NPASS Natural Product

Natural Product: NPC472639

Natural Product ID:	NPC472639
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C40H52O8
Standard InCHIKey:	QQXFQHBKNHOYQL-UISDQWEOSA-N
Standard InCHI:	InChI=1S/C40H52O8/c1-19(2)23-9-24-26-10-27-35(5,6)12-21(41)14-37(27,17-45-26)30(24)33-32(23)47-39-16-25(20(3)4)31(43)34(44)40(39,48-33)38-15-22(42)13-36(7,8)28(38)11-29(39)46-18-38/h9,16,19-22,26-29,41-42H,10-15,17-18H2,1-8H3/t21-,22-,26?,27-,28-,29?,37?,38?,39-,40+/m0/s1
Canonical SMILES:	O[C@H]1CC(C)(C)[C@H]2C3(C1)COC(C2)[C@]12[C@@]3(Oc3c(O2)c(cc2c3C34COC2C[C@H]4C(C[C@@H](C3)O)(C)C)C(C)C)C(=O)C(=O)C(=C1)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
NPO1371	Teucrium viscidum	Species	Lamiaceae	Eukaryota				PMID[25739048]

Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	3
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	10000	nM	15711537
NPT2	Others	Unspecified		IC50	>	1000000	nM	25871540
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	>	10000	nM	12161151
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	10000	nM	19585998
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	10000	nM	18710917
NPT2	Others	Unspecified		IC50	>	10000	nM	18710917

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 NPC472639 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	352
0.1-0.2	1198
0.2-0.3	2264
0.3-0.4	4484
0.4-0.5	6660
0.5-0.6	5238
0.6-0.7	5189
0.7-0.8	5291
0.8-0.85	210
0.85-0.9	2
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9876	High Similarity	NPC472638
0.8547	High Similarity	NPC265563
0.8547	High Similarity	NPC304125
0.8448	Intermediate Similarity	NPC469393
0.84	Intermediate Similarity	NPC294149
0.8382	Intermediate Similarity	NPC286074
0.8382	Intermediate Similarity	NPC54903
0.8372	Intermediate Similarity	NPC263212
0.8353	Intermediate Similarity	NPC474239
0.8343	Intermediate Similarity	NPC124828
0.8333	Intermediate Similarity	NPC313717
0.8333	Intermediate Similarity	NPC472803
0.8333	Intermediate Similarity	NPC315306
0.8333	Intermediate Similarity	NPC74559
0.8333	Intermediate Similarity	NPC103307
0.8324	Intermediate Similarity	NPC474024
0.8305	Intermediate Similarity	NPC470334
0.8286	Intermediate Similarity	NPC472620
0.8284	Intermediate Similarity	NPC268602
0.8276	Intermediate Similarity	NPC326877
0.8268	Intermediate Similarity	NPC150977
0.8266	Intermediate Similarity	NPC85047
0.8266	Intermediate Similarity	NPC17274
0.8266	Intermediate Similarity	NPC469394
0.8266	Intermediate Similarity	NPC120857
0.8256	Intermediate Similarity	NPC474240
0.8256	Intermediate Similarity	NPC25889
0.8249	Intermediate Similarity	NPC475054
0.8242	Intermediate Similarity	NPC314672
0.8239	Intermediate Similarity	NPC154986
0.8235	Intermediate Similarity	NPC472617
0.8218	Intermediate Similarity	NPC472622
0.8218	Intermediate Similarity	NPC150131
0.8212	Intermediate Similarity	NPC6709
0.8212	Intermediate Similarity	NPC208069
0.8208	Intermediate Similarity	NPC316262
0.8208	Intermediate Similarity	NPC475888
0.8208	Intermediate Similarity	NPC314653
0.8202	Intermediate Similarity	NPC47191
0.8198	Intermediate Similarity	NPC475144
0.8192	Intermediate Similarity	NPC146803
0.8187	Intermediate Similarity	NPC472618
0.8187	Intermediate Similarity	NPC205721
0.8182	Intermediate Similarity	NPC121333
0.8182	Intermediate Similarity	NPC118128
0.8182	Intermediate Similarity	NPC186847
0.8182	Intermediate Similarity	NPC477529
0.8182	Intermediate Similarity	NPC257667
0.8182	Intermediate Similarity	NPC472454
0.8182	Intermediate Similarity	NPC4200
0.8177	Intermediate Similarity	NPC112380
0.8171	Intermediate Similarity	NPC472619
0.8171	Intermediate Similarity	NPC20734
0.8161	Intermediate Similarity	NPC477517
0.8161	Intermediate Similarity	NPC471213
