NPASS Natural Product

Natural Product: NPC169942

Natural Product ID:	NPC169942
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C27H32O6
Standard InCHIKey:	XKDGQMPLQPRTCS-HHPVDLARSA-N
Standard InCHI:	InChI=1S/C27H32O6/c1-24(2)22(28)10-11-25(3)21-14-18-20(33-26(21,4)12-13-27(24,25)30)15-19(32-23(18)29)16-6-8-17(31-5)9-7-16/h6-9,15,21,30H,10-14H2,1-5H3/t21-,25-,26-,27-/m1/s1
Canonical SMILES:	COc1ccc(cc1)c1cc2O[C@]3(C)CC[C@@]4([C@]([C@H]3Cc2c(=O)o1)(C)CCC(=O)C4(C)C)O
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
NPO31059	Penicillium	Genus	Aspergillaceae	Eukaryota				PMID[10724008]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	IC50	=	2500	nM	26159481

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 NPC169942 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	237
0.1-0.2	1081
0.2-0.3	1803
0.3-0.4	3333
0.4-0.5	6377
0.5-0.6	6427
0.6-0.7	5333
0.7-0.8	6188
0.8-0.85	105
0.85-0.9	3
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9178	High Similarity	NPC231668
0.9048	High Similarity	NPC119252
0.894	High Similarity	NPC268602
0.8733	High Similarity	NPC48671
0.8611	High Similarity	NPC265335
0.8493	Intermediate Similarity	NPC172311
0.8462	Intermediate Similarity	NPC213122
0.8446	Intermediate Similarity	NPC474599
0.8425	Intermediate Similarity	NPC79372
0.8411	Intermediate Similarity	NPC146388
0.8355	Intermediate Similarity	NPC146014
0.8323	Intermediate Similarity	NPC159692
0.8301	Intermediate Similarity	NPC140133
0.8301	Intermediate Similarity	NPC261659
0.8289	Intermediate Similarity	NPC473719
0.8288	Intermediate Similarity	NPC156888
0.8288	Intermediate Similarity	NPC470722
0.8288	Intermediate Similarity	NPC470721
0.8288	Intermediate Similarity	NPC6100
0.8276	Intermediate Similarity	NPC279463
0.8252	Intermediate Similarity	NPC258073
0.8243	Intermediate Similarity	NPC155552
0.8235	Intermediate Similarity	NPC212257
0.8224	Intermediate Similarity	NPC325032
0.8224	Intermediate Similarity	NPC477483
0.8219	Intermediate Similarity	NPC474610
0.8217	Intermediate Similarity	NPC474611
0.8205	Intermediate Similarity	NPC472807
0.82	Intermediate Similarity	NPC251372
0.8187	Intermediate Similarity	NPC469395
0.817	Intermediate Similarity	NPC279442
0.8163	Intermediate Similarity	NPC98804
0.816	Intermediate Similarity	NPC472803
0.8158	Intermediate Similarity	NPC286038
0.8153	Intermediate Similarity	NPC195954
0.8153	Intermediate Similarity	NPC192587
0.8153	Intermediate Similarity	NPC474360
0.8153	Intermediate Similarity	NPC7059
0.8151	Intermediate Similarity	NPC173569
0.8151	Intermediate Similarity	NPC477874
0.8146	Intermediate Similarity	NPC260152
0.8129	Intermediate Similarity	NPC124842
0.8129	Intermediate Similarity	NPC305965
0.8125	Intermediate Similarity	NPC473022
0.8121	Intermediate Similarity	NPC472801
0.8117	Intermediate Similarity	NPC327962
0.8117	Intermediate Similarity	NPC228842
0.8117	Intermediate Similarity	NPC469932
0.8108	Intermediate Similarity	NPC307883
0.8105	Intermediate Similarity	NPC66991
0.8105	Intermediate Similarity	NPC142863
