NPASS Natural Product

Natural Product: NPC119252

Natural Product ID:	NPC119252
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C29H36O8
Standard InCHIKey:	LHKWCVMCNOROFZ-MCPFUKIPSA-N
Standard InCHI:	InChI=1S/C29H36O8/c1-17(30)35-23-11-12-26(4)28(32,25(23,2)3)14-13-27(5)29(26,33)16-20-22(37-27)15-21(36-24(20)31)18-7-9-19(34-6)10-8-18/h7-10,15,23,32-33H,11-14,16H2,1-6H3/t23-,26+,27-,28-,29+/m1/s1
Canonical SMILES:	COc1ccc(cc1)c1cc2O[C@]3(C)CC[C@@]4([C@]([C@]3(Cc2c(=O)o1)O)(C)CC[C@H](C4(C)C)OC(=O)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	=	3500	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 NPC119252 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	244
0.1-0.2	969
0.2-0.3	1912
0.3-0.4	3371
0.4-0.5	6138
0.5-0.6	6199
0.6-0.7	4364
0.7-0.8	7355
0.8-0.85	330
0.85-0.9	4
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9324	High Similarity	NPC231668
0.9211	High Similarity	NPC268602
0.9048	High Similarity	NPC169942
0.8535	High Similarity	NPC195954
0.8535	High Similarity	NPC88007
0.8528	High Similarity	NPC472803
0.8516	High Similarity	NPC48671
0.8491	Intermediate Similarity	NPC68848
0.8476	Intermediate Similarity	NPC148185
0.8442	Intermediate Similarity	NPC146388
0.8428	Intermediate Similarity	NPC8389
0.8418	Intermediate Similarity	NPC194499
0.8387	Intermediate Similarity	NPC146014
0.8387	Intermediate Similarity	NPC327962
0.8375	Intermediate Similarity	NPC79571
0.8375	Intermediate Similarity	NPC188649
0.8375	Intermediate Similarity	NPC472055
0.8355	Intermediate Similarity	NPC25491
0.8354	Intermediate Similarity	NPC472807
0.8354	Intermediate Similarity	NPC266545
0.8354	Intermediate Similarity	NPC202428
0.8344	Intermediate Similarity	NPC200726
0.8344	Intermediate Similarity	NPC471823
0.8344	Intermediate Similarity	NPC469394
0.8344	Intermediate Similarity	NPC296558
0.8344	Intermediate Similarity	NPC291742
0.8333	Intermediate Similarity	NPC277618
0.8333	Intermediate Similarity	NPC161151
0.8333	Intermediate Similarity	NPC120012
0.8323	Intermediate Similarity	NPC88841
0.8323	Intermediate Similarity	NPC288602
0.8323	Intermediate Similarity	NPC285567
0.8323	Intermediate Similarity	NPC306799
0.8323	Intermediate Similarity	NPC101043
0.8313	Intermediate Similarity	NPC470339
0.8302	Intermediate Similarity	NPC470896
0.8302	Intermediate Similarity	NPC7059
0.8302	Intermediate Similarity	NPC473275
0.8293	Intermediate Similarity	NPC177362
0.8291	Intermediate Similarity	NPC62051
0.828	Intermediate Similarity	NPC124842
0.828	Intermediate Similarity	NPC473773
0.828	Intermediate Similarity	NPC475579
0.8278	Intermediate Similarity	NPC172311
0.8267	Intermediate Similarity	NPC171207
0.8267	Intermediate Similarity	NPC97667
0.8263	Intermediate Similarity	NPC294149
0.8258	Intermediate Similarity	NPC477483
0.8258	Intermediate Similarity	NPC325032
0.8247	Intermediate Similarity	NPC98356
0.8242	Intermediate Similarity	NPC217378
0.8239	Intermediate Similarity	NPC159692
0.8239	Intermediate Similarity	NPC41880
0.8235	Intermediate Similarity	NPC127857
0.8232	Intermediate Similarity	NPC472621
0.8232	Intermediate Similarity	NPC469396
0.8232	Intermediate Similarity	NPC469458
0.8232	Intermediate Similarity	NPC88176
0.8232	Intermediate Similarity	NPC149002
0.8228	Intermediate Similarity	NPC146277
0.8228	Intermediate Similarity	NPC19380
0.8224	Intermediate Similarity	NPC477894
0.8221	Intermediate Similarity	NPC308156
0.8221	Intermediate Similarity	NPC121995
0.8217	Intermediate Similarity	NPC118033
0.8217	Intermediate Similarity	NPC261659
0.8212	Intermediate Similarity	NPC118080
0.8212	Intermediate Similarity	NPC27377
0.8212	Intermediate Similarity	NPC472576
0.8212	Intermediate Similarity	NPC97947
0.8212	Intermediate Similarity	NPC41481
0.8212	Intermediate Similarity	NPC16912
0.8212	Intermediate Similarity	NPC291599
0.8212	Intermediate Similarity	NPC87448
0.821	Intermediate Similarity	NPC283209
0.821	Intermediate Similarity	NPC266365
0.8205	Intermediate Similarity	NPC473719
0.8204	Intermediate Similarity	NPC124828
0.8194	Intermediate Similarity	NPC250046