0.8161	Intermediate Similarity	NPC272502
0.8161	Intermediate Similarity	NPC472621
0.8156	Intermediate Similarity	NPC473729
0.8156	Intermediate Similarity	NPC244903
0.8156	Intermediate Similarity	NPC120102
0.8156	Intermediate Similarity	NPC185275
0.8156	Intermediate Similarity	NPC473607
0.8152	Intermediate Similarity	NPC314459
0.8152	Intermediate Similarity	NPC470199
0.815	Intermediate Similarity	NPC469395
0.8146	Intermediate Similarity	NPC98943
0.8146	Intermediate Similarity	NPC478050
0.814	Intermediate Similarity	NPC316457
0.8136	Intermediate Similarity	NPC475080
0.8136	Intermediate Similarity	NPC476311
0.8136	Intermediate Similarity	NPC470336
0.8136	Intermediate Similarity	NPC470335
0.8136	Intermediate Similarity	NPC199357
0.8128	Intermediate Similarity	NPC131405
0.8125	Intermediate Similarity	NPC193698
0.8114	Intermediate Similarity	NPC117854
0.8114	Intermediate Similarity	NPC477154
0.8114	Intermediate Similarity	NPC6588
0.8114	Intermediate Similarity	NPC8965
0.8114	Intermediate Similarity	NPC476306
0.8114	Intermediate Similarity	NPC218226
0.8103	Intermediate Similarity	NPC25361
0.8103	Intermediate Similarity	NPC62261
0.8103	Intermediate Similarity	NPC293319
0.8101	Intermediate Similarity	NPC246877
0.8101	Intermediate Similarity	NPC476199
0.8101	Intermediate Similarity	NPC476210
0.8101	Intermediate Similarity	NPC265380
0.8101	Intermediate Similarity	NPC478000
0.8101	Intermediate Similarity	NPC477682
0.8101	Intermediate Similarity	NPC477683
0.8095	Intermediate Similarity	NPC48671
0.8092	Intermediate Similarity	NPC52204
0.8092	Intermediate Similarity	NPC211107
0.809	Intermediate Similarity	NPC245975
0.8081	Intermediate Similarity	NPC299436
0.8081	Intermediate Similarity	NPC472961
0.8081	Intermediate Similarity	NPC472962
0.8079	Intermediate Similarity	NPC135334
0.8079	Intermediate Similarity	NPC469778
0.8079	Intermediate Similarity	NPC169018
0.8079	Intermediate Similarity	NPC295941
0.8079	Intermediate Similarity	NPC32723
0.8079	Intermediate Similarity	NPC100925
0.8079	Intermediate Similarity	NPC469774
0.8079	Intermediate Similarity	NPC469775
0.8079	Intermediate Similarity	NPC476159
0.8079	Intermediate Similarity	NPC469772
0.8079	Intermediate Similarity	NPC469777
0.8079	Intermediate Similarity	NPC469773
0.8079	Intermediate Similarity	NPC469776
0.8077	Intermediate Similarity	NPC197972
0.8077	Intermediate Similarity	NPC96194
0.8077	Intermediate Similarity	NPC299855
0.8068	Intermediate Similarity	NPC41598
0.8068	Intermediate Similarity	NPC300307
0.8068	Intermediate Similarity	NPC152477
0.8068	Intermediate Similarity	NPC242395
0.8068	Intermediate Similarity	NPC177480
0.8068	Intermediate Similarity	NPC216403
0.8068	Intermediate Similarity	NPC41494
0.8068	Intermediate Similarity	NPC217378
0.8068	Intermediate Similarity	NPC186100
0.8068	Intermediate Similarity	NPC188079
0.8066	Intermediate Similarity	NPC475148
0.8066	Intermediate Similarity	NPC313452
0.8066	Intermediate Similarity	NPC473883
0.8066	Intermediate Similarity	NPC475656
0.8066	Intermediate Similarity	NPC478001
0.8065	Intermediate Similarity	NPC470197
0.8065	Intermediate Similarity	NPC470196
0.8065	Intermediate Similarity	NPC282474
0.8065	Intermediate Similarity	NPC470198
0.8065	Intermediate Similarity	NPC470200
0.8065	Intermediate Similarity	NPC470194
0.8065	Intermediate Similarity	NPC470195
0.8065	Intermediate Similarity	NPC316274
0.8065	Intermediate Similarity	NPC470193
0.8059	Intermediate Similarity	NPC478159
0.8059	Intermediate Similarity	NPC478161
0.8057	Intermediate Similarity	NPC475109
0.8057	Intermediate Similarity	NPC178173
0.8057	Intermediate Similarity	NPC173292
0.8057	Intermediate Similarity	NPC120593
0.8057	Intermediate Similarity	NPC128293
0.8057	Intermediate Similarity	NPC472150
