NPASS Natural Product

Natural Product: NPC279768

Natural Product ID:	NPC279768
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C21H22O6
Standard InCHIKey:	FBZSDKQMXBAROQ-HHTLWVCYSA-N
Standard InCHI:	InChI=1S/C21H22O6/c1-6-9(2)21(23)26-8-12-13-10(3)7-25-19(13)18(24-5)15-14(12)11(4)17-20(27-17)16(15)22/h6-7,11,17,20H,8H2,1-5H3/b9-6-/t11-,17+,20-/m1/s1
Canonical SMILES:	C/C=C(C(=O)OCc1c2[C@@H](C)[C@@H]3O[C@@H]3C(=O)c2c(c2c1c(C)co2)OC)/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
NPO29766	Parasenecio deltophyllus	Species	Asteraceae	Eukaryota	Aerial parts			PMID[20968296]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	2
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	49800	nM	20968296
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	27800	nM	20968296
NPT1	Others	Radical scavenging activity		IC50	=	200000	nM	20968296
NPT2	Others	Unspecified		IC50	=	200000	nM	20968296

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 NPC279768 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	345
0.1-0.2	1305
0.2-0.3	2486
0.3-0.4	5597
0.4-0.5	7440
0.5-0.6	3733
0.6-0.7	5228
0.7-0.8	4547
0.8-0.85	190
0.85-0.9	16
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9313	High Similarity	NPC132054
0.9198	High Similarity	NPC298071
0.8848	High Similarity	NPC191012
0.869	High Similarity	NPC144288
0.8675	High Similarity	NPC173149
0.8675	High Similarity	NPC179015
0.8623	High Similarity	NPC193881
0.8623	High Similarity	NPC210460
0.8623	High Similarity	NPC472895
0.8623	High Similarity	NPC155264
0.8623	High Similarity	NPC67450
0.8606	High Similarity	NPC216092
0.8571	High Similarity	NPC186392
0.8555	High Similarity	NPC475996
0.8545	High Similarity	NPC243509
0.8545	High Similarity	NPC139876
0.8545	High Similarity	NPC47623
0.8503	High Similarity	NPC179464
0.8485	Intermediate Similarity	NPC33320
0.8485	Intermediate Similarity	NPC15764
0.8485	Intermediate Similarity	NPC250076
0.8457	Intermediate Similarity	NPC115869
0.8443	Intermediate Similarity	NPC144843
0.8443	Intermediate Similarity	NPC78612
0.8443	Intermediate Similarity	NPC234536
0.8405	Intermediate Similarity	NPC60211
0.8383	Intermediate Similarity	NPC109238
0.8383	Intermediate Similarity	NPC296540
0.8383	Intermediate Similarity	NPC309335
0.8382	Intermediate Similarity	NPC107244
0.8373	Intermediate Similarity	NPC472299
0.8364	Intermediate Similarity	NPC261484
0.8363	Intermediate Similarity	NPC51404
0.8354	Intermediate Similarity	NPC27220
0.8333	Intermediate Similarity	NPC108767
0.8333	Intermediate Similarity	NPC19948
0.8333	Intermediate Similarity	NPC246877
0.8324	Intermediate Similarity	NPC53917
0.8324	Intermediate Similarity	NPC224165
0.8323	Intermediate Similarity	NPC21046
0.8323	Intermediate Similarity	NPC65784
0.8323	Intermediate Similarity	NPC19747
0.8314	Intermediate Similarity	NPC247964
0.8313	Intermediate Similarity	NPC302258
0.8313	Intermediate Similarity	NPC62799
0.8303	Intermediate Similarity	NPC3273
0.8293	Intermediate Similarity	NPC10429
0.8284	Intermediate Similarity	NPC308156
0.8274	Intermediate Similarity	NPC264293
