698
0.8743	High Similarity	NPC473908
0.8742	High Similarity	NPC474108
0.8742	High Similarity	NPC177995
0.8736	High Similarity	NPC106700
0.8728	High Similarity	NPC475161
0.8728	High Similarity	NPC477860
0.8727	High Similarity	NPC286422
0.872	High Similarity	NPC322459
0.872	High Similarity	NPC318527
0.872	High Similarity	NPC323627
0.872	High Similarity	NPC324358
0.8712	High Similarity	NPC279218
0.8712	High Similarity	NPC469934
0.8712	High Similarity	NPC108937
0.8706	High Similarity	NPC477529
0.8706	High Similarity	NPC118128
0.8704	High Similarity	NPC477957
0.8704	High Similarity	NPC256141
0.8704	High Similarity	NPC285623
0.8698	High Similarity	NPC207574
0.8698	High Similarity	NPC297195
0.8698	High Similarity	NPC291795
0.869	High Similarity	NPC476255
0.8683	High Similarity	NPC473009
0.8667	High Similarity	NPC15815
0.8663	High Similarity	NPC469345
0.8663	High Similarity	NPC475233
0.8659	High Similarity	NPC477674
0.8659	High Similarity	NPC471787
0.865	High Similarity	NPC469405
0.865	High Similarity	NPC223701
0.865	High Similarity	NPC7989
0.865	High Similarity	NPC472583
0.8642	High Similarity	NPC472580
0.8636	High Similarity	NPC294863
0.8636	High Similarity	NPC282636
0.8634	High Similarity	NPC104236
0.8634	High Similarity	NPC164205
0.8631	High Similarity	NPC473010
0.8631	High Similarity	NPC294722
0.8631	High Similarity	NPC471788
0.8623	High Similarity	NPC473012
0.8623	High Similarity	NPC473022
0.8623	High Similarity	NPC472402
0.8614	High Similarity	NPC472618
0.8614	High Similarity	NPC470810
0.8614	High Similarity	NPC195136
0.8614	High Similarity	NPC121647
0.8606	High Similarity	NPC257166
0.8605	High Similarity	NPC98667
0.8605	High Similarity	NPC232412
0.8605	High Similarity	NPC475398
0.8605	High Similarity	NPC86809
0.8605	High Similarity	NPC68381
0.8598	High Similarity	NPC477671
0.8598	High Similarity	NPC477687
0.8598	High Similarity	NPC477958
0.8598	High Similarity	NPC477530
0.8598	High Similarity	NPC470681
0.8596	High Similarity	NPC271848
0.8596	High Similarity	NPC212038
0.8596	High Similarity	NPC81332
0.8596	High Similarity	NPC262580
0.8596	High Similarity	NPC169018
0.8596	High Similarity	NPC289396
0.8589	High Similarity	NPC476238
0.8589	High Similarity	NPC244583
0.8589	High Similarity	NPC161881
0.8589	High Similarity	NPC56232
0.8589	High Similarity	NPC31627
0.8589	High Similarity	NPC473996
0.8589	High Similarity	NPC150123
0.8589	High Similarity	NPC327269
0.8589	High Similarity	NPC10807
0.8588	High Similarity	NPC288813
0.8588	High Similarity	NPC54903
0.8588	High Similarity	NPC286074
0.8588	High Similarity	NPC217378
0.858	High Similarity	NPC17274
0.858	High Similarity	NPC180351
0.858	High Similarity	NPC85047
0.858	High Similarity	NPC119589
0.858	High Similarity	NPC120857
0.858	High Similarity	NPC125465
0.8571	High Similarity	NPC473631
0.8571	High Similarity	NPC475662
0.8571	High Similarity	NPC293227
0.8571	High Similarity	NPC469395
0.8571	High Similarity	NPC35924
0.8571	High Similarity	NPC199172
0.8571	High Similarity	NPC124038
0.8571	High Similarity	NPC150977
0.8571	High Similarity	NPC473717
0.8571	High Similarity	NPC475148
0.8571	High Similarity	NPC475656
0.8563	High Similarity	NPC175513
0.8563	High Similarity	NPC3629
0.8563	High Similarity	NPC312273
0.8563	High Similarity	NPC301256
0.8563	High Similarity	NPC472346
0.8563	High Similarity	NPC244903
0.8562	High Similarity	NPC470910
0.8555	High Similarity	NPC478050
0.8555	High Similarity	NPC475246
0.8555	High Similarity	NPC46958
0.8554	High Similarity	NPC105584
0.8554	High Similarity	NPC472617
0.8554	High Similarity	NPC51247
0.8554	High Similarity	NPC125969
0.8553	High Similarity	NPC18886
0.8547	High Similarity	NPC17105
0.8547	High Similarity	NPC98776
0.8547	High Similarity	NPC474276
0.8547	High Similarity	NPC147363
0.8547	High Similarity	NPC73899
0.8545	High Similarity	NPC215917
0.8545	High Similarity	NPC78492
0.8545	High Similarity	NPC10754
0.8545	High Similarity	NPC208152
0.8545	High Similarity	NPC20530
0.8538	High Similarity	NPC102277
0.8538	High Similarity	NPC477670
0.8538	High Similarity	NPC298778
0.8538	High Similarity	NPC241874
0.8538	High Similarity	NPC180768
0.8538	High Similarity	NPC103307
0.8538	High Similarity	NPC476365
0.8538	High Similarity	NPC279209
0.8537	High Similarity	NPC326592
0.8537	High Similarity	NPC477669
0.8537	High Similarity	NPC248793
0.8537	High Similarity	NPC109594
0.8537	High Similarity	NPC471695