0.8095	Intermediate Similarity	NPC249817
0.8089	Intermediate Similarity	NPC41880
0.8086	Intermediate Similarity	NPC296558
0.8085	Intermediate Similarity	NPC137416
0.8082	Intermediate Similarity	NPC27394
0.8075	Intermediate Similarity	NPC12461
0.8067	Intermediate Similarity	NPC263337
0.8065	Intermediate Similarity	NPC188403
0.8065	Intermediate Similarity	NPC158866
0.8056	Intermediate Similarity	NPC475102
0.8054	Intermediate Similarity	NPC76312
0.8052	Intermediate Similarity	NPC469933
0.8052	Intermediate Similarity	NPC474306
0.8052	Intermediate Similarity	NPC208303
0.8052	Intermediate Similarity	NPC161864
0.8052	Intermediate Similarity	NPC253591
0.8052	Intermediate Similarity	NPC475848
0.805	Intermediate Similarity	NPC470339
0.805	Intermediate Similarity	NPC8389
0.805	Intermediate Similarity	NPC287559
0.805	Intermediate Similarity	NPC90497
0.805	Intermediate Similarity	NPC472617
0.8049	Intermediate Similarity	NPC193698
0.8041	Intermediate Similarity	NPC22676
0.8041	Intermediate Similarity	NPC216940
0.8041	Intermediate Similarity	NPC198621
0.8041	Intermediate Similarity	NPC475482
0.8039	Intermediate Similarity	NPC25844
0.8038	Intermediate Similarity	NPC471968
0.8038	Intermediate Similarity	NPC4547
0.8038	Intermediate Similarity	NPC88007
0.8038	Intermediate Similarity	NPC194499
0.8037	Intermediate Similarity	NPC472622
0.8037	Intermediate Similarity	NPC76647
0.8027	Intermediate Similarity	NPC298900
0.8025	Intermediate Similarity	NPC62051
0.8025	Intermediate Similarity	NPC477691
0.8025	Intermediate Similarity	NPC329844
0.8014	Intermediate Similarity	NPC265413
0.8014	Intermediate Similarity	NPC10154
0.8013	Intermediate Similarity	NPC232021
0.8013	Intermediate Similarity	NPC470675
0.8013	Intermediate Similarity	NPC473131
0.8013	Intermediate Similarity	NPC294511
0.8013	Intermediate Similarity	NPC126534
0.8013	Intermediate Similarity	NPC121615
0.8013	Intermediate Similarity	NPC40118
0.8012	Intermediate Similarity	NPC206605
0.8012	Intermediate Similarity	NPC475106
0.8	Intermediate Similarity	NPC138149
0.8	Intermediate Similarity	NPC329933
0.8	Intermediate Similarity	NPC297212
0.8	Intermediate Similarity	NPC476280
0.8	Intermediate Similarity	NPC136649
0.8	Intermediate Similarity	NPC79571
0.8	Intermediate Similarity	NPC472055
0.8	Intermediate Similarity	NPC474305
0.8	Intermediate Similarity	NPC188649
0.8	Intermediate Similarity	NPC472618
0.7988	Intermediate Similarity	NPC286074
0.7988	Intermediate Similarity	NPC54903
0.7987	Intermediate Similarity	NPC125801
0.7987	Intermediate Similarity	NPC297886
0.7987	Intermediate Similarity	NPC234548
0.7987	Intermediate Similarity	NPC475104
0.7987	Intermediate Similarity	NPC470757
0.7987	Intermediate Similarity	NPC249942
0.7987	Intermediate Similarity	NPC1580
0.7987	Intermediate Similarity	NPC272196
0.7987	Intermediate Similarity	NPC248287
0.7975	Intermediate Similarity	NPC469394
0.7975	Intermediate Similarity	NPC30027
0.7975	Intermediate Similarity	NPC472621
0.7975	Intermediate Similarity	NPC200726
0.7975	Intermediate Similarity	NPC166054