0.8194	Intermediate Similarity	NPC60509
0.8194	Intermediate Similarity	NPC81698
0.8194	Intermediate Similarity	NPC286038
0.8193	Intermediate Similarity	NPC313304
0.8188	Intermediate Similarity	NPC233350
0.8188	Intermediate Similarity	NPC70680
0.8188	Intermediate Similarity	NPC182217
0.8182	Intermediate Similarity	NPC472622
0.8176	Intermediate Similarity	NPC188217
0.8171	Intermediate Similarity	NPC270312
0.817	Intermediate Similarity	NPC57628
0.817	Intermediate Similarity	NPC472569
0.817	Intermediate Similarity	NPC163719
0.817	Intermediate Similarity	NPC241951
0.817	Intermediate Similarity	NPC70716
0.817	Intermediate Similarity	NPC95265
0.817	Intermediate Similarity	NPC125106
0.817	Intermediate Similarity	NPC470152
0.817	Intermediate Similarity	NPC472573
0.817	Intermediate Similarity	NPC472570
0.817	Intermediate Similarity	NPC25768
0.817	Intermediate Similarity	NPC476974
0.817	Intermediate Similarity	NPC11685
0.817	Intermediate Similarity	NPC95810
0.817	Intermediate Similarity	NPC475759
0.817	Intermediate Similarity	NPC188865
0.8165	Intermediate Similarity	NPC270268
0.8165	Intermediate Similarity	NPC121615
0.8165	Intermediate Similarity	NPC163883
0.8165	Intermediate Similarity	NPC26033
0.8165	Intermediate Similarity	NPC294511
0.8165	Intermediate Similarity	NPC228204
0.8165	Intermediate Similarity	NPC93498
0.8158	Intermediate Similarity	NPC304110
0.8158	Intermediate Similarity	NPC3218
0.8158	Intermediate Similarity	NPC155552
0.8158	Intermediate Similarity	NPC27518
0.8155	Intermediate Similarity	NPC469438
0.8155	Intermediate Similarity	NPC469354
0.8153	Intermediate Similarity	NPC472548
0.8153	Intermediate Similarity	NPC477905
0.8153	Intermediate Similarity	NPC228842
0.8153	Intermediate Similarity	NPC212257
0.8153	Intermediate Similarity	NPC474305
0.8148	Intermediate Similarity	NPC18986
0.8146	Intermediate Similarity	NPC24295
0.8146	Intermediate Similarity	NPC265335
0.8146	Intermediate Similarity	NPC90614
0.8146	Intermediate Similarity	NPC100913
0.8146	Intermediate Similarity	NPC283560
0.8146	Intermediate Similarity	NPC275592
0.8144	Intermediate Similarity	NPC472620
0.8144	Intermediate Similarity	NPC477617
0.8141	Intermediate Similarity	NPC112216
0.8141	Intermediate Similarity	NPC1580
0.8141	Intermediate Similarity	NPC161239
0.8141	Intermediate Similarity	NPC66991
0.8141	Intermediate Similarity	NPC165260
0.8141	Intermediate Similarity	NPC470757
0.8141	Intermediate Similarity	NPC198455
0.8141	Intermediate Similarity	NPC7095
0.8133	Intermediate Similarity	NPC294512
0.8133	Intermediate Similarity	NPC102810
0.8129	Intermediate Similarity	NPC281717
0.8125	Intermediate Similarity	NPC68727
0.8121	Intermediate Similarity	NPC469459
0.8121	Intermediate Similarity	NPC255787
0.8121	Intermediate Similarity	NPC68517
0.8121	Intermediate Similarity	NPC469419
0.8118	Intermediate Similarity	NPC93685
0.8118	Intermediate Similarity	NPC108191
0.8117	Intermediate Similarity	NPC474599
0.8117	Intermediate Similarity	NPC174982
0.8117	Intermediate Similarity	NPC471876
0.8117	Intermediate Similarity	NPC469349
0.8117	Intermediate Similarity	NPC177940
0.8117	Intermediate Similarity	NPC473088
0.8117	Intermediate Similarity	NPC29704
0.8117	Intermediate Similarity	NPC472575
0.8117	Intermediate Similarity	NPC472568
0.8117	Intermediate Similarity	NPC471104
0.8117	Intermediate Similarity	NPC470157
0.8117	Intermediate Similarity	NPC469615
0.8117	Intermediate Similarity	NPC472572
0.8117	Intermediate Similarity	NPC200471
0.8117	Intermediate Similarity	NPC70403
0.8117	Intermediate Similarity	NPC96903
0.8117	Intermediate Similarity	NPC470159
0.8117	Intermediate Similarity	NPC476973
0.8117	Intermediate Similarity	NPC472571
0.8117	Intermediate Similarity	NPC184817
0.8117	Intermediate Similarity	NPC158663
0.8117	Intermediate Similarity	NPC470130
0.8117	Intermediate Similarity	NPC171525
0.8113	Intermediate Similarity	NPC178574
0.8113	Intermediate Similarity	NPC205392
0.8113	Intermediate Similarity	NPC65591
0.8113	Intermediate Similarity	NPC105942
0.811	Intermediate Similarity	NPC100420
