NPASS Natural Product

Natural Product: NPC308156

Natural Product ID:	NPC308156
Common Name:	2-Acetoxy-3-Deacetoxycaesaldekarine
IUPAC Name:	[(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate
Synonyms:
Molecular Formula:	C24H30O6
Standard InCHIKey:	FETPRYGDJQBBEF-HIGZBPRKSA-N
Standard InCHI:	InChI=1S/C24H30O6/c1-13-16-7-9-24(27)22(4,5)12-20(29-14(2)25)21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10-11,20-21,27H,7,9,12H2,1-6H3/t20-,21-,23-,24+/m0/s1
Canonical SMILES:	CC(=O)O[C@H]1[C@@H](OC(=O)C)CC([C@]2([C@@]1(C)c1cc3occc3c(c1CC2)C)O)(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
NPO26402	Caesalpinia crista	Species	Fabaceae	Eukaryota		Indonesia		PMID[15921414]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	98	nM	18666798

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 NPC308156 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	283
0.1-0.2	1161
0.2-0.3	2075
0.3-0.4	4403
0.4-0.5	7553
0.5-0.6	4217
0.6-0.7	4118
0.7-0.8	6480
0.8-0.85	541
0.85-0.9	49
0.9-0.95	6
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9872	High Similarity	NPC291742
0.9745	High Similarity	NPC255787
0.9675	High Similarity	NPC123153
0.9434	High Similarity	NPC41689
0.9363	High Similarity	NPC472299
0.9114	High Similarity	NPC195954
0.9045	High Similarity	NPC10429
0.9045	High Similarity	NPC44606
0.9	High Similarity	NPC8389
0.8994	High Similarity	NPC88007
0.8994	High Similarity	NPC194499
0.8944	High Similarity	NPC79571
0.8941	High Similarity	NPC472663
0.8941	High Similarity	NPC472662
0.891	High Similarity	NPC95526
0.8875	High Similarity	NPC7059
0.8854	High Similarity	NPC212257
0.8854	High Similarity	NPC228842
0.8834	High Similarity	NPC56358
0.8827	High Similarity	NPC68848
0.8827	High Similarity	NPC188649
0.8788	High Similarity	NPC296558
0.878	High Similarity	NPC277618
0.8774	High Similarity	NPC290038
0.8773	High Similarity	NPC288602
0.8773	High Similarity	NPC283209
0.8773	High Similarity	NPC88841
0.8773	High Similarity	NPC285567
0.8757	High Similarity	NPC472661
0.8742	High Similarity	NPC294511
0.8742	High Similarity	NPC121615
0.8735	High Similarity	NPC472660
0.8734	High Similarity	NPC472298
0.8727	High Similarity	NPC270312
0.8712	High Similarity	NPC18986
0.8696	High Similarity	NPC41880
0.8696	High Similarity	NPC104736
0.8667	High Similarity	NPC121995
0.8662	High Similarity	NPC71821
0.8662	High Similarity	NPC286038
0.8662	High Similarity	NPC255414
0.8659	High Similarity	NPC475039
0.8659	High Similarity	NPC14499
0.8659	High Similarity	NPC476035
0.865	High Similarity	NPC287559
0.8642	High Similarity	NPC304692
0.8608	High Similarity	NPC66991
0.8589	High Similarity	NPC158542
0.8553	High Similarity	NPC125182
0.8553	High Similarity	NPC69647
0.8545	High Similarity	NPC469889
0.8537	High Similarity	NPC477692
0.8537	High Similarity	NPC218818
0.8537	High Similarity	NPC239118
0.8537	High Similarity	NPC4950
0.8528	High Similarity	NPC81405
0.8512	High Similarity	NPC473094