0.8057	Intermediate Similarity	NPC476255
0.8057	Intermediate Similarity	NPC43319
0.8056	Intermediate Similarity	NPC212290
0.8046	Intermediate Similarity	NPC173729
0.8046	Intermediate Similarity	NPC223006
0.8046	Intermediate Similarity	NPC134047
0.8046	Intermediate Similarity	NPC272750
0.8046	Intermediate Similarity	NPC197168
0.8046	Intermediate Similarity	NPC290160
0.8045	Intermediate Similarity	NPC289876
0.8045	Intermediate Similarity	NPC46958
0.8043	Intermediate Similarity	NPC71385
0.8043	Intermediate Similarity	NPC230670
0.8043	Intermediate Similarity	NPC201814
0.8035	Intermediate Similarity	NPC474351
0.8035	Intermediate Similarity	NPC471211
0.8035	Intermediate Similarity	NPC134783
0.8035	Intermediate Similarity	NPC475883
0.8035	Intermediate Similarity	NPC478134
0.8035	Intermediate Similarity	NPC165549
0.8035	Intermediate Similarity	NPC103816
0.8035	Intermediate Similarity	NPC61382
0.8035	Intermediate Similarity	NPC471212
0.8035	Intermediate Similarity	NPC474186
0.8034	Intermediate Similarity	NPC471969
0.8034	Intermediate Similarity	NPC476139
0.8034	Intermediate Similarity	NPC470942
0.8033	Intermediate Similarity	NPC189704
0.8024	Intermediate Similarity	NPC474556
0.8023	Intermediate Similarity	NPC473990
0.8023	Intermediate Similarity	NPC102277
0.8023	Intermediate Similarity	NPC279209
0.8023	Intermediate Similarity	NPC52598
0.8021	Intermediate Similarity	NPC3474
0.8011	Intermediate Similarity	NPC105414
0.8011	Intermediate Similarity	NPC225419
0.8011	Intermediate Similarity	NPC470341
0.8011	Intermediate Similarity	NPC470456
0.8011	Intermediate Similarity	NPC315221
0.8011	Intermediate Similarity	NPC472058
0.8011	Intermediate Similarity	NPC223413
0.8011	Intermediate Similarity	NPC193222
0.8011	Intermediate Similarity	NPC234497
0.8011	Intermediate Similarity	NPC260266
0.8011	Intermediate Similarity	NPC158761
0.8011	Intermediate Similarity	NPC314020
0.8011	Intermediate Similarity	NPC324522
0.8011	Intermediate Similarity	NPC469521
0.8	Intermediate Similarity	NPC21016
0.8	Intermediate Similarity	NPC7154
0.8	Intermediate Similarity	NPC48474
0.8	Intermediate Similarity	NPC470581
0.8	Intermediate Similarity	NPC72787
0.8	Intermediate Similarity	NPC36916

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472639 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	354
0.1-0.2	917
0.2-0.3	1768
0.3-0.4	2674
0.4-0.5	1891
0.5-0.6	1005
0.6-0.7	415
0.7-0.8	134
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
0.8	Intermediate Similarity	NPD6166	Phase 2
0.8	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7935	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD6959	Discontinued
0.7874	Intermediate Similarity	NPD5494	Approved
0.7865	Intermediate Similarity	NPD5844	Phase 1
0.7845	Intermediate Similarity	NPD8313	Approved
0.7845	Intermediate Similarity	NPD8312	Approved
0.7829	Intermediate Similarity	NPD8127	Discontinued
0.7826	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7809	Intermediate Similarity	NPD3751	Discontinued
0.779	Intermediate Similarity	NPD7808	Phase 3
0.7784	Intermediate Similarity	NPD3787	Discontinued
0.7778	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.776	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7753	Intermediate Similarity	NPD7473	Discontinued
0.7722	Intermediate Similarity	NPD7074	Phase 3
0.7688	Intermediate Similarity	NPD7819	Suspended
0.7667	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7637	Intermediate Similarity	NPD7251	Discontinued
0.7622	Intermediate Similarity	NPD8434	Phase 2
0.7622	Intermediate Similarity	NPD8150	Discontinued
0.7586	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD6232	Discontinued
0.7582	Intermediate Similarity	NPD6797	Phase 2