0.8105	Intermediate Similarity	NPC163087
0.8101	Intermediate Similarity	NPC473414
0.8101	Intermediate Similarity	NPC265395
0.8101	Intermediate Similarity	NPC472005
0.8101	Intermediate Similarity	NPC472030
0.8101	Intermediate Similarity	NPC473579
0.8101	Intermediate Similarity	NPC249471
0.8101	Intermediate Similarity	NPC158333
0.8101	Intermediate Similarity	NPC475454
0.8101	Intermediate Similarity	NPC242262
0.8101	Intermediate Similarity	NPC237549
0.8101	Intermediate Similarity	NPC256142
0.8101	Intermediate Similarity	NPC304876
0.8101	Intermediate Similarity	NPC257213
0.8101	Intermediate Similarity	NPC140133
0.8101	Intermediate Similarity	NPC473680
0.8101	Intermediate Similarity	NPC225854
0.8101	Intermediate Similarity	NPC1173
0.8101	Intermediate Similarity	NPC77719
0.8101	Intermediate Similarity	NPC475311
0.8101	Intermediate Similarity	NPC472022
0.8098	Intermediate Similarity	NPC124747

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC119252 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	277
0.1-0.2	776
0.2-0.3	1537
0.3-0.4	2403
0.4-0.5	2057
0.5-0.6	1314
0.6-0.7	603
0.7-0.8	192
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8118	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8105	Intermediate Similarity	NPD4628	Phase 3
0.7988	Intermediate Similarity	NPD8127	Discontinued
0.7963	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7935	Intermediate Similarity	NPD6190	Approved
0.7917	Intermediate Similarity	NPD5844	Phase 1
0.7888	Intermediate Similarity	NPD37	Approved
0.7866	Intermediate Similarity	NPD6234	Discontinued
0.7861	Intermediate Similarity	NPD8434	Phase 2
0.7857	Intermediate Similarity	NPD7228	Approved
0.7853	Intermediate Similarity	NPD4967	Phase 2
0.7853	Intermediate Similarity	NPD4966	Approved
0.7853	Intermediate Similarity	NPD4965	Approved
0.7831	Intermediate Similarity	NPD6232	Discontinued
0.7829	Intermediate Similarity	NPD7097	Phase 1
0.7812	Intermediate Similarity	NPD7458	Discontinued
0.7798	Intermediate Similarity	NPD7473	Discontinued
0.7784	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7764	Intermediate Similarity	NPD4380	Phase 2
0.7756	Intermediate Similarity	NPD8166	Discontinued
0.7733	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD7819	Suspended
0.773	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD8455	Phase 2
0.7697	Intermediate Similarity	NPD7075	Discontinued
0.7683	Intermediate Similarity	NPD3817	Phase 2
0.7682	Intermediate Similarity	NPD6233	Phase 2
0.7674	Intermediate Similarity	NPD7240	Approved
0.7673	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.767	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD7095	Approved
0.7654	Intermediate Similarity	NPD6599	Discontinued
0.7643	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD3787	Discontinued
0.7616	Intermediate Similarity	NPD6798	Discontinued
0.761	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD6355	Discontinued
0.758	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD5402	Approved
0.7561	Intermediate Similarity	NPD6801	Discontinued
0.756	Intermediate Similarity	NPD7199	Phase 2
0.7554	Intermediate Similarity	NPD7497	Discontinued
0.7544	Intermediate Similarity	NPD3751	Discontinued
0.7532	Intermediate Similarity	NPD7003	Approved
0.7529	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD6166	Phase 2
0.7516	Intermediate Similarity	NPD6273	Approved
0.7515	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD2801	Approved
0.7514	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6099	Approved
0.75	Intermediate Similarity	NPD7054	Approved
0.75	Intermediate Similarity	NPD7411	Suspended
0.75	Intermediate Similarity	NPD6100	Approved
0.75	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD7685	Pre-registration
0.7471	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7458	Intermediate Similarity	NPD8150	Discontinued
0.7457	Intermediate Similarity	NPD7074	Phase 3
0.7457	Intermediate Similarity	NPD7472	Approved
0.7456	Intermediate Similarity	NPD6959	Discontinued