0.8512	High Similarity	NPC118086
0.8485	Intermediate Similarity	NPC239270
0.8485	Intermediate Similarity	NPC303210
0.8485	Intermediate Similarity	NPC470810
0.8485	Intermediate Similarity	NPC95472
0.8476	Intermediate Similarity	NPC474611
0.8476	Intermediate Similarity	NPC140952
0.8462	Intermediate Similarity	NPC294512
0.8462	Intermediate Similarity	NPC473095
0.8462	Intermediate Similarity	NPC475237
0.8462	Intermediate Similarity	NPC475641
0.8462	Intermediate Similarity	NPC473096
0.8462	Intermediate Similarity	NPC263337
0.8443	Intermediate Similarity	NPC100849
0.8439	Intermediate Similarity	NPC104682
0.8438	Intermediate Similarity	NPC211625
0.8434	Intermediate Similarity	NPC14822
0.8434	Intermediate Similarity	NPC269117
0.8434	Intermediate Similarity	NPC24761
0.8428	Intermediate Similarity	NPC63918
0.8412	Intermediate Similarity	NPC313304
0.8405	Intermediate Similarity	NPC84721
0.8402	Intermediate Similarity	NPC88593
0.8395	Intermediate Similarity	NPC48671
0.8395	Intermediate Similarity	NPC268905
0.8393	Intermediate Similarity	NPC310572
0.8383	Intermediate Similarity	NPC276735
0.8383	Intermediate Similarity	NPC27541
0.8383	Intermediate Similarity	NPC62692
0.8383	Intermediate Similarity	NPC126984
0.8383	Intermediate Similarity	NPC61967
0.8373	Intermediate Similarity	NPC49009
0.8372	Intermediate Similarity	NPC224165
0.8372	Intermediate Similarity	NPC53917
0.8364	Intermediate Similarity	NPC143328
0.8364	Intermediate Similarity	NPC96342
0.8364	Intermediate Similarity	NPC212967
0.8364	Intermediate Similarity	NPC164110
0.8364	Intermediate Similarity	NPC246647
0.8364	Intermediate Similarity	NPC270044
0.8363	Intermediate Similarity	NPC472620
0.8354	Intermediate Similarity	NPC478159
0.8354	Intermediate Similarity	NPC478161
0.8353	Intermediate Similarity	NPC472619
0.8344	Intermediate Similarity	NPC121158
0.8344	Intermediate Similarity	NPC477690
0.8343	Intermediate Similarity	NPC53640
0.8343	Intermediate Similarity	NPC125465
0.8343	Intermediate Similarity	NPC475656
0.8343	Intermediate Similarity	NPC475148
0.8333	Intermediate Similarity	NPC86800
0.8333	Intermediate Similarity	NPC13282
0.8324	Intermediate Similarity	NPC324220
0.8324	Intermediate Similarity	NPC312630
0.8324	Intermediate Similarity	NPC295914
0.8323	Intermediate Similarity	NPC92589
0.8314	Intermediate Similarity	NPC176413
0.8314	Intermediate Similarity	NPC56953
0.8313	Intermediate Similarity	NPC226287
0.8304	Intermediate Similarity	NPC51404
0.8304	Intermediate Similarity	NPC52598
0.8303	Intermediate Similarity	NPC109765
0.8303	Intermediate Similarity	NPC180924
0.8303	Intermediate Similarity	NPC478223
0.8303	Intermediate Similarity	NPC470625
0.8302	Intermediate Similarity	NPC260152
0.8302	Intermediate Similarity	NPC471305
0.8302	Intermediate Similarity	NPC471451
0.8302	Intermediate Similarity	NPC5676
0.8294	Intermediate Similarity	NPC44602
0.8294	Intermediate Similarity	NPC472622
0.8294	Intermediate Similarity	NPC150131
