NPASS Natural Product

Natural Product: NPC473428

Natural Product ID:	NPC473428
Common Name:	n.a.
IUPAC Name:
Synonyms:	3-O-Acetylprismatomerin
Molecular Formula:	C22H18O8
Standard InCHIKey:	TXIYCTDKGVURRS-BDRRLFJXSA-N
Standard InCHI:	InChI=1S/C22H18O8/c1-11(23)28-13-5-3-12(4-6-13)9-15-18-22(30-20(15)25)8-7-14-16(19(24)26-2)10-27-21(29-18)17(14)22/h3-10,14,17-18,21H,1-2H3/b15-9+/t14-,17-,18+,21-,22+/m1/s1
Canonical SMILES:	COC(=O)C1=CO[C@H]2[C@H]3[C@@H]1C=C[C@@]13OC(=O)/C(=C/c3ccc(cc3)OC(=O)C)/[C@@H]1O2
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
NPO6568	Prismatomeris tetrandra	Species	Rubiaceae	Eukaryota				PMID[17665951]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	3
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1460	Cell Line	L929	Mus musculus	IC50	=	410	nM	17438047
NPT660	Cell Line	SW480	Homo sapiens	IC50	=	84	nM	17438047
NPT81	Cell Line	A549	Homo sapiens	IC50	=	1600	nM	17438047
NPT2	Others	Unspecified		IC50	=	350	nM	17438047