0.8537	High Similarity	NPC180301
0.8537	High Similarity	NPC112701
0.8531	High Similarity	NPC105591
0.8529	High Similarity	NPC218226
0.8529	High Similarity	NPC76647
0.8529	High Similarity	NPC150131

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC102810 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	294
0.1-0.2	840
0.2-0.3	1731
0.3-0.4	2501
0.4-0.5	2083
0.5-0.6	1115
0.6-0.7	395
0.7-0.8	161
0.8-0.85	39
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8606	High Similarity	NPD7075	Discontinued
0.8537	High Similarity	NPD7819	Suspended
0.8485	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8466	Intermediate Similarity	NPD4380	Phase 2
0.8424	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8372	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8364	Intermediate Similarity	NPD6801	Discontinued
0.8304	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8303	Intermediate Similarity	NPD7411	Suspended
0.8274	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8272	Intermediate Similarity	NPD2532	Approved
0.8272	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8272	Intermediate Similarity	NPD2534	Approved
0.8272	Intermediate Similarity	NPD2533	Approved
0.8256	Intermediate Similarity	NPD7473	Discontinued
0.8222	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8214	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8208	Intermediate Similarity	NPD3818	Discontinued
0.8204	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8198	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8198	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8198	Intermediate Similarity	NPD6166	Phase 2
0.8176	Intermediate Similarity	NPD5494	Approved
0.8166	Intermediate Similarity	NPD3749	Approved
0.8161	Intermediate Similarity	NPD7054	Approved
0.8161	Intermediate Similarity	NPD5844	Phase 1
0.8136	Intermediate Similarity	NPD8313	Approved
0.8136	Intermediate Similarity	NPD8312	Approved
0.8129	Intermediate Similarity	NPD6959	Discontinued
0.8125	Intermediate Similarity	NPD6559	Discontinued
0.8114	Intermediate Similarity	NPD7074	Phase 3
0.8114	Intermediate Similarity	NPD7472	Approved
0.8107	Intermediate Similarity	NPD7768	Phase 2
0.8081	Intermediate Similarity	NPD6232	Discontinued
0.8079	Intermediate Similarity	NPD7808	Phase 3
0.8068	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8036	Intermediate Similarity	NPD1934	Approved
0.8023	Intermediate Similarity	NPD7251	Discontinued
0.8	Intermediate Similarity	NPD8434	Phase 2
0.8	Intermediate Similarity	NPD8150	Discontinued
0.8	Intermediate Similarity	NPD3882	Suspended
0.7978	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7966	Intermediate Similarity	NPD6797	Phase 2
0.7952	Intermediate Similarity	NPD5403	Approved
0.7944	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7941	Intermediate Similarity	NPD5402	Approved
0.7941	Intermediate Similarity	NPD3817	Phase 2
0.7939	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7917	Intermediate Similarity	NPD6599	Discontinued
0.7901	Intermediate Similarity	NPD1549	Phase 2
0.7882	Intermediate Similarity	NPD2801	Approved
0.7879	Intermediate Similarity	NPD6799	Approved
0.7853	Intermediate Similarity	NPD2800	Approved
0.784	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.784	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7831	Intermediate Similarity	NPD5401	Approved
0.7814	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7805	Intermediate Similarity	NPD3750	Approved
0.7797	Intermediate Similarity	NPD7228	Approved
0.7791	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD2796	Approved
0.7772	Intermediate Similarity	NPD8151	Discontinued
0.7771	Intermediate Similarity	NPD5710	Approved
0.7771	Intermediate Similarity	NPD5711	Approved
0.7754	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD5124	Phase 1
0.7716	Intermediate Similarity	NPD1510	Phase 2
0.7697	Intermediate Similarity	NPD4628	Phase 3
0.7696	Intermediate Similarity	NPD7435	Discontinued
0.7674	Intermediate Similarity	NPD1465	Phase 2
0.7665	Intermediate Similarity	NPD1511	Approved
0.7647	Intermediate Similarity	NPD3226	Approved
0.7636	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7633	Intermediate Similarity	NPD920	Approved
0.7616	Intermediate Similarity	NPD37	Approved
0.7614	Intermediate Similarity	NPD7199	Phase 2
0.7602	Intermediate Similarity	NPD7783	Phase 2
0.7602	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD6234	Discontinued