0.7569	Intermediate Similarity	NPD7054	Approved
0.7557	Intermediate Similarity	NPD7075	Discontinued
0.7545	Intermediate Similarity	NPD6674	Discontinued
0.7543	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7543	Intermediate Similarity	NPD3817	Phase 2
0.7529	Intermediate Similarity	NPD1934	Approved
0.7527	Intermediate Similarity	NPD7472	Approved
0.7526	Intermediate Similarity	NPD7696	Phase 3
0.7526	Intermediate Similarity	NPD7697	Approved
0.7526	Intermediate Similarity	NPD7698	Approved
0.7514	Intermediate Similarity	NPD7228	Approved
0.75	Intermediate Similarity	NPD3882	Suspended
0.75	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7487	Intermediate Similarity	NPD7870	Phase 2
0.7487	Intermediate Similarity	NPD7871	Phase 2
0.747	Intermediate Similarity	NPD6100	Approved
0.747	Intermediate Similarity	NPD6099	Approved
0.7436	Intermediate Similarity	NPD7435	Discontinued
0.7429	Intermediate Similarity	NPD37	Approved
0.7414	Intermediate Similarity	NPD6599	Discontinued
0.7414	Intermediate Similarity	NPD4380	Phase 2
0.7405	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7401	Intermediate Similarity	NPD4966	Approved
0.7401	Intermediate Similarity	NPD4965	Approved
0.7401	Intermediate Similarity	NPD4967	Phase 2
0.7398	Intermediate Similarity	NPD8319	Approved
0.7398	Intermediate Similarity	NPD8320	Phase 1
0.7396	Intermediate Similarity	NPD8166	Discontinued
0.7396	Intermediate Similarity	NPD2975	Approved
0.7396	Intermediate Similarity	NPD2974	Approved
0.7396	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD2973	Approved
0.7374	Intermediate Similarity	NPD7701	Phase 2
0.7371	Intermediate Similarity	NPD6778	Approved
0.7371	Intermediate Similarity	NPD6776	Approved
0.7371	Intermediate Similarity	NPD6781	Approved
0.7371	Intermediate Similarity	NPD6777	Approved
0.7371	Intermediate Similarity	NPD6782	Approved
0.7371	Intermediate Similarity	NPD6780	Approved
0.7371	Intermediate Similarity	NPD6779	Approved
0.7371	Intermediate Similarity	NPD4580	Approved
0.7358	Intermediate Similarity	NPD7700	Phase 2
0.7358	Intermediate Similarity	NPD7699	Phase 2
0.7356	Intermediate Similarity	NPD7458	Discontinued
0.7351	Intermediate Similarity	NPD7240	Approved
0.7348	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD8151	Discontinued
0.733	Intermediate Similarity	NPD6801	Discontinued
0.7322	Intermediate Similarity	NPD3818	Discontinued
0.73	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.73	Intermediate Similarity	NPD7874	Approved
0.7288	Intermediate Similarity	NPD8455	Phase 2
0.7288	Intermediate Similarity	NPD1465	Phase 2
0.7288	Intermediate Similarity	NPD2801	Approved
0.7264	Intermediate Similarity	NPD7801	Approved
0.7257	Intermediate Similarity	NPD3226	Approved
0.7251	Intermediate Similarity	NPD6190	Approved
0.7245	Intermediate Similarity	NPD2494	Approved
0.7245	Intermediate Similarity	NPD2493	Approved
0.7238	Intermediate Similarity	NPD7199	Phase 2
0.7225	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD4582	Approved
0.7222	Intermediate Similarity	NPD6234	Discontinued
0.7222	Intermediate Similarity	NPD4583	Approved
0.7219	Intermediate Similarity	NPD2346	Discontinued
0.7213	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD6534	Approved
0.7202	Intermediate Similarity	NPD6535	Approved
0.7193	Intermediate Similarity	NPD4628	Phase 3
0.7175	Intermediate Similarity	NPD7411	Suspended
0.7172	Intermediate Similarity	NPD4002	Approved
0.7172	Intermediate Similarity	NPD4004	Approved
0.7167	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7157	Intermediate Similarity	NPD3450	Approved
0.7157	Intermediate Similarity	NPD3452	Approved
0.7151	Intermediate Similarity	NPD5402	Approved
0.7143	Intermediate Similarity	NPD1247	Approved
