NPASS Natural Product

Natural Product: NPC131578

Natural Product ID:	NPC131578
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C33H38O6
Standard InCHIKey:	VZQQLPACAVHZQT-JTMUNMDNSA-N
Standard InCHI:	InChI=1S/C33H38O6/c1-17(2)9-10-21-27-20(12-13-30(5,6)37-27)25(34)24-26(35)22-15-19-16-23-31(7,8)39-32(29(19)36,14-11-18(3)4)33(22,23)38-28(21)24/h9,11-13,15,19,23,34H,10,14,16H2,1-8H3/t19-,23?,32+,33-/m0/s1
Canonical SMILES:	CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1O[C@@]13C(=C[C@H]4CC1C(O[C@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)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
NPO13310	Garcinia hanburyi	Species	Clusiaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
IC50	2
Others	2

Activity Type	# Activity
Cell Line	2
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	6	mm	27216998
NPT81	Cell Line	A549	Homo sapiens	IC50	=	1420	nM	27216998
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	810	nM	27216998

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 NPC131578 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	338
0.1-0.2	1259
0.2-0.3	2325
0.3-0.4	5273
0.4-0.5	7505
0.5-0.6	4125
0.6-0.7	4651
0.7-0.8	4531
0.8-0.85	811
0.85-0.9	38
0.9-0.95	19
0.95-1	14