0.8294	Intermediate Similarity	NPC234331
0.8293	Intermediate Similarity	NPC179170
0.8293	Intermediate Similarity	NPC477691
0.8284	Intermediate Similarity	NPC472784
0.8284	Intermediate Similarity	NPC279768
0.8284	Intermediate Similarity	NPC136641
0.8282	Intermediate Similarity	NPC149526
0.8282	Intermediate Similarity	NPC474417
0.8276	Intermediate Similarity	NPC246877
0.8274	Intermediate Similarity	NPC473022
0.8274	Intermediate Similarity	NPC478229
0.8274	Intermediate Similarity	NPC472402
0.8272	Intermediate Similarity	NPC474305
0.8269	Intermediate Similarity	NPC202260
0.8266	Intermediate Similarity	NPC289147
0.8266	Intermediate Similarity	NPC294149
0.8263	Intermediate Similarity	NPC47623
0.8263	Intermediate Similarity	NPC21046
0.8263	Intermediate Similarity	NPC471003
0.8263	Intermediate Similarity	NPC169
0.8261	Intermediate Similarity	NPC14875
0.8256	Intermediate Similarity	NPC473113
0.8256	Intermediate Similarity	NPC307286
0.8256	Intermediate Similarity	NPC247964
0.8253	Intermediate Similarity	NPC202495
0.8253	Intermediate Similarity	NPC196448
0.8253	Intermediate Similarity	NPC272196
0.8253	Intermediate Similarity	NPC10051
0.8253	Intermediate Similarity	NPC268360
0.8253	Intermediate Similarity	NPC269495
0.8253	Intermediate Similarity	NPC299094
0.8246	Intermediate Similarity	NPC473202
0.8246	Intermediate Similarity	NPC49487
0.8246	Intermediate Similarity	NPC99613
0.8242	Intermediate Similarity	NPC180901
0.8242	Intermediate Similarity	NPC300757
0.8242	Intermediate Similarity	NPC278010
0.8242	Intermediate Similarity	NPC250769
0.8242	Intermediate Similarity	NPC295608
0.8242	Intermediate Similarity	NPC148938
0.8239	Intermediate Similarity	NPC158871
0.8239	Intermediate Similarity	NPC478001
0.8239	Intermediate Similarity	NPC228209
0.8239	Intermediate Similarity	NPC251865
0.8235	Intermediate Similarity	NPC29160
0.8235	Intermediate Similarity	NPC472621
0.8235	Intermediate Similarity	NPC263212
0.8235	Intermediate Similarity	NPC298071
0.8235	Intermediate Similarity	NPC472452
0.8232	Intermediate Similarity	NPC131121
0.8232	Intermediate Similarity	NPC60211
0.8232	Intermediate Similarity	NPC114880
0.8232	Intermediate Similarity	NPC217447
0.8225	Intermediate Similarity	NPC197168
0.8225	Intermediate Similarity	NPC205265
0.8225	Intermediate Similarity	NPC477689
0.8225	Intermediate Similarity	NPC132054
0.8225	Intermediate Similarity	NPC472281
0.8225	Intermediate Similarity	NPC45943
0.8221	Intermediate Similarity	NPC119252
0.8221	Intermediate Similarity	NPC144010
0.8218	Intermediate Similarity	NPC11062
0.8218	Intermediate Similarity	NPC478050
0.8218	Intermediate Similarity	NPC107244
0.8214	Intermediate Similarity	NPC478134
0.8214	Intermediate Similarity	NPC478222
0.8214	Intermediate Similarity	NPC117985
0.8214	Intermediate Similarity	NPC45124
0.8214	Intermediate Similarity	NPC30655
0.8214	Intermediate Similarity	NPC74854
0.821	Intermediate Similarity	NPC474306