0.76	Intermediate Similarity	NPD919	Approved
0.7598	Intermediate Similarity	NPD3751	Discontinued
0.7593	Intermediate Similarity	NPD6651	Approved
0.759	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD4965	Approved
0.7586	Intermediate Similarity	NPD4966	Approved
0.7586	Intermediate Similarity	NPD4967	Phase 2
0.7574	Intermediate Similarity	NPD1512	Approved
0.7551	Intermediate Similarity	NPD7874	Approved
0.7551	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7544	Intermediate Similarity	NPD7458	Discontinued
0.7544	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7539	Intermediate Similarity	NPD6780	Approved
0.7539	Intermediate Similarity	NPD6776	Approved
0.7539	Intermediate Similarity	NPD6781	Approved
0.7539	Intermediate Similarity	NPD6782	Approved
0.7539	Intermediate Similarity	NPD6777	Approved
0.7539	Intermediate Similarity	NPD6779	Approved
0.7539	Intermediate Similarity	NPD6778	Approved
0.753	Intermediate Similarity	NPD1243	Approved
0.7527	Intermediate Similarity	NPD7685	Pre-registration
0.7515	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD2346	Discontinued
0.7515	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7513	Intermediate Similarity	NPD7697	Approved
0.7513	Intermediate Similarity	NPD7698	Approved
0.7513	Intermediate Similarity	NPD7696	Phase 3
0.75	Intermediate Similarity	NPD2799	Discontinued
0.75	Intermediate Similarity	NPD3748	Approved
0.75	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD1607	Approved
0.7485	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7474	Intermediate Similarity	NPD7871	Phase 2
0.7474	Intermediate Similarity	NPD7870	Phase 2
0.7474	Intermediate Similarity	NPD8319	Approved
0.7474	Intermediate Similarity	NPD8320	Phase 1
0.7473	Intermediate Similarity	NPD5953	Discontinued
0.7472	Intermediate Similarity	NPD3787	Discontinued
0.7471	Intermediate Similarity	NPD8455	Phase 2
0.7469	Intermediate Similarity	NPD1240	Approved
0.7455	Intermediate Similarity	NPD1551	Phase 2
0.7455	Intermediate Similarity	NPD6100	Approved
0.7455	Intermediate Similarity	NPD6099	Approved
0.7449	Intermediate Similarity	NPD7701	Phase 2
0.7435	Intermediate Similarity	NPD7699	Phase 2
0.7435	Intermediate Similarity	NPD7700	Phase 2
0.7432	Intermediate Similarity	NPD7240	Approved
0.743	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7427	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7424	Intermediate Similarity	NPD7801	Approved
0.7416	Intermediate Similarity	NPD8127	Discontinued
0.7396	Intermediate Similarity	NPD8285	Discontinued
0.7374	Intermediate Similarity	NPD7229	Phase 3
0.7371	Intermediate Similarity	NPD5761	Phase 2
0.7371	Intermediate Similarity	NPD5760	Phase 2
0.7371	Intermediate Similarity	NPD6823	Phase 2
0.7368	Intermediate Similarity	NPD6535	Approved
0.7368	Intermediate Similarity	NPD6534	Approved
0.7363	Intermediate Similarity	NPD7286	Phase 2
0.7349	Intermediate Similarity	NPD2935	Discontinued
0.7346	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD2313	Discontinued
0.734	Intermediate Similarity	NPD4287	Approved
0.7333	Intermediate Similarity	NPD3926	Phase 2
0.7318	Intermediate Similarity	NPD1247	Approved
0.731	Intermediate Similarity	NPD7584	Approved
0.7303	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD7033	Discontinued
0.7289	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7268	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD6273	Approved
0.7251	Intermediate Similarity	NPD7390	Discontinued
0.7239	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7213	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD2344	Approved
0.7188	Intermediate Similarity	NPD4360	Phase 2
0.7188	Intermediate Similarity	NPD4363	Phase 3
0.7184	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD8366	Approved
0.7176	Intermediate Similarity	NPD8166	Discontinued
0.7176	Intermediate Similarity	NPD7003	Approved
0.7159	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5406	Approved
0.7143	Intermediate Similarity	NPD5408	Approved
0.7143	Intermediate Similarity	NPD5405	Approved
0.7143	Intermediate Similarity	NPD5404	Approved
0.7135	Intermediate Similarity	NPD6190	Approved
0.7134	Intermediate Similarity	NPD3764	Approved
0.7126	Intermediate Similarity	NPD7097	Phase 1
0.7118	Intermediate Similarity	NPD6674	Discontinued
0.7117	Intermediate Similarity	NPD6832	Phase 2
0.7117	Intermediate Similarity	NPD4908	Phase 1