Similarity Score	Similarity Level	Natural Product ID
0.9809	High Similarity	NPC223413
0.9805	High Similarity	NPC286422
0.9747	High Similarity	NPC75141
0.9747	High Similarity	NPC47634
0.9747	High Similarity	NPC55422
0.9625	High Similarity	NPC476159
0.9623	High Similarity	NPC476146
0.9623	High Similarity	NPC158329
0.9623	High Similarity	NPC40089
0.9565	High Similarity	NPC476229
0.9557	High Similarity	NPC189689
0.9554	High Similarity	NPC94796
0.95	High Similarity	NPC63514
0.95	High Similarity	NPC476216
0.9497	High Similarity	NPC476056
0.9497	High Similarity	NPC476255
0.9444	High Similarity	NPC476152
0.9441	High Similarity	NPC476196
0.9437	High Similarity	NPC193222
0.9427	High Similarity	NPC475107
0.9427	High Similarity	NPC43490
0.9379	High Similarity	NPC41598
0.9375	High Similarity	NPC62444
0.9351	High Similarity	NPC476162
0.9325	High Similarity	NPC476139
0.9264	High Similarity	NPC169018
0.925	High Similarity	NPC476931
0.9157	High Similarity	NPC476210
0.9157	High Similarity	NPC476199
0.9096	High Similarity	NPC98943
0.9091	High Similarity	NPC475080
0.9042	High Similarity	NPC233978
0.9036	High Similarity	NPC162248
0.8976	High Similarity	NPC476311
0.8922	High Similarity	NPC475398
0.8916	High Similarity	NPC118128
0.8909	High Similarity	NPC102810
0.8889	High Similarity	NPC476929
0.8876	High Similarity	NPC473607
0.8869	High Similarity	NPC227275
0.8834	High Similarity	NPC475106
0.882	High Similarity	NPC476930
0.8788	High Similarity	NPC475109
0.8765	High Similarity	NPC473729
0.8765	High Similarity	NPC125969
0.869	High Similarity	NPC477529
0.8659	High Similarity	NPC103816
0.8659	High Similarity	NPC61382
0.8642	High Similarity	NPC470352
0.8639	High Similarity	NPC469393
0.8639	High Similarity	NPC17105
0.8639	High Similarity	NPC474276
0.8639	High Similarity	NPC73899
0.8639	High Similarity	NPC147363
0.8598	High Similarity	NPC172687
0.8589	High Similarity	NPC201127
0.8571	High Similarity	NPC470353
0.8571	High Similarity	NPC286074
0.8571	High Similarity	NPC288534
0.8571	High Similarity	NPC54903
0.8563	High Similarity	NPC85047
0.8563	High Similarity	NPC17274
0.8563	High Similarity	NPC120857
0.8554	High Similarity	NPC469395
0.8544	High Similarity	NPC82534
0.8544	High Similarity	NPC329678
0.8537	High Similarity	NPC311574
0.8537	High Similarity	NPC264932
0.8528	High Similarity	NPC470354
0.8512	High Similarity	NPC292233
0.8503	High Similarity	NPC473908
0.8476	Intermediate Similarity	NPC210048
0.8476	Intermediate Similarity	NPC161650
0.8471	Intermediate Similarity	NPC204469
0.8466	Intermediate Similarity	NPC275575
0.8466	Intermediate Similarity	NPC476169
0.8462	Intermediate Similarity	NPC20734
0.8462	Intermediate Similarity	NPC469818
0.8457	Intermediate Similarity	NPC142527
0.8452	Intermediate Similarity	NPC469394
0.8428	Intermediate Similarity	NPC470676
0.8428	Intermediate Similarity	NPC473132
0.8428	Intermediate Similarity	NPC473135
0.8421	Intermediate Similarity	NPC470942
0.8418	Intermediate Similarity	NPC5990
0.8415	Intermediate Similarity	NPC192587
0.8415	Intermediate Similarity	NPC54830
0.8415	Intermediate Similarity	NPC56049
0.8412	Intermediate Similarity	NPC193698
0.8412	Intermediate Similarity	NPC101107
0.8412	Intermediate Similarity	NPC315306
0.8412	Intermediate Similarity	NPC313717
0.8405	Intermediate Similarity	NPC236756
0.8405	Intermediate Similarity	NPC311579
0.8405	Intermediate Similarity	NPC100134
0.8405	Intermediate Similarity	NPC209760
0.8402	Intermediate Similarity	NPC470377
0.8402	Intermediate Similarity	NPC478059
0.8402	Intermediate Similarity	NPC126204
0.8402	Intermediate Similarity	NPC478060
0.8402	Intermediate Similarity	NPC471975
0.8402	Intermediate Similarity	NPC470374
0.8395	Intermediate Similarity	NPC305965
0.8395	Intermediate Similarity	NPC81474
0.8393	Intermediate Similarity	NPC316262
0.8393	Intermediate Similarity	NPC314653