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC308156 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	289
0.1-0.2	862
0.2-0.3	1536
0.3-0.4	2415
0.4-0.5	2150
0.5-0.6	1207
0.6-0.7	490
0.7-0.8	201
0.8-0.85	10
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8571	High Similarity	NPD5844	Phase 1
0.8286	Intermediate Similarity	NPD8434	Phase 2
0.8228	Intermediate Similarity	NPD4628	Phase 3
0.8208	Intermediate Similarity	NPD6559	Discontinued
0.8182	Intermediate Similarity	NPD7819	Suspended
0.8059	Intermediate Similarity	NPD6232	Discontinued
0.805	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8037	Intermediate Similarity	NPD920	Approved
0.8023	Intermediate Similarity	NPD7473	Discontinued
0.8	Intermediate Similarity	NPD6599	Discontinued
0.8	Intermediate Similarity	NPD6959	Discontinued
0.7988	Intermediate Similarity	NPD919	Approved
0.7964	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7941	Intermediate Similarity	NPD5494	Approved
0.7939	Intermediate Similarity	NPD3226	Approved
0.7929	Intermediate Similarity	NPD3749	Approved
0.7925	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7914	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7866	Intermediate Similarity	NPD6273	Approved
0.7857	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7831	Intermediate Similarity	NPD7458	Discontinued
0.7831	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7824	Intermediate Similarity	NPD7075	Discontinued
0.7812	Intermediate Similarity	NPD2346	Discontinued
0.7805	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7805	Intermediate Similarity	NPD2533	Approved
0.7805	Intermediate Similarity	NPD2532	Approved
0.7805	Intermediate Similarity	NPD2534	Approved
0.7798	Intermediate Similarity	NPD6801	Discontinued
0.7791	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD1247	Approved
0.7778	Intermediate Similarity	NPD7003	Approved
0.7738	Intermediate Similarity	NPD7411	Suspended
0.7722	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD3817	Phase 2
0.7705	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD6764	Approved
0.7697	Intermediate Similarity	NPD6765	Approved
0.7692	Intermediate Similarity	NPD1934	Approved
0.7692	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7669	Intermediate Similarity	NPD3750	Approved
0.7647	Intermediate Similarity	NPD5760	Phase 2
0.7647	Intermediate Similarity	NPD5761	Phase 2
0.7647	Intermediate Similarity	NPD1465	Phase 2
0.7644	Intermediate Similarity	NPD7229	Phase 3
0.7636	Intermediate Similarity	NPD6799	Approved
0.7607	Intermediate Similarity	NPD1243	Approved
0.7605	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.759	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7588	Intermediate Similarity	NPD37	Approved
0.7586	Intermediate Similarity	NPD7199	Phase 2
0.7586	Intermediate Similarity	NPD8127	Discontinued
0.7578	Intermediate Similarity	NPD3748	Approved
0.7574	Intermediate Similarity	NPD4380	Phase 2
0.7571	Intermediate Similarity	NPD7177	Discontinued
0.7571	Intermediate Similarity	NPD3818	Discontinued
0.7561	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD7768	Phase 2
0.7558	Intermediate Similarity	NPD4966	Approved
0.7558	Intermediate Similarity	NPD4967	Phase 2
0.7558	Intermediate Similarity	NPD4965	Approved
0.7558	Intermediate Similarity	NPD3882	Suspended
0.7557	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7544	Intermediate Similarity	NPD2801	Approved
0.7532	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD2796	Approved
0.7531	Intermediate Similarity	NPD2935	Discontinued
0.753	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7527	Intermediate Similarity	NPD6785	Approved
0.7527	Intermediate Similarity	NPD6784	Approved
0.7514	Intermediate Similarity	NPD8313	Approved
0.7514	Intermediate Similarity	NPD8312	Approved
0.75	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7472	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7472	Intermediate Similarity	NPD3751	Discontinued
0.7471	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD6234	Discontinued
0.7469	Intermediate Similarity	NPD2799	Discontinued
0.7458	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7458	Intermediate Similarity	NPD6166	Phase 2
0.7458	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7444	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7443	Intermediate Similarity	NPD3787	Discontinued
0.7439	Intermediate Similarity	NPD1549	Phase 2
0.7423	Intermediate Similarity	NPD1551	Phase 2
0.7423	Intermediate Similarity	NPD6099	Approved
0.7423	Intermediate Similarity	NPD6100	Approved
0.7423	Intermediate Similarity	NPD2438	Suspended
0.7421	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD3764	Approved
0.7414	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7401	Intermediate Similarity	NPD3926	Phase 2
0.7399	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.7399	Intermediate Similarity	NPD5402	Approved
0.7394	Intermediate Similarity	NPD2800	Approved
0.7391	Intermediate Similarity	NPD8150	Discontinued
0.7378	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD2344	Approved
0.7378	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD1283	Approved
0.7358	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7341	Intermediate Similarity	NPD8455	Phase 2
0.7333	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD2979	Phase 3
0.7321	Intermediate Similarity	NPD1511	Approved
0.7312	Intermediate Similarity	NPD2313	Discontinued
0.7312	Intermediate Similarity	NPD6798	Discontinued