0.7126	Intermediate Similarity	NPD2532	Approved
0.7126	Intermediate Similarity	NPD2534	Approved
0.7126	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD2533	Approved
0.7115	Intermediate Similarity	NPD7907	Approved
0.7094	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7094	Intermediate Similarity	NPD7783	Phase 2
0.7093	Intermediate Similarity	NPD7003	Approved
0.709	Intermediate Similarity	NPD2968	Approved
0.709	Intermediate Similarity	NPD2971	Approved
0.7086	Intermediate Similarity	NPD1512	Approved
0.7086	Intermediate Similarity	NPD6273	Approved
0.7074	Intermediate Similarity	NPD6559	Discontinued
0.7069	Intermediate Similarity	NPD7390	Discontinued
0.7069	Intermediate Similarity	NPD6799	Approved
0.7065	Intermediate Similarity	NPD3926	Phase 2
0.7062	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD2490	Approved
0.7047	Intermediate Similarity	NPD2488	Approved
0.7043	Intermediate Similarity	NPD7799	Discontinued
0.7041	Intermediate Similarity	NPD7097	Phase 1
0.7035	Intermediate Similarity	NPD6823	Phase 2
0.7035	Intermediate Similarity	NPD2800	Approved
0.7033	Intermediate Similarity	NPD919	Approved
0.7033	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7017	Intermediate Similarity	NPD7768	Phase 2
0.7	Intermediate Similarity	NPD5761	Phase 2
0.7	Intermediate Similarity	NPD3534	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD5760	Phase 2
0.6984	Remote Similarity	NPD7685	Pre-registration
0.6977	Remote Similarity	NPD1549	Phase 2
0.6971	Remote Similarity	NPD1511	Approved
0.697	Remote Similarity	NPD8285	Discontinued
0.6967	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD2796	Approved
0.695	Remote Similarity	NPD3057	Approved
0.6949	Remote Similarity	NPD5403	Approved
0.6938	Remote Similarity	NPD4665	Approved
0.6938	Remote Similarity	NPD4111	Phase 1
0.6936	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6932	Remote Similarity	NPD5401	Approved
0.6927	Remote Similarity	NPD7028	Phase 2
0.6923	Remote Similarity	NPD6355	Discontinued
0.6919	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD7229	Phase 3
0.6919	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD5762	Approved
0.6919	Remote Similarity	NPD5763	Approved
0.6914	Remote Similarity	NPD7236	Approved
0.691	Remote Similarity	NPD7239	Suspended
0.6897	Remote Similarity	NPD4110	Phase 3
0.6897	Remote Similarity	NPD7982	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6895	Remote Similarity	NPD8368	Discontinued
0.6886	Remote Similarity	NPD7095	Approved
0.6885	Remote Similarity	NPD3749	Approved
0.6882	Remote Similarity	NPD6651	Approved
0.6866	Remote Similarity	NPD2972	Approved
0.6866	Remote Similarity	NPD3533	Approved
0.6864	Remote Similarity	NPD4060	Phase 1
0.6845	Remote Similarity	NPD7985	Registered
0.6845	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD5676	Approved
0.6845	Remote Similarity	NPD6798	Discontinued
0.6821	Remote Similarity	NPD8435	Approved
0.6806	Remote Similarity	NPD6765	Approved
0.6806	Remote Similarity	NPD6764	Approved
0.6805	Remote Similarity	NPD8032	Phase 2
0.6802	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD2799	Discontinued
0.68	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.68	Remote Similarity	NPD3750	Approved
0.6788	Remote Similarity	NPD8407	Phase 2
0.6788	Remote Similarity	NPD8651	Approved
0.6784	Remote Similarity	NPD8485	Approved
0.6784	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD2424	Discontinued
0.678	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD4107	Approved
0.6765	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD3620	Phase 2
0.6765	Remote Similarity	NPD1613	Approved
0.6765	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.676	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6749	Remote Similarity	NPD7680	Approved