0.8385	Intermediate Similarity	NPC65775
0.8385	Intermediate Similarity	NPC10027
0.8383	Intermediate Similarity	NPC219861
0.8382	Intermediate Similarity	NPC5671
0.8373	Intermediate Similarity	NPC471973
0.8364	Intermediate Similarity	NPC474681
0.8364	Intermediate Similarity	NPC474637
0.8364	Intermediate Similarity	NPC218313
0.8354	Intermediate Similarity	NPC326193
0.8354	Intermediate Similarity	NPC321148
0.8354	Intermediate Similarity	NPC323884
0.8354	Intermediate Similarity	NPC321629
0.8354	Intermediate Similarity	NPC469934
0.8353	Intermediate Similarity	NPC475805
0.8344	Intermediate Similarity	NPC45934
0.8344	Intermediate Similarity	NPC477957
0.8344	Intermediate Similarity	NPC477272
0.8344	Intermediate Similarity	NPC210597
0.8333	Intermediate Similarity	NPC472581
0.8333	Intermediate Similarity	NPC476509
0.8333	Intermediate Similarity	NPC471115
0.8333	Intermediate Similarity	NPC159508
0.8333	Intermediate Similarity	NPC29777
0.8324	Intermediate Similarity	NPC469345
0.8323	Intermediate Similarity	NPC472346
0.8323	Intermediate Similarity	NPC296869
0.8323	Intermediate Similarity	NPC234644
0.8314	Intermediate Similarity	NPC154986
0.8313	Intermediate Similarity	NPC477955
0.8313	Intermediate Similarity	NPC474373
0.8313	Intermediate Similarity	NPC204879
0.8313	Intermediate Similarity	NPC220418
0.8303	Intermediate Similarity	NPC146636
0.8303	Intermediate Similarity	NPC6633
0.8303	Intermediate Similarity	NPC133970
0.8303	Intermediate Similarity	NPC5322
0.8303	Intermediate Similarity	NPC164427
0.8302	Intermediate Similarity	NPC38219
0.8302	Intermediate Similarity	NPC219915
0.8295	Intermediate Similarity	NPC476170
0.8294	Intermediate Similarity	NPC286230
0.8294	Intermediate Similarity	NPC253730
0.8294	Intermediate Similarity	NPC150131
0.8294	Intermediate Similarity	NPC476306
0.8293	Intermediate Similarity	NPC248793
0.8293	Intermediate Similarity	NPC180301
0.8293	Intermediate Similarity	NPC178964
0.8293	Intermediate Similarity	NPC95842
0.8293	Intermediate Similarity	NPC280530
0.8293	Intermediate Similarity	NPC189130
0.8293	Intermediate Similarity	NPC214632
0.8291	Intermediate Similarity	NPC111201
0.8291	Intermediate Similarity	NPC316911
0.8291	Intermediate Similarity	NPC316560
0.8284	Intermediate Similarity	NPC156432
0.8282	Intermediate Similarity	NPC471229
0.8282	Intermediate Similarity	NPC472580
0.8276	Intermediate Similarity	NPC221820
0.8274	Intermediate Similarity	NPC229632
0.8274	Intermediate Similarity	NPC329760
0.8274	Intermediate Similarity	NPC206605
0.8274	Intermediate Similarity	NPC474162
0.8274	Intermediate Similarity	NPC474150
0.8274	Intermediate Similarity	NPC472402
0.8272	Intermediate Similarity	NPC473978
0.8272	Intermediate Similarity	NPC269420
0.8266	Intermediate Similarity	NPC245975
0.8266	Intermediate Similarity	NPC86809
0.8266	Intermediate Similarity	NPC232412
0.8266	Intermediate Similarity	NPC294149
0.8266	Intermediate Similarity	NPC98667
0.8266	Intermediate Similarity	NPC289244
0.8263	Intermediate Similarity	NPC188433
0.8263	Intermediate Similarity	NPC313368
0.8263	Intermediate Similarity	NPC195136
0.8263	Intermediate Similarity	NPC121647
0.8263	Intermediate Similarity	NPC472618
0.8263	Intermediate Similarity	NPC243701
0.8261	Intermediate Similarity	NPC166757
0.8261	Intermediate Similarity	NPC14001
0.8258	Intermediate Similarity	NPC101752
0.8256	Intermediate Similarity	NPC472620
0.8253	Intermediate Similarity	NPC237418
0.8253	Intermediate Similarity	NPC273843
0.8253	Intermediate Similarity	NPC65504
0.8253	Intermediate Similarity	NPC281137
0.8253	Intermediate Similarity	NPC268360
0.8253	Intermediate Similarity	NPC136674
0.8253	Intermediate Similarity	NPC282390
0.825	Intermediate Similarity	NPC470674
0.825	Intermediate Similarity	NPC234629
0.825	Intermediate Similarity	NPC71184
0.825	Intermediate Similarity	NPC472446
0.825	Intermediate Similarity	NPC470673