0.8274	Intermediate Similarity	NPC269117
0.8272	Intermediate Similarity	NPC95526
0.8266	Intermediate Similarity	NPC277510
0.8256	Intermediate Similarity	NPC190351
0.8246	Intermediate Similarity	NPC302392
0.8235	Intermediate Similarity	NPC41689
0.8232	Intermediate Similarity	NPC314020
0.8232	Intermediate Similarity	NPC75377
0.8232	Intermediate Similarity	NPC473732
0.8221	Intermediate Similarity	NPC474305
0.8217	Intermediate Similarity	NPC233707
0.8214	Intermediate Similarity	NPC472961
0.8214	Intermediate Similarity	NPC472962
0.8204	Intermediate Similarity	NPC82733
0.8204	Intermediate Similarity	NPC76458
0.8198	Intermediate Similarity	NPC473096
0.8198	Intermediate Similarity	NPC473095
0.8193	Intermediate Similarity	NPC250769
0.8193	Intermediate Similarity	NPC80489
0.8193	Intermediate Similarity	NPC295608
0.8193	Intermediate Similarity	NPC278010
0.8193	Intermediate Similarity	NPC268008
0.8187	Intermediate Similarity	NPC291742
0.8187	Intermediate Similarity	NPC255787
0.8182	Intermediate Similarity	NPC104682
0.8182	Intermediate Similarity	NPC131121
0.8182	Intermediate Similarity	NPC180388
0.8182	Intermediate Similarity	NPC475116
0.8182	Intermediate Similarity	NPC24232
0.8176	Intermediate Similarity	NPC272750
0.8176	Intermediate Similarity	NPC173729
0.8176	Intermediate Similarity	NPC223006
0.8176	Intermediate Similarity	NPC134047
0.8176	Intermediate Similarity	NPC65846
0.8171	Intermediate Similarity	NPC31132
0.8171	Intermediate Similarity	NPC144010
0.8171	Intermediate Similarity	NPC295914
0.8167	Intermediate Similarity	NPC295436
0.8166	Intermediate Similarity	NPC24761
0.8166	Intermediate Similarity	NPC99968
0.8161	Intermediate Similarity	NPC62640
0.8161	Intermediate Similarity	NPC233956
0.8161	Intermediate Similarity	NPC65885
0.816	Intermediate Similarity	NPC475848
0.816	Intermediate Similarity	NPC474306
0.8156	Intermediate Similarity	NPC240808
0.8155	Intermediate Similarity	NPC228501
0.815	Intermediate Similarity	NPC131866
0.815	Intermediate Similarity	NPC239440
0.815	Intermediate Similarity	NPC20543
0.8148	Intermediate Similarity	NPC471346
0.8148	Intermediate Similarity	NPC153620
0.8148	Intermediate Similarity	NPC24257
0.8146	Intermediate Similarity	NPC472662
0.8146	Intermediate Similarity	NPC472663
0.814	Intermediate Similarity	NPC473094
0.814	Intermediate Similarity	NPC472660
0.814	Intermediate Similarity	NPC44602
0.814	Intermediate Similarity	NPC45760
0.8133	Intermediate Similarity	NPC75310
0.8133	Intermediate Similarity	NPC131725
0.8133	Intermediate Similarity	NPC473664
0.8129	Intermediate Similarity	NPC25361
0.8129	Intermediate Similarity	NPC473753
0.8129	Intermediate Similarity	NPC473766
0.8121	Intermediate Similarity	NPC474414
0.8121	Intermediate Similarity	NPC118332
0.8121	Intermediate Similarity	NPC98028
0.8118	Intermediate Similarity	NPC144557
0.8111	Intermediate Similarity	NPC205721
0.811	Intermediate Similarity	NPC300983
0.811	Intermediate Similarity	NPC472298
0.8107	Intermediate Similarity	NPC298093
0.8107	Intermediate Similarity	NPC78944
0.8103	Intermediate Similarity	NPC475964
0.8098	Intermediate Similarity	NPC117463