0.7455	Intermediate Similarity	NPD1934	Approved
0.7453	Intermediate Similarity	NPD2533	Approved
0.7453	Intermediate Similarity	NPD2534	Approved
0.7453	Intermediate Similarity	NPD2532	Approved
0.7436	Intermediate Similarity	NPD7033	Discontinued
0.7429	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD3750	Approved
0.7421	Intermediate Similarity	NPD4110	Phase 3
0.7421	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD7229	Phase 3
0.741	Intermediate Similarity	NPD1465	Phase 2
0.7407	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD5494	Approved
0.7391	Intermediate Similarity	NPD6799	Approved
0.7389	Intermediate Similarity	NPD2438	Suspended
0.7386	Intermediate Similarity	NPD8313	Approved
0.7386	Intermediate Similarity	NPD8312	Approved
0.7378	Intermediate Similarity	NPD3226	Approved
0.7371	Intermediate Similarity	NPD7251	Discontinued
0.7366	Intermediate Similarity	NPD7435	Discontinued
0.7362	Intermediate Similarity	NPD5403	Approved
0.7362	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD5124	Phase 1
0.7346	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD5401	Approved
0.7341	Intermediate Similarity	NPD3818	Discontinued
0.7338	Intermediate Similarity	NPD8032	Phase 2
0.733	Intermediate Similarity	NPD7808	Phase 3
0.7326	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD3748	Approved
0.7321	Intermediate Similarity	NPD7768	Phase 2
0.7315	Intermediate Similarity	NPD1608	Approved
0.7314	Intermediate Similarity	NPD6797	Phase 2
0.729	Intermediate Similarity	NPD4140	Approved
0.7285	Intermediate Similarity	NPD2797	Approved
0.7278	Intermediate Similarity	NPD2935	Discontinued
0.7278	Intermediate Similarity	NPD2796	Approved
0.7273	Intermediate Similarity	NPD3268	Approved
0.7273	Intermediate Similarity	NPD3764	Approved
0.7244	Intermediate Similarity	NPD230	Phase 1
0.7233	Intermediate Similarity	NPD5763	Approved
0.7233	Intermediate Similarity	NPD5762	Approved
0.7233	Intermediate Similarity	NPD7266	Discontinued
0.723	Intermediate Similarity	NPD1778	Approved
0.7229	Intermediate Similarity	NPD7028	Phase 2
0.7226	Intermediate Similarity	NPD6663	Approved
0.7222	Intermediate Similarity	NPD7236	Approved
0.7219	Intermediate Similarity	NPD3225	Approved
0.7219	Intermediate Similarity	NPD1283	Approved
0.7215	Intermediate Similarity	NPD1510	Phase 2
0.7204	Intermediate Similarity	NPD6776	Approved
0.7204	Intermediate Similarity	NPD6781	Approved
0.7204	Intermediate Similarity	NPD6777	Approved
0.7204	Intermediate Similarity	NPD6782	Approved
0.7204	Intermediate Similarity	NPD6778	Approved
0.7204	Intermediate Similarity	NPD6779	Approved
0.7204	Intermediate Similarity	NPD6780	Approved
0.7202	Intermediate Similarity	NPD5760	Phase 2
0.7202	Intermediate Similarity	NPD5761	Phase 2
0.719	Intermediate Similarity	NPD5736	Approved
0.7188	Intermediate Similarity	NPD4534	Discontinued
0.7186	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD2979	Phase 3
0.7179	Intermediate Similarity	NPD4060	Phase 1
0.7178	Intermediate Similarity	NPD1511	Approved
0.7176	Intermediate Similarity	NPD3749	Approved
0.7169	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD5691	Approved
0.7143	Intermediate Similarity	NPD1652	Phase 2
0.7143	Intermediate Similarity	NPD6674	Discontinued
0.7135	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD7874	Approved
0.7134	Intermediate Similarity	NPD5735	Approved
0.7125	Intermediate Similarity	NPD2346	Discontinued
0.7125	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD7157	Approved
0.7118	Intermediate Similarity	NPD3882	Suspended
0.7115	Intermediate Similarity	NPD4062	Phase 3
0.7114	Intermediate Similarity	NPD4626	Approved
0.7114	Intermediate Similarity	NPD17	Approved
0.7108	Intermediate Similarity	NPD1653	Approved
0.7108	Intermediate Similarity	NPD7239	Suspended
0.7107	Intermediate Similarity	NPD2799	Discontinued
0.7105	Intermediate Similarity	NPD8651	Approved
0.7098	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7098	Intermediate Similarity	NPD7783	Phase 2
0.7097	Intermediate Similarity	NPD3027	Phase 3
0.7091	Intermediate Similarity	NPD1512	Approved