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 NPC473428 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	272
0.1-0.2	1049
0.2-0.3	2164
0.3-0.4	4744
0.4-0.5	7243
0.5-0.6	4973
0.6-0.7	6142
0.7-0.8	4209
0.8-0.85	80
0.85-0.9	12
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9103	High Similarity	NPC210330
0.8954	High Similarity	NPC76211
0.8654	High Similarity	NPC43971
0.8654	High Similarity	NPC19554
0.8654	High Similarity	NPC74749
0.8649	High Similarity	NPC15743
0.8636	High Similarity	NPC254163
0.8627	High Similarity	NPC308555
0.8543	High Similarity	NPC243154
0.8533	High Similarity	NPC475539
0.8533	High Similarity	NPC474268
0.8533	High Similarity	NPC143246
0.8533	High Similarity	NPC119773
0.8471	Intermediate Similarity	NPC50430
0.8467	Intermediate Similarity	NPC475528
0.8446	Intermediate Similarity	NPC51681
0.8408	Intermediate Similarity	NPC286919
0.8408	Intermediate Similarity	NPC475663
0.8397	Intermediate Similarity	NPC186316
0.8377	Intermediate Similarity	NPC475379
0.8375	Intermediate Similarity	NPC91288
0.8367	Intermediate Similarity	NPC14022
0.8355	Intermediate Similarity	NPC24257
0.8355	Intermediate Similarity	NPC153620
0.8354	Intermediate Similarity	NPC469384
0.8302	Intermediate Similarity	NPC239818
0.8302	Intermediate Similarity	NPC218471
0.8278	Intermediate Similarity	NPC63304
0.8258	Intermediate Similarity	NPC474620
0.8243	Intermediate Similarity	NPC166184
0.8235	Intermediate Similarity	NPC473149
0.8228	Intermediate Similarity	NPC470625
0.8228	Intermediate Similarity	NPC478055
0.8212	Intermediate Similarity	NPC242756
0.8212	Intermediate Similarity	NPC152796
0.8212	Intermediate Similarity	NPC475213
0.821	Intermediate Similarity	NPC180586
0.8205	Intermediate Similarity	NPC470380
0.817	Intermediate Similarity	NPC193779
0.8163	Intermediate Similarity	NPC471029
0.8158	Intermediate Similarity	NPC475000
0.8148	Intermediate Similarity	NPC471286
0.8117	Intermediate Similarity	NPC469700
0.8113	Intermediate Similarity	NPC475378
0.811	Intermediate Similarity	NPC474948
0.811	Intermediate Similarity	NPC42230
0.8105	Intermediate Similarity	NPC76657
0.8105	Intermediate Similarity	NPC474158
0.8098	Intermediate Similarity	NPC475953
0.8092	Intermediate Similarity	NPC469367
0.8089	Intermediate Similarity	NPC56184
0.8089	Intermediate Similarity	NPC23253
0.8079	Intermediate Similarity	NPC80098
0.8077	Intermediate Similarity	NPC158635
0.8077	Intermediate Similarity	NPC117346
0.8077	Intermediate Similarity	NPC104172
0.8077	Intermediate Similarity	NPC240592
0.8077	Intermediate Similarity	NPC88886
0.8077	Intermediate Similarity	NPC229882
0.8054	Intermediate Similarity	NPC230968
0.8054	Intermediate Similarity	NPC102260
0.8052	Intermediate Similarity	NPC474044
0.8052	Intermediate Similarity	NPC473147
0.8052	Intermediate Similarity	NPC3982
0.8041	Intermediate Similarity	NPC34456
0.8041	Intermediate Similarity	NPC307412
0.8041	Intermediate Similarity	NPC311339
0.8041	Intermediate Similarity	NPC55149
0.8039	Intermediate Similarity	NPC202391
0.8039	Intermediate Similarity	NPC92693
0.8039	Intermediate Similarity	NPC218841
0.8039	Intermediate Similarity	NPC177644
0.8039	Intermediate Similarity	NPC296659
0.8039	Intermediate Similarity	NPC191158
0.8037	Intermediate Similarity	NPC120012
0.8026	Intermediate Similarity	NPC40237
0.8026	Intermediate Similarity	NPC210354
0.8026	Intermediate Similarity	NPC176586
0.8026	Intermediate Similarity	NPC307287
0.8026	Intermediate Similarity	NPC151423
0.8025	Intermediate Similarity	NPC474975
0.8025	Intermediate Similarity	NPC158546
0.8025	Intermediate Similarity	NPC289021
0.8025	Intermediate Similarity	NPC164082
0.8024	Intermediate Similarity	NPC474568
0.8013	Intermediate Similarity	NPC96599
0.8013	Intermediate Similarity	NPC477698
0.8012	Intermediate Similarity	NPC279732
0.8012	Intermediate Similarity	NPC43761
0.8	Intermediate Similarity	NPC296377
0.8	Intermediate Similarity	NPC261484
0.8	Intermediate Similarity	NPC25496
0.8	Intermediate Similarity	NPC17521
0.7988	Intermediate Similarity	NPC294722
0.7988	Intermediate Similarity	NPC474647
0.7987	Intermediate Similarity	NPC478232
0.7987	Intermediate Similarity	NPC178195
0.7987	Intermediate Similarity	NPC348849
0.7987	Intermediate Similarity	NPC184702
0.7974	Intermediate Similarity	NPC474288
0.7973	Intermediate Similarity	NPC205915
0.7973	Intermediate Similarity	NPC7526
0.7973	Intermediate Similarity	NPC222036
0.7962	Intermediate Similarity	NPC227980
0.7961	Intermediate Similarity	NPC79908
0.795	Intermediate Similarity	NPC40920
0.795	Intermediate Similarity	NPC223335
0.7949	Intermediate Similarity	NPC169510
0.7947	Intermediate Similarity	NPC31745
0.7947	Intermediate Similarity	NPC220936
0.7935	Intermediate Similarity	NPC294365
0.7935	Intermediate Similarity	NPC291153
0.7935	Intermediate Similarity	NPC171656
0.7935	Intermediate Similarity	NPC212808
0.7933	Intermediate Similarity	NPC55615
0.7933	Intermediate Similarity	NPC283019
0.7933	Intermediate Similarity	NPC160727
0.7933	Intermediate Similarity	NPC209229
0.7933	Intermediate Similarity	NPC128529
0.7933	Intermediate Similarity	NPC294470
0.7933	Intermediate Similarity	NPC177281
0.7933	Intermediate Similarity	NPC476455
0.7933	Intermediate Similarity	NPC471630
0.7933	Intermediate Similarity	NPC149320
0.7933	Intermediate Similarity	NPC283331
0.7929	Intermediate Similarity	NPC325176
0.7925	Intermediate Similarity	NPC183536
0.7925	Intermediate Similarity	NPC115466
0.7925	Intermediate Similarity	NPC245615
0.7925	Intermediate Similarity	NPC137813
0.7925	Intermediate Similarity	NPC61604
0.7925	Intermediate Similarity	NPC299706
0.7925	Intermediate Similarity	NPC475116
0.7925	Intermediate Similarity	NPC34965
0.7922	Intermediate Similarity	NPC77922
0.7922	Intermediate Similarity	NPC473281
0.7919	Intermediate Similarity	NPC19890
0.7919	Intermediate Similarity	NPC110958
0.7914	Intermediate Similarity	NPC239890
0.7914	Intermediate Similarity	NPC209411
0.7908	Intermediate Similarity	NPC470856
0.7905	Intermediate Similarity	NPC14248
0.7905	Intermediate Similarity	NPC269421
0.7901	Intermediate Similarity	NPC469654
0.7901	Intermediate Similarity	NPC179914
0.7901	Intermediate Similarity	NPC470607
0.7895	Intermediate Similarity	NPC282973
0.7888	Intermediate Similarity	NPC45165
0.7888	Intermediate Similarity	NPC163635
0.7881	Intermediate Similarity	NPC14697
0.7881	Intermediate Similarity	NPC471068
0.7881	Intermediate Similarity	NPC471069
0.7879	Intermediate Similarity	NPC475979
0.7875	Intermediate Similarity	NPC476364
0.7875	Intermediate Similarity	NPC273578
0.7875	Intermediate Similarity	NPC136757
0.7871	Intermediate Similarity	NPC85624
0.7871	Intermediate Similarity	NPC223185
0.787	Intermediate Similarity	NPC107739
0.7867	Intermediate Similarity	NPC472424
0.7867	Intermediate Similarity	NPC86892
0.7867	Intermediate Similarity	NPC471909
0.7867	Intermediate Similarity	NPC471625
0.7867	Intermediate Similarity	NPC281241
0.7866	Intermediate Similarity	NPC93215
0.7866	Intermediate Similarity	NPC76687
0.7866	Intermediate Similarity	NPC326278
0.7866	Intermediate Similarity	NPC61141
0.7862	Intermediate Similarity	NPC473732
0.7862	Intermediate Similarity	NPC203664
0.7862	Intermediate Similarity	NPC36130
0.7862	Intermediate Similarity	NPC477699
0.7862	Intermediate Similarity	NPC134905
0.7862	Intermediate Similarity	NPC190217
0.7857	Intermediate Similarity	NPC271755
0.7857	Intermediate Similarity	NPC222665
0.7857	Intermediate Similarity	NPC110305
0.7857	Intermediate Similarity	NPC186296
0.7857	Intermediate Similarity	NPC149502
0.7857	Intermediate Similarity	NPC254071
0.7857	Intermediate Similarity