0.8095	Intermediate Similarity	NPC476404
0.8095	Intermediate Similarity	NPC217602
0.8095	Intermediate Similarity	NPC294300
0.8095	Intermediate Similarity	NPC317900
0.8095	Intermediate Similarity	NPC123153
0.8095	Intermediate Similarity	NPC473368
0.8095	Intermediate Similarity	NPC473282
0.8095	Intermediate Similarity	NPC104380
0.8092	Intermediate Similarity	NPC49487
0.8092	Intermediate Similarity	NPC99613
0.809	Intermediate Similarity	NPC240508
0.809	Intermediate Similarity	NPC246153
0.809	Intermediate Similarity	NPC228209
0.8084	Intermediate Similarity	NPC180901
0.8084	Intermediate Similarity	NPC300757
0.8084	Intermediate Similarity	NPC471746
0.8081	Intermediate Similarity	NPC29160
0.8077	Intermediate Similarity	NPC324117
0.8072	Intermediate Similarity	NPC477960
0.8072	Intermediate Similarity	NPC477961
0.8072	Intermediate Similarity	NPC114880
0.8072	Intermediate Similarity	NPC477962
0.8072	Intermediate Similarity	NPC44606
0.807	Intermediate Similarity	NPC197168
0.8068	Intermediate Similarity	NPC8127
0.8068	Intermediate Similarity	NPC472661
0.8068	Intermediate Similarity	NPC49667
0.8061	Intermediate Similarity	NPC191104
0.8061	Intermediate Similarity	NPC474660
0.8059	Intermediate Similarity	NPC478134
0.8059	Intermediate Similarity	NPC469889
0.8059	Intermediate Similarity	NPC318081
0.8057	Intermediate Similarity	NPC72455
0.8057	Intermediate Similarity	NPC181523
0.8056	Intermediate Similarity	NPC174486
0.8049	Intermediate Similarity	NPC211625
0.8047	Intermediate Similarity	NPC287559
0.8047	Intermediate Similarity	NPC68619
0.8047	Intermediate Similarity	NPC325122
0.8046	Intermediate Similarity	NPC246716
0.8046	Intermediate Similarity	NPC1827
0.8046	Intermediate Similarity	NPC313717
0.8046	Intermediate Similarity	NPC10576
0.8046	Intermediate Similarity	NPC315306
0.8046	Intermediate Similarity	NPC476641
0.8046	Intermediate Similarity	NPC281835
0.8046	Intermediate Similarity	NPC17219
0.8037	Intermediate Similarity	NPC71821
0.8037	Intermediate Similarity	NPC473927
0.8036	Intermediate Similarity	NPC180924
0.8035	Intermediate Similarity	NPC95715
0.8035	Intermediate Similarity	NPC234331
0.8035	Intermediate Similarity	NPC272485
0.8035	Intermediate Similarity	NPC292788
0.8035	Intermediate Similarity	NPC150131
0.8034	Intermediate Similarity	NPC208069
0.8025	Intermediate Similarity	NPC213900
0.8025	Intermediate Similarity	NPC290038
0.8025	Intermediate Similarity	NPC195920
0.8025	Intermediate Similarity	NPC27106
0.8024	Intermediate Similarity	NPC290927
0.8023	Intermediate Similarity	NPC187923
0.8023	Intermediate Similarity	NPC23553
0.8023	Intermediate Similarity	NPC474301
0.8023	Intermediate Similarity	NPC314653
0.8023	Intermediate Similarity	NPC316262
0.8023	Intermediate Similarity	NPC77179
0.8022	Intermediate Similarity	NPC60848
0.8012	Intermediate Similarity	NPC61141
0.8012	Intermediate Similarity	NPC272722
0.8012	Intermediate Similarity	NPC475777
0.8012	Intermediate Similarity	NPC475144
0.8011	Intermediate Similarity	NPC287243
0.8011	Intermediate Similarity	NPC66804
0.8011	Intermediate Similarity	NPC139350