0.7975	Intermediate Similarity	NPC104736
0.7975	Intermediate Similarity	NPC55662
0.7975	Intermediate Similarity	NPC125465
0.7974	Intermediate Similarity	NPC117716
0.7974	Intermediate Similarity	NPC470674
0.7974	Intermediate Similarity	NPC75295
0.7974	Intermediate Similarity	NPC470673
0.7973	Intermediate Similarity	NPC194847
0.7973	Intermediate Similarity	NPC21797
0.7963	Intermediate Similarity	NPC277618
0.7962	Intermediate Similarity	NPC175978
0.7962	Intermediate Similarity	NPC477690
0.7962	Intermediate Similarity	NPC45934
0.7961	Intermediate Similarity	NPC316691
0.7961	Intermediate Similarity	NPC25491
0.7961	Intermediate Similarity	NPC297600
0.7959	Intermediate Similarity	NPC194970
0.7952	Intermediate Similarity	NPC195972
0.7952	Intermediate Similarity	NPC124828
0.795	Intermediate Similarity	NPC61382
0.795	Intermediate Similarity	NPC288602
0.795	Intermediate Similarity	NPC472261
0.795	Intermediate Similarity	NPC88841
0.795	Intermediate Similarity	NPC103816
0.7949	Intermediate Similarity	NPC475311
0.7949	Intermediate Similarity	NPC471115
0.7949	Intermediate Similarity	NPC151973
0.7949	Intermediate Similarity	NPC118033
0.7949	Intermediate Similarity	NPC473680
0.7949	Intermediate Similarity	NPC475454
0.7949	Intermediate Similarity	NPC29777
0.7949	Intermediate Similarity	NPC473579
0.7947	Intermediate Similarity	NPC20631
0.7947	Intermediate Similarity	NPC93640
0.7947	Intermediate Similarity	NPC265178
0.7947	Intermediate Similarity	NPC121158
0.7937	Intermediate Similarity	NPC474373
0.7937	Intermediate Similarity	NPC46736
0.7937	Intermediate Similarity	NPC472299
0.7935	Intermediate Similarity	NPC306799
0.7935	Intermediate Similarity	NPC37139
0.7935	Intermediate Similarity	NPC211625
0.7935	Intermediate Similarity	NPC244407
0.7935	Intermediate Similarity	NPC101043
0.7933	Intermediate Similarity	NPC71903
0.7933	Intermediate Similarity	NPC475012
0.7933	Intermediate Similarity	NPC473988
0.7933	Intermediate Similarity	NPC191280
0.7927	Intermediate Similarity	NPC177362
0.7925	Intermediate Similarity	NPC276231
0.7925	Intermediate Similarity	NPC304692
0.7925	Intermediate Similarity	NPC469507
0.7925	Intermediate Similarity	NPC81405
0.7922	Intermediate Similarity	NPC470322
0.7922	Intermediate Similarity	NPC470676
0.7922	Intermediate Similarity	NPC57470
0.7922	Intermediate Similarity	NPC154217
0.7922	Intermediate Similarity	NPC163846
0.7922	Intermediate Similarity	NPC473135
0.7922	Intermediate Similarity	NPC225173
0.7922	Intermediate Similarity	NPC71821
0.7922	Intermediate Similarity	NPC473132
0.7922	Intermediate Similarity	NPC181388
0.7922	Intermediate Similarity	NPC58752
0.7919	Intermediate Similarity	NPC471152
0.7919	Intermediate Similarity	NPC306365
0.7914	Intermediate Similarity	NPC270312
0.7914	Intermediate Similarity	NPC156432
0.7911	Intermediate Similarity	NPC95842
0.7911	Intermediate Similarity	NPC72425
0.7911	Intermediate Similarity	NPC71061
0.7911	Intermediate Similarity	NPC303485
0.7911	Intermediate Similarity	NPC324447
0.7911	Intermediate Similarity	NPC178964