0.6746	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6738	Remote Similarity	NPD5711	Approved

Structure

NPC472639 OpenBabel07101718182D 48 56 0 0 1 0 0 0 0 0999 V2000 -0.8045 -4.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 -4.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 -3.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -1.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8919 2.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 3.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6827 -0.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 -1.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -1.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 2.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6801 0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6091 0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 1.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2556 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -3.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 -2.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6502 1.7272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4136 1.3935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6091 -1.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 -0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 -1.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4136 1.3935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4136 -0.4645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6091 -1.8580 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6091 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 -0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 -1.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 -0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 2.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 0.9290 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6091 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8045 -1.3935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8045 -0.4645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2013 2.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 2.3225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 0.4645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 0.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2556 -1.3425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8580 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 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 35 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 8 36 1 0 0 0 0 9 23 2 0 0 0 0 9 24 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 21 1 0 0 0 0 12 35 1 0 0 0 0 13 22 1 0 0 0 0 13 36 1 0 0 0 0 14 21 1 0 0 0 0 14 37 1 0 0 0 0 15 22 1 0 0 0 0 15 38 1 0 0 0 0 16 25 2 0 0 0 0 16 39 1 0 0 0 0 17 37 1 0 0 0 0 17 45 1 0 0 0 0 18 38 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 41 1 6 0 0 0 22 42 1 1 0 0 0 23 32 1 0 0 0 0 24 26 1 0 0 0 0 24 30 2 0 0 0 0 25 31 1 0 0 0 0 26 45 1 0 0 0 0 27 35 1 0 0 0 0 27 37 1 1 0 0 0 28 36 1 0 0 0 0 28 38 1 6 0 0 0 29 39 1 0 0 0 0 29 46 1 0 0 0 0 30 33 1 0 0 0 0 30 37 1 0 0 0 0 31 34 1 0 0 0 0 31 43 2 0 0 0 0 32 33 2 0 0 0 0 32 47 1 0 0 0 0 33 48 1 0 0 0 0 34 40 1 0 0 0 0 34 44 2 0 0 0 0 39 40 1 1 0 0 0 39 47 1 0 0 0 0 40 38 1 1 0 0 0 40 48 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3581363
ZINC

Physicochemical Properties

Molecular Weight:	660.37
ALogP:	0.193
MLogP:	4.98
XLogP:	5.373
# Rotatable Bonds:	12
Polar Surface Area:	111.52
# H-Bond Aceptor:	6
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	48

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