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC279768 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	344
0.1-0.2	958
0.2-0.3	1715
0.3-0.4	2691
0.4-0.5	2002
0.5-0.6	963
0.6-0.7	375
0.7-0.8	110
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8485	Intermediate Similarity	NPD919	Approved
0.8274	Intermediate Similarity	NPD1247	Approved
0.8107	Intermediate Similarity	NPD5494	Approved
0.7977	Intermediate Similarity	NPD7473	Discontinued
0.7965	Intermediate Similarity	NPD3926	Phase 2
0.7941	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7907	Intermediate Similarity	NPD6232	Discontinued
0.7879	Intermediate Similarity	NPD920	Approved
0.787	Intermediate Similarity	NPD3817	Phase 2
0.7824	Intermediate Similarity	NPD3882	Suspended
0.7784	Intermediate Similarity	NPD5844	Phase 1
0.7764	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7764	Intermediate Similarity	NPD1471	Phase 3
0.7758	Intermediate Similarity	NPD2532	Approved
0.7758	Intermediate Similarity	NPD2533	Approved
0.7758	Intermediate Similarity	NPD2534	Approved
0.7758	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7738	Intermediate Similarity	NPD6599	Discontinued
0.7735	Intermediate Similarity	NPD8434	Phase 2
0.7727	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7679	Intermediate Similarity	NPD3226	Approved
0.7654	Intermediate Similarity	NPD2346	Discontinued
0.7654	Intermediate Similarity	NPD6559	Discontinued
0.7636	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7602	Intermediate Similarity	NPD7819	Suspended
0.759	Intermediate Similarity	NPD6799	Approved
0.7572	Intermediate Similarity	NPD7075	Discontinued
0.7561	Intermediate Similarity	NPD1243	Approved
0.7554	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7544	Intermediate Similarity	NPD6801	Discontinued
0.75	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7442	Intermediate Similarity	NPD1934	Approved
0.743	Intermediate Similarity	NPD3818	Discontinued
0.7423	Intermediate Similarity	NPD2799	Discontinued
0.741	Intermediate Similarity	NPD4628	Phase 3
0.7382	Intermediate Similarity	NPD4107	Approved
0.738	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7345	Intermediate Similarity	NPD6959	Discontinued
0.7333	Intermediate Similarity	NPD2344	Approved
0.7322	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7318	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7318	Intermediate Similarity	NPD6166	Phase 2
0.7318	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7314	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD2801	Approved
0.7297	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD2796	Approved
0.7273	Intermediate Similarity	NPD3749	Approved
0.7263	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7257	Intermediate Similarity	NPD5402	Approved
0.7254	Intermediate Similarity	NPD4482	Phase 3
0.7251	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD37	Approved
0.7238	Intermediate Similarity	NPD3751	Discontinued
0.7235	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD4966	Approved
0.7216	Intermediate Similarity	NPD4967	Phase 2
0.7216	Intermediate Similarity	NPD4965	Approved
0.7207	Intermediate Similarity	NPD5711	Approved
0.7207	Intermediate Similarity	NPD5710	Approved
0.7207	Intermediate Similarity	NPD6808	Phase 2
0.72	Intermediate Similarity	NPD1465	Phase 2
0.7189	Intermediate Similarity	NPD8313	Approved
0.7189	Intermediate Similarity	NPD8312	Approved
0.7178	Intermediate Similarity	NPD2979	Phase 3
0.7174	Intermediate Similarity	NPD6765	Approved
0.7174	Intermediate Similarity	NPD6764	Approved
0.7169	Intermediate Similarity	NPD2438	Suspended
0.716	Intermediate Similarity	NPD2313	Discontinued
0.716	Intermediate Similarity	NPD2309	Approved
0.716	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD8285	Discontinued
0.7135	Intermediate Similarity	NPD6234	Discontinued
0.7135	Intermediate Similarity	NPD7808	Phase 3
0.7134	Intermediate Similarity	NPD6355	Discontinued
0.712	Intermediate Similarity	NPD6797	Phase 2
0.712	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD3787	Discontinued
0.7093	Intermediate Similarity	NPD1512	Approved
0.7086	Intermediate Similarity	NPD6386	Approved
0.7086	Intermediate Similarity	NPD6385	Approved
0.7086	Intermediate Similarity	NPD7411	Suspended
0.7083	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD7251	Discontinued
0.7076	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7074	Intermediate Similarity	NPD8150	Discontinued
0.7073	Intermediate Similarity	NPD4060	Phase 1
0.7069	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD2935	Discontinued
0.7065	Intermediate Similarity	NPD7074	Phase 3
0.7062	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD3887	Approved
0.7056	Intermediate Similarity	NPD7199	Phase 2
0.7056	Intermediate Similarity	NPD8127	Discontinued
0.7052	Intermediate Similarity	NPD5403	Approved
0.7049	Intermediate Similarity	NPD2163	Approved
0.7045	Intermediate Similarity	NPD6279	Approved
0.7045	Intermediate Similarity	NPD6280	Approved
0.7041	Intermediate Similarity	NPD2800	Approved
0.7035	Intermediate Similarity	NPD5401	Approved
0.703	Intermediate Similarity	NPD1933	Approved
0.703	Intermediate Similarity	NPD447	Suspended