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC131578 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	345
0.1-0.2	928
0.2-0.3	1737
0.3-0.4	2724
0.4-0.5	2030
0.5-0.6	940
0.6-0.7	335
0.7-0.8	114
0.8-0.85	8
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8242	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8165	Intermediate Similarity	NPD2800	Approved
0.8144	Intermediate Similarity	NPD7075	Discontinued
0.8137	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8137	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8084	Intermediate Similarity	NPD3882	Suspended
0.8072	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8035	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7964	Intermediate Similarity	NPD7819	Suspended
0.7941	Intermediate Similarity	NPD5494	Approved
0.7914	Intermediate Similarity	NPD2533	Approved
0.7914	Intermediate Similarity	NPD2534	Approved
0.7914	Intermediate Similarity	NPD2532	Approved
0.7892	Intermediate Similarity	NPD4380	Phase 2
0.7861	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7844	Intermediate Similarity	NPD7411	Suspended
0.7824	Intermediate Similarity	NPD3749	Approved
0.7798	Intermediate Similarity	NPD6801	Discontinued
0.7791	Intermediate Similarity	NPD1247	Approved
0.7759	Intermediate Similarity	NPD6166	Phase 2
0.7759	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7759	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7758	Intermediate Similarity	NPD1512	Approved
0.7753	Intermediate Similarity	NPD7808	Phase 3
0.7751	Intermediate Similarity	NPD2801	Approved
0.7714	Intermediate Similarity	NPD7473	Discontinued
0.7697	Intermediate Similarity	NPD7251	Discontinued
0.7692	Intermediate Similarity	NPD1934	Approved
0.7688	Intermediate Similarity	NPD6959	Discontinued
0.7679	Intermediate Similarity	NPD6599	Discontinued
0.7673	Intermediate Similarity	NPD6651	Approved
0.7669	Intermediate Similarity	NPD3750	Approved
0.7654	Intermediate Similarity	NPD1549	Phase 2
0.764	Intermediate Similarity	NPD6797	Phase 2
0.7636	Intermediate Similarity	NPD6799	Approved
0.7636	Intermediate Similarity	NPD1511	Approved
0.7616	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7609	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7602	Intermediate Similarity	NPD3817	Phase 2
0.7593	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7593	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD8434	Phase 2
0.7578	Intermediate Similarity	NPD1510	Phase 2
0.7572	Intermediate Similarity	NPD919	Approved
0.7571	Intermediate Similarity	NPD3818	Discontinued
0.7561	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD7768	Phase 2
0.7557	Intermediate Similarity	NPD2403	Approved
0.7546	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7543	Intermediate Similarity	NPD6232	Discontinued
0.7531	Intermediate Similarity	NPD6100	Approved
0.7531	Intermediate Similarity	NPD2796	Approved
0.7531	Intermediate Similarity	NPD6099	Approved
0.7528	Intermediate Similarity	NPD7054	Approved
0.7486	Intermediate Similarity	NPD7074	Phase 3
0.7486	Intermediate Similarity	NPD8150	Discontinued
0.7486	Intermediate Similarity	NPD7472	Approved
0.7471	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7459	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD1607	Approved
0.7443	Intermediate Similarity	NPD5710	Approved
0.7443	Intermediate Similarity	NPD5711	Approved
0.7438	Intermediate Similarity	NPD1240	Approved
0.743	Intermediate Similarity	NPD5844	Phase 1
0.7412	Intermediate Similarity	NPD3226	Approved
0.7403	Intermediate Similarity	NPD6559	Discontinued
0.7401	Intermediate Similarity	NPD3926	Phase 2
0.7399	Intermediate Similarity	NPD5402	Approved
0.7396	Intermediate Similarity	NPD5403	Approved
0.7394	Intermediate Similarity	NPD1243	Approved
0.7378	Intermediate Similarity	NPD1471	Phase 3
0.7374	Intermediate Similarity	NPD3751	Discontinued
0.7362	Intermediate Similarity	NPD3748	Approved
0.7356	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7348	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD920	Approved
0.7289	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD5401	Approved
0.7273	Intermediate Similarity	NPD2344	Approved
0.7273	Intermediate Similarity	NPD2346	Discontinued
0.7268	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD2799	Discontinued
0.7241	Intermediate Similarity	NPD1465	Phase 2
0.724	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7228	Intermediate Similarity	NPD8312	Approved
0.7228	Intermediate Similarity	NPD8313	Approved
0.7219	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD5124	Phase 1
0.7176	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7173	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD3787	Discontinued
0.7128	Intermediate Similarity	NPD7697	Approved
0.7128	Intermediate Similarity	NPD7696	Phase 3
0.7128	Intermediate Similarity	NPD7698	Approved
0.7128	Intermediate Similarity	NPD7435	Discontinued
0.7118	Intermediate Similarity	NPD7390	Discontinued
0.7101	Intermediate Similarity	NPD2309	Approved
0.7099	Intermediate Similarity	NPD2313	Discontinued
0.7092	Intermediate Similarity	NPD7870	Phase 2
0.7092	Intermediate Similarity	NPD7871	Phase 2
0.7062	Intermediate Similarity	NPD6780	Approved
0.7062	Intermediate Similarity	NPD6778	Approved
0.7062	Intermediate Similarity	NPD6781	Approved
0.7062	Intermediate Similarity	NPD6776	Approved
0.7062	Intermediate Similarity	NPD6777	Approved
0.7062	Intermediate Similarity	NPD6782	Approved
0.7062	Intermediate Similarity	NPD6779	Approved
0.7048	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD4287	Approved
0.7017	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD943	Approved
0.7011	Intermediate Similarity	NPD7458	Discontinued
0.7006	Intermediate Similarity	NPD1551	Phase 2
0.7006	Intermediate Similarity	NPD2935	Discontinued
0.7	Intermediate Similarity	NPD7874	Approved
0.7	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD3268	Approved
0.6994	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.699	Remote Similarity	NPD8366	Approved
0.699	Remote Similarity	NPD7907	Approved
0.6985	Remote Similarity	NPD7701	Phase 2
0.6981	Remote Similarity	NPD4749	Approved
0.6973	Remote Similarity	NPD5953	Discontinued
0.6965	Remote Similarity	NPD7801	Approved
0.6959	Remote Similarity	NPD7699	Phase 2
0.6959	Remote Similarity	NPD7700	Phase 2
0.6957	Remote Similarity	NPD7286	Phase 2
0.695	Remote Similarity	NPD8151	Discontinued
0.6949	Remote Similarity	NPD5761	Phase 2
0.6949	Remote Similarity	NPD5760	Phase 2
0.6941	Remote Similarity	NPD4628	Phase 3
0.6933	Remote Similarity	NPD4625	Phase 3
0.6923	Remote Similarity	NPD8285	Discontinued
0.6919	Remote Similarity	NPD8320	Phase 1
0.6919	Remote Similarity	NPD8319	Approved
0.6902	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6902	Remote Similarity	NPD7228	Approved
0.6897	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6891	Remote Similarity	NPD4360	Phase 2
0.6891	Remote Similarity	NPD4363	Phase 3
0.6891	Remote Similarity	NPD6534	Approved
0.6891	Remote Similarity	NPD6535	Approved
0.689	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.689	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD4908	Phase 1
0.6868	Remote Similarity	NPD7229	Phase 3
0.6867	Remote Similarity	NPD447	Suspended
0.686	Remote Similarity	NPD3300	Phase 2
0.6857	Remote Similarity	NPD8491	Approved
0.6856	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6856	Remote Similarity	NPD4361	Phase 2
0.6852	Remote Similarity	NPD2798	Approved
0.6825	Remote Similarity	NPD8469	Approved
0.6818	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD4288	Approved
0.6813	Remote Similarity	NPD7199	Phase 2
0.6812	Remote Similarity	NPD4111	Phase 1
0.6812	Remote Similarity	NPD4665	Approved
0.6805	Remote Similarity	NPD5404	Approved
0.6805	Remote Similarity	NPD5406	Approved
0.6805	Remote Similarity	NPD5408	Approved
0.6805	Remote Similarity	NPD5405	Approved
0.6798	Remote Similarity	NPD7783	Phase 2
0.6798	Remote Similarity	NPD37	Approved
0.6798	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD6234	Discontinued
0.6793	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD3764	Approved
0.6782	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.678	Remote Similarity	NPD6585	Discontinued
0.6778	Remote Similarity	NPD4966	Approved
0.6778	Remote Similarity	NPD4967	Phase 2
0.6778	Remote Similarity	NPD4965	Approved
0.6766	Remote Similarity	NPD7584	Approved
0.6766	Remote Similarity	NPD6355	Discontinued
0.6755	Remote Similarity	NPD6764	Approved
0.6755	Remote Similarity	NPD7685	Pre-registration
0.6755	Remote Similarity	NPD6765	Approved
0.6746	Remote Similarity	NPD4308	Phase 3
0.6744	Remote Similarity	NPD7003	Approved
0.6743	Remote Similarity	NPD5049	Phase 3
0.6734	Remote Similarity	NPD6823	Phase 2
0.6734	Remote Similarity	NPD3057	Approved
0.6708	Remote Similarity	NPD9717	Approved
0.6707	Remote Similarity	NPD4060	Phase 1
0.6687	Remote Similarity	NPD3266	Approved
0.6687	Remote Similarity	NPD1470	Approved
0.6687	Remote Similarity	NPD3267	Approved
0.6687	Remote Similarity	NPD1203	Approved
0.6687	Remote Similarity	NPD2797	Approved
0.6686	Remote Similarity	NPD2654	Approved
0.6667	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD230	Phase 1