0.7306	Intermediate Similarity	NPD7435	Discontinued
0.7305	Intermediate Similarity	NPD6190	Approved
0.7293	Intermediate Similarity	NPD7074	Phase 3
0.7284	Intermediate Similarity	NPD6355	Discontinued
0.7268	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD6233	Phase 2
0.7267	Intermediate Similarity	NPD8032	Phase 2
0.7256	Intermediate Similarity	NPD4308	Phase 3
0.7256	Intermediate Similarity	NPD1510	Phase 2
0.7256	Intermediate Similarity	NPD7033	Discontinued
0.725	Intermediate Similarity	NPD7095	Approved
0.7247	Intermediate Similarity	NPD5711	Approved
0.7247	Intermediate Similarity	NPD5710	Approved
0.7246	Intermediate Similarity	NPD4110	Phase 3
0.7246	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD1608	Approved
0.7244	Intermediate Similarity	NPD3972	Approved
0.724	Intermediate Similarity	NPD6782	Approved
0.724	Intermediate Similarity	NPD6781	Approved
0.724	Intermediate Similarity	NPD6777	Approved
0.724	Intermediate Similarity	NPD6779	Approved
0.724	Intermediate Similarity	NPD6778	Approved
0.724	Intermediate Similarity	NPD6780	Approved
0.724	Intermediate Similarity	NPD6776	Approved
0.724	Intermediate Similarity	NPD4107	Approved
0.7239	Intermediate Similarity	NPD1607	Approved
0.7238	Intermediate Similarity	NPD7054	Approved
0.7238	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD1512	Approved
0.7222	Intermediate Similarity	NPD4140	Approved
0.7222	Intermediate Similarity	NPD4060	Phase 1
0.7214	Intermediate Similarity	NPD8404	Phase 2
0.7212	Intermediate Similarity	NPD5408	Approved
0.7212	Intermediate Similarity	NPD5404	Approved
0.7212	Intermediate Similarity	NPD5405	Approved
0.7212	Intermediate Similarity	NPD5406	Approved
0.7202	Intermediate Similarity	NPD2309	Approved
0.7198	Intermediate Similarity	NPD7472	Approved
0.7193	Intermediate Similarity	NPD5403	Approved
0.7186	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7182	Intermediate Similarity	NPD7228	Approved
0.7179	Intermediate Similarity	NPD1281	Approved
0.7176	Intermediate Similarity	NPD5401	Approved
0.7169	Intermediate Similarity	NPD1471	Phase 3
0.7161	Intermediate Similarity	NPD1778	Approved
0.7158	Intermediate Similarity	NPD6797	Phase 2
0.7152	Intermediate Similarity	NPD6696	Suspended
0.7152	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD4625	Phase 3
0.7136	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7136	Intermediate Similarity	NPD7783	Phase 2
0.7128	Intermediate Similarity	NPD7497	Discontinued
0.7128	Intermediate Similarity	NPD7696	Phase 3
0.7128	Intermediate Similarity	NPD7697	Approved
0.7128	Intermediate Similarity	NPD7698	Approved
0.7121	Intermediate Similarity	NPD8151	Discontinued
0.712	Intermediate Similarity	NPD7251	Discontinued
0.7118	Intermediate Similarity	NPD7390	Discontinued
0.7117	Intermediate Similarity	NPD1240	Approved
0.7117	Intermediate Similarity	NPD4307	Phase 2
0.7113	Intermediate Similarity	NPD4482	Phase 3
0.7108	Intermediate Similarity	NPD4477	Approved
0.7108	Intermediate Similarity	NPD4476	Approved
0.7101	Intermediate Similarity	NPD3887	Approved
0.7099	Intermediate Similarity	NPD3268	Approved
0.7097	Intermediate Similarity	NPD5691	Approved
0.7097	Intermediate Similarity	NPD1651	Approved
0.7092	Intermediate Similarity	NPD7870	Phase 2
0.7092	Intermediate Similarity	NPD7871	Phase 2
0.7085	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7085	Intermediate Similarity	NPD7874	Approved
0.7083	Intermediate Similarity	NPD2973	Approved
0.7083	Intermediate Similarity	NPD2974	Approved
0.7083	Intermediate Similarity	NPD2975	Approved
0.7081	Intermediate Similarity	NPD7808	Phase 3
0.7077	Intermediate Similarity	NPD3057	Approved
0.7076	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD1611	Approved
0.7066	Intermediate Similarity	NPD5763	Approved
0.7066	Intermediate Similarity	NPD5762	Approved
0.7066	Intermediate Similarity	NPD6004	Phase 3
0.7066	Intermediate Similarity	NPD6005	Phase 3
0.7066	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD6002	Phase 3
0.7059	Intermediate Similarity	NPD7236	Approved
0.7056	Intermediate Similarity	NPD6808	Phase 2
0.7051	Intermediate Similarity	NPD4626	Approved
0.7051	Intermediate Similarity	NPD17	Approved
0.7049	Intermediate Similarity	NPD7286	Phase 2

Structure

NPC308156 OpenBabel07101718182D 30 33 0 0 1 0 0 0 0 0999 V2000 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -1.3090 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 -5.0029 -0.5000 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 0.8660 1.5000 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 0.8660 3.5000 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 -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 -3.4641 -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 1 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 24 1 0 0 0 0 10 28 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 25 2 0 0 0 0 14 29 1 0 0 0 0 15 26 2 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 23 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 1 0 0 0 21 23 1 1 0 0 0 21 30 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 6 0 0 0 24 27 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44583993
ChEMBL	CHEMBL458028
ZINC

Physicochemical Properties

Molecular Weight:	414.20
ALogP:	1.0463
MLogP:	3.44
XLogP:	4.136
# Rotatable Bonds:	11
Polar Surface Area:	85.97
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	30

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