0.7029	Intermediate Similarity	NPD4380	Phase 2
0.7025	Intermediate Similarity	NPD1281	Approved
0.7021	Intermediate Similarity	NPD6784	Approved
0.7021	Intermediate Similarity	NPD6785	Approved
0.7011	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD7054	Approved
0.7006	Intermediate Similarity	NPD3748	Approved
0.7005	Intermediate Similarity	NPD7435	Discontinued
0.6994	Remote Similarity	NPD6273	Approved
0.6977	Remote Similarity	NPD1511	Approved
0.6973	Remote Similarity	NPD7472	Approved
0.6971	Remote Similarity	NPD7458	Discontinued
0.6966	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD1551	Phase 2
0.6954	Remote Similarity	NPD3057	Approved
0.694	Remote Similarity	NPD2403	Approved
0.694	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD6832	Phase 2
0.6928	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD7768	Phase 2
0.6927	Remote Similarity	NPD5980	Discovery
0.6923	Remote Similarity	NPD7229	Phase 3
0.6923	Remote Similarity	NPD5762	Approved
0.6923	Remote Similarity	NPD5763	Approved
0.691	Remote Similarity	NPD5760	Phase 2
0.691	Remote Similarity	NPD5761	Phase 2
0.6901	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD7003	Approved
0.6901	Remote Similarity	NPD4110	Phase 3
0.6899	Remote Similarity	NPD17	Approved
0.6898	Remote Similarity	NPD7685	Pre-registration
0.6894	Remote Similarity	NPD1283	Approved
0.689	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD5242	Approved
0.6882	Remote Similarity	NPD1549	Phase 2
0.6872	Remote Similarity	NPD5353	Approved
0.6869	Remote Similarity	NPD2972	Approved
0.6869	Remote Similarity	NPD3533	Approved
0.6865	Remote Similarity	NPD7228	Approved
0.6865	Remote Similarity	NPD7177	Discontinued
0.6864	Remote Similarity	NPD2531	Phase 2
0.6853	Remote Similarity	NPD6776	Approved
0.6853	Remote Similarity	NPD6780	Approved
0.6853	Remote Similarity	NPD6782	Approved
0.6853	Remote Similarity	NPD6779	Approved
0.6853	Remote Similarity	NPD6778	Approved
0.6853	Remote Similarity	NPD6781	Approved
0.6853	Remote Similarity	NPD6777	Approved
0.6848	Remote Similarity	NPD6798	Discontinued
0.6842	Remote Similarity	NPD6674	Discontinued
0.6839	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD3146	Approved
0.6835	Remote Similarity	NPD1651	Approved
0.6835	Remote Similarity	NPD5691	Approved
0.6832	Remote Similarity	NPD8151	Discontinued
0.6825	Remote Similarity	NPD2971	Approved
0.6825	Remote Similarity	NPD2968	Approved
0.6824	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD2353	Approved
0.6824	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6805	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD3750	Approved
0.68	Remote Similarity	NPD5049	Phase 3
0.6798	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6798	Remote Similarity	NPD7874	Approved
0.679	Remote Similarity	NPD1876	Approved
0.6786	Remote Similarity	NPD1607	Approved
0.6784	Remote Similarity	NPD2897	Discontinued
0.6779	Remote Similarity	NPD4111	Phase 1
0.677	Remote Similarity	NPD1608	Approved
0.677	Remote Similarity	NPD3972	Approved
0.6765	Remote Similarity	NPD5406	Approved
0.6765	Remote Similarity	NPD5404	Approved
0.6765	Remote Similarity	NPD5405	Approved
0.6765	Remote Similarity	NPD5408	Approved
0.6763	Remote Similarity	NPD6190	Approved
0.6763	Remote Similarity	NPD8404	Phase 2
0.6755	Remote Similarity	NPD5953	Discontinued
0.6751	Remote Similarity	NPD4420	Approved
0.675	Remote Similarity	NPD7697	Approved
0.675	Remote Similarity	NPD7698	Approved
0.675	Remote Similarity	NPD7696	Phase 3
0.6747	Remote Similarity	NPD7985	Registered
0.672	Remote Similarity	NPD7240	Approved
0.6716	Remote Similarity	NPD7871	Phase 2
0.6716	Remote Similarity	NPD7870	Phase 2
0.6716	Remote Similarity	NPD8320	Phase 1
0.6716	Remote Similarity	NPD8319	Approved
0.6714	Remote Similarity	NPD7907	Approved
0.6708	Remote Similarity	NPD3705	Approved

Structure

CID279768 OpenBabel06191716082D 27 30 0 0 1 0 0 0 0 0999 V2000 2.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5902 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 5.8690 -0.0000 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 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 2 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 4.3301 -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 2.5981 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 -0.5000 0.0000 C 0 0 1 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 4.3301 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 2.5981 -3.5000 0.0000 C 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 1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 6 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 5 24 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 11 4 1 1 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 22 2 0 0 0 0 17 20 1 0 0 0 0 17 27 1 6 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 16 1 6 0 0 0 20 27 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	50899867
ChEMBL	CHEMBL1641932
ZINC

Physicochemical Properties

Molecular Weight:	370.14
ALogP:	1.2183
MLogP:	3.11
XLogP:	1.868
# Rotatable Bonds:	10
Polar Surface Area:	78.27
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	27

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