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC169942 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	267
0.1-0.2	862
0.2-0.3	1351
0.3-0.4	2291
0.4-0.5	2127
0.5-0.6	1471
0.6-0.7	600
0.7-0.8	191
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8	Intermediate Similarity	NPD7458	Discontinued
0.7947	Intermediate Similarity	NPD7003	Approved
0.7911	Intermediate Similarity	NPD7819	Suspended
0.7881	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7877	Intermediate Similarity	NPD8032	Phase 2
0.7829	Intermediate Similarity	NPD4628	Phase 3
0.7829	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD8166	Discontinued
0.7815	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.78	Intermediate Similarity	NPD6100	Approved
0.78	Intermediate Similarity	NPD6099	Approved
0.7771	Intermediate Similarity	NPD3226	Approved
0.7758	Intermediate Similarity	NPD7473	Discontinued
0.7746	Intermediate Similarity	NPD1608	Approved
0.7742	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD2799	Discontinued
0.773	Intermediate Similarity	NPD8127	Discontinued
0.7692	Intermediate Similarity	NPD6273	Approved
0.7687	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7687	Intermediate Similarity	NPD3268	Approved
0.7682	Intermediate Similarity	NPD2935	Discontinued
0.7673	Intermediate Similarity	NPD7411	Suspended
0.764	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7639	Intermediate Similarity	NPD1283	Approved
0.7632	Intermediate Similarity	NPD2346	Discontinued
0.7628	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD7095	Approved
0.7616	Intermediate Similarity	NPD7033	Discontinued
0.761	Intermediate Similarity	NPD6599	Discontinued
0.7597	Intermediate Similarity	NPD3750	Approved
0.7586	Intermediate Similarity	NPD2797	Approved
0.7578	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD6232	Discontinued
0.7568	Intermediate Similarity	NPD2313	Discontinued
0.7564	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.755	Intermediate Similarity	NPD7097	Phase 1
0.7535	Intermediate Similarity	NPD17	Approved
0.7534	Intermediate Similarity	NPD2798	Approved
0.7516	Intermediate Similarity	NPD2532	Approved
0.7516	Intermediate Similarity	NPD2534	Approved
0.7516	Intermediate Similarity	NPD2533	Approved
0.7515	Intermediate Similarity	NPD6959	Discontinued
0.7514	Intermediate Similarity	NPD8434	Phase 2
0.75	Intermediate Similarity	NPD1510	Phase 2
0.75	Intermediate Similarity	NPD3748	Approved
0.75	Intermediate Similarity	NPD3972	Approved
0.75	Intermediate Similarity	NPD4380	Phase 2
0.7485	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD7768	Phase 2
0.7467	Intermediate Similarity	NPD4140	Approved
0.7467	Intermediate Similarity	NPD2979	Phase 3
0.7466	Intermediate Similarity	NPD3267	Approved
0.7466	Intermediate Similarity	NPD3266	Approved
0.7456	Intermediate Similarity	NPD5844	Phase 1
0.7451	Intermediate Similarity	NPD2796	Approved
0.745	Intermediate Similarity	NPD3764	Approved
0.7443	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD7075	Discontinued
0.7439	Intermediate Similarity	NPD3749	Approved
0.7431	Intermediate Similarity	NPD1281	Approved
0.7429	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD3817	Phase 2
0.7417	Intermediate Similarity	NPD6355	Discontinued
0.7413	Intermediate Similarity	NPD4626	Approved
0.7413	Intermediate Similarity	NPD1778	Approved
0.74	Intermediate Similarity	NPD6663	Approved
0.7397	Intermediate Similarity	NPD3225	Approved
0.7391	Intermediate Similarity	NPD7028	Phase 2
0.7389	Intermediate Similarity	NPD7236	Approved
0.7368	Intermediate Similarity	NPD1607	Approved
0.7365	Intermediate Similarity	NPD5736	Approved
0.7365	Intermediate Similarity	NPD7229	Phase 3
0.7362	Intermediate Similarity	NPD2801	Approved
0.7362	Intermediate Similarity	NPD5760	Phase 2
0.7362	Intermediate Similarity	NPD5761	Phase 2
0.7362	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD1240	Approved
0.7343	Intermediate Similarity	NPD1651	Approved
0.7343	Intermediate Similarity	NPD5691	Approved
0.7342	Intermediate Similarity	NPD6799	Approved
0.7333	Intermediate Similarity	NPD6798	Discontinued
0.7303	Intermediate Similarity	NPD5124	Phase 1
0.7303	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD6801	Discontinued
0.7301	Intermediate Similarity	NPD37	Approved
0.7292	Intermediate Similarity	NPD3019	Approved
0.729	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD6233	Phase 2
0.7273	Intermediate Similarity	NPD4967	Phase 2
0.7273	Intermediate Similarity	NPD4966	Approved
0.7273	Intermediate Similarity	NPD4965	Approved
0.7262	Intermediate Similarity	NPD3787	Discontinued
0.7261	Intermediate Similarity	NPD4110	Phase 3
0.7261	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD8455	Phase 2
0.7255	Intermediate Similarity	NPD6651	Approved
0.7251	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD5494	Approved
0.7244	Intermediate Similarity	NPD1549	Phase 2
0.7241	Intermediate Similarity	NPD8312	Approved
0.7241	Intermediate Similarity	NPD8313	Approved
0.7233	Intermediate Similarity	NPD1511	Approved
0.7229	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD5585	Approved
0.7219	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD8150	Discontinued
0.7212	Intermediate Similarity	NPD5402	Approved
0.7197	Intermediate Similarity	NPD2800	Approved
0.7195	Intermediate Similarity	NPD1934	Approved
0.7193	Intermediate Similarity	NPD3751	Discontinued
0.7193	Intermediate Similarity	NPD7228	Approved