0.7108	Intermediate Similarity	NPD6355	Discontinued
0.7108	Intermediate Similarity	NPD230	Phase 1
0.7104	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.71	Intermediate Similarity	NPD7585	Approved
0.7086	Intermediate Similarity	NPD1653	Approved
0.7071	Intermediate Similarity	NPD7680	Approved
0.7062	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD4361	Phase 2
0.7059	Intermediate Similarity	NPD7930	Approved
0.7052	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD7583	Approved
0.7048	Intermediate Similarity	NPD943	Approved
0.7048	Intermediate Similarity	NPD8491	Approved
0.7047	Intermediate Similarity	NPD6213	Phase 3
0.7047	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD6212	Phase 3
0.7041	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD2309	Approved
0.703	Intermediate Similarity	NPD3268	Approved
0.703	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD7799	Discontinued
0.7011	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD447	Suspended
0.7	Intermediate Similarity	NPD6002	Phase 3
0.7	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6005	Phase 3

Structure

CID102810 OpenBabel06191715452D 46 51 0 0 1 0 0 0 0 0999 V2000 3.6982 -2.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9282 -1.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 -2.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -2.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0820 -0.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 -1.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6658 -1.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 -0.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 -0.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6982 -1.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4412 -1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 -0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6982 0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8782 0.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 -0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8198 1.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2647 0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 -1.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4412 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 -0.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8198 0.7522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7269 0.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 0.9971 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5360 -0.1223 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5756 0.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 0.2273 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6307 -0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1387 -0.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8782 0.3324 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5246 -0.1574 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5756 0.3324 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1513 2.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 0.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 -1.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2267 -1.0598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 -0.0000 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 -1.0574 -0.8289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 35 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 20 2 0 0 0 0 11 12 1 0 0 0 0 11 21 2 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 22 2 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 36 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 22 34 1 0 0 0 0 23 33 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 30 1 0 0 0 0 26 38 1 0 0 0 0 27 35 1 0 0 0 0 27 38 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 29 39 1 0 0 0 0 30 40 2 0 0 0 0 31 44 1 0 0 0 0 32 45 1 0 0 0 0 33 37 1 0 0 0 0 33 41 1 0 0 0 0 34 42 2 0 0 0 0 34 43 1 0 0 0 0 35 46 1 0 0 0 0 36 44 1 0 0 0 0 37 38 1 0 0 0 0 37 46 1 0 0 0 0 38 45 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	9917275
ChEMBL	CHEMBL1605700
ZINC

Physicochemical Properties

Molecular Weight:	632.33
ALogP:	2.9991
MLogP:	4.76
XLogP:	4.957
# Rotatable Bonds:	19
Polar Surface Area:	122.52
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	46

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