0.709	Intermediate Similarity	NPD7698	Approved
0.709	Intermediate Similarity	NPD7697	Approved
0.709	Intermediate Similarity	NPD7696	Phase 3
0.7086	Intermediate Similarity	NPD3972	Approved
0.7083	Intermediate Similarity	NPD6386	Approved
0.7083	Intermediate Similarity	NPD8151	Discontinued
0.7083	Intermediate Similarity	NPD6385	Approved
0.7083	Intermediate Similarity	NPD6677	Suspended
0.7081	Intermediate Similarity	NPD2424	Discontinued
0.7081	Intermediate Similarity	NPD1549	Phase 2
0.7079	Intermediate Similarity	NPD6559	Discontinued
0.7079	Intermediate Similarity	NPD8368	Discontinued
0.7059	Intermediate Similarity	NPD3267	Approved
0.7059	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD3266	Approved
0.7053	Intermediate Similarity	NPD7871	Phase 2
0.7053	Intermediate Similarity	NPD7870	Phase 2
0.7051	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD2313	Discontinued
0.7051	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7043	Intermediate Similarity	NPD2973	Approved
0.7043	Intermediate Similarity	NPD2975	Approved
0.7043	Intermediate Similarity	NPD2974	Approved
0.7037	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD6823	Phase 2
0.7032	Intermediate Similarity	NPD4908	Phase 1
0.7031	Intermediate Similarity	NPD7701	Phase 2
0.702	Intermediate Similarity	NPD1281	Approved
0.7019	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD6004	Phase 3
0.7019	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD6005	Phase 3
0.7019	Intermediate Similarity	NPD6002	Phase 3
0.7012	Intermediate Similarity	NPD6652	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD4198	Discontinued
0.7006	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7680	Approved
0.7	Intermediate Similarity	NPD4308	Phase 3
0.6995	Remote Similarity	NPD8360	Approved
0.6995	Remote Similarity	NPD8435	Approved
0.6995	Remote Similarity	NPD8361	Approved
0.6984	Remote Similarity	NPD2494	Approved
0.6984	Remote Similarity	NPD2493	Approved
0.6983	Remote Similarity	NPD6765	Approved

Structure

CID119252 OpenBabel06191715472D 37 41 0 0 1 0 0 0 0 0999 V2000 3.3816 -4.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3578 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8697 -1.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9178 2.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0724 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 -4.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0724 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 -2.9286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6908 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -1.9524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8454 -0.4881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5362 -1.4643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8454 -1.4643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0724 -4.8810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 -2.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 -0.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -2.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9178 1.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 -3.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 -1.4643 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 17 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 18 2 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 19 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 30 2 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 35 1 6 0 0 0 24 31 2 0 0 0 0 24 36 1 0 0 0 0 25 28 1 0 0 0 0 26 28 1 1 0 0 0 27 29 1 1 0 0 0 27 37 1 0 0 0 0 28 32 1 6 0 0 0 29 26 1 1 0 0 0 29 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11756147
ChEMBL	CHEMBL3632853
ZINC

Physicochemical Properties

Molecular Weight:	512.24
ALogP:	-0.1248
MLogP:	3.77
XLogP:	4.219
# Rotatable Bonds:	12
Polar Surface Area:	111.52
# H-Bond Aceptor:	7
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	37

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