Structure

CID131578 OpenBabel06191715492D 39 44 0 0 1 0 0 0 0 0999 V2000 -0.2519 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 -0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 -0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0802 -0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 -1.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6186 -1.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1743 -0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 1.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 0.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7959 -0.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 1.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 -1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 0.7046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6177 0.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5392 0.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 -0.1146 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5392 0.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 1.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6177 0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6315 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 -0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -0.1474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5392 0.3113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0784 2.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 0.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 0.0000 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 -0.9905 -0.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 30 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 30 1 0 0 0 0 14 32 1 0 0 0 0 15 22 2 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 19 15 1 1 0 0 0 19 29 1 0 0 0 0 20 25 2 0 0 0 0 20 27 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 23 31 1 0 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 34 1 0 0 0 0 26 35 2 0 0 0 0 27 37 1 0 0 0 0 28 38 1 0 0 0 0 29 32 1 0 0 0 0 29 36 2 0 0 0 0 30 37 1 0 0 0 0 31 39 1 0 0 0 0 32 33 1 1 0 0 0 32 39 1 0 0 0 0 33 22 1 1 0 0 0 33 38 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16078248
ChEMBL	CHEMBL3809306
ZINC

Physicochemical Properties

Molecular Weight:	530.27
ALogP:	3.0158
MLogP:	4.43
XLogP:	3.769
# Rotatable Bonds:	13
Polar Surface Area:	82.06
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	39

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