0.7186	Intermediate Similarity	NPD6234	Discontinued
0.7181	Intermediate Similarity	NPD4624	Approved
0.7176	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD6166	Phase 2
0.7172	Intermediate Similarity	NPD2932	Approved
0.7169	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD4308	Phase 3
0.716	Intermediate Similarity	NPD7239	Suspended
0.7153	Intermediate Similarity	NPD9545	Approved
0.7151	Intermediate Similarity	NPD7054	Approved
0.7143	Intermediate Similarity	NPD1512	Approved
0.7135	Intermediate Similarity	NPD7497	Discontinued
0.7125	Intermediate Similarity	NPD7390	Discontinued
0.7124	Intermediate Similarity	NPD4060	Phase 1
0.7123	Intermediate Similarity	NPD3496	Discontinued
0.7123	Intermediate Similarity	NPD3847	Discontinued
0.7123	Intermediate Similarity	NPD3026	Approved
0.7123	Intermediate Similarity	NPD3023	Approved
0.7115	Intermediate Similarity	NPD5404	Approved
0.7115	Intermediate Similarity	NPD5406	Approved
0.7115	Intermediate Similarity	NPD5405	Approved
0.7115	Intermediate Similarity	NPD4476	Approved
0.7115	Intermediate Similarity	NPD2531	Phase 2
0.7115	Intermediate Similarity	NPD5408	Approved
0.7115	Intermediate Similarity	NPD4477	Approved
0.7115	Intermediate Similarity	NPD2438	Suspended
0.711	Intermediate Similarity	NPD7074	Phase 3
0.711	Intermediate Similarity	NPD7472	Approved
0.7107	Intermediate Similarity	NPD6190	Approved
0.7105	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD3025	Approved
0.7103	Intermediate Similarity	NPD3024	Approved
0.7101	Intermediate Similarity	NPD7199	Phase 2
0.7099	Intermediate Similarity	NPD920	Approved
0.7099	Intermediate Similarity	NPD5403	Approved
0.7099	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD5327	Phase 3
0.7093	Intermediate Similarity	NPD7177	Discontinued
0.7092	Intermediate Similarity	NPD5535	Approved
0.7089	Intermediate Similarity	NPD1243	Approved
0.7086	Intermediate Similarity	NPD2614	Approved
0.7086	Intermediate Similarity	NPD4908	Phase 1
0.7086	Intermediate Similarity	NPD6832	Phase 2
0.7081	Intermediate Similarity	NPD5401	Approved
0.7078	Intermediate Similarity	NPD5735	Approved
0.7075	Intermediate Similarity	NPD1535	Discovery
0.7075	Intermediate Similarity	NPD1201	Approved
0.707	Intermediate Similarity	NPD2344	Approved
0.707	Intermediate Similarity	NPD5762	Approved
0.707	Intermediate Similarity	NPD6005	Phase 3
0.707	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD6002	Phase 3
0.707	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD6004	Phase 3
0.707	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD5763	Approved
0.7063	Intermediate Similarity	NPD6652	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD7315	Approved
0.7047	Intermediate Similarity	NPD1876	Approved
0.7047	Intermediate Similarity	NPD6696	Suspended
0.7044	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7043	Intermediate Similarity	NPD7435	Discontinued
0.7037	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD1894	Discontinued
0.7032	Intermediate Similarity	NPD6353	Approved
0.703	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD6764	Approved
0.7029	Intermediate Similarity	NPD7251	Discontinued
0.7029	Intermediate Similarity	NPD6765	Approved
0.7029	Intermediate Similarity	NPD7240	Approved
0.7027	Intermediate Similarity	NPD1481	Phase 2
0.702	Intermediate Similarity	NPD2861	Phase 2
0.7018	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD4307	Phase 2
0.7006	Intermediate Similarity	NPD1551	Phase 2
0.7	Intermediate Similarity	NPD1470	Approved
0.6994	Remote Similarity	NPD7799	Discontinued
0.6994	Remote Similarity	NPD7427	Discontinued
0.6993	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD7808	Phase 3
0.6989	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.698	Remote Similarity	NPD4359	Approved
0.6975	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6971	Remote Similarity	NPD6797	Phase 2

Structure

CID169942 OpenBabel06191715542D 33 37 0 0 1 0 0 0 0 0999 V2000 3.7229 -1.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 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 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 2.5981 -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 0.0000 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 0.0000 -2.0000 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 -5.1962 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 -2.5981 -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 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 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 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 O 0 0 0 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 3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 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 24 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 16 2 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 25 1 1 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 28 2 0 0 0 0 23 29 2 0 0 0 0 23 32 1 0 0 0 0 24 27 1 0 0 0 0 25 27 1 1 0 0 0 26 4 1 1 0 0 0 26 33 1 0 0 0 0 27 30 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10503812
ChEMBL	CHEMBL3632852
ZINC

Physicochemical Properties

Molecular Weight:	452.22
ALogP:	0.7767
MLogP:	3.77
XLogP:	3.782
# Rotatable Bonds:	8
Polar Surface Area:	82.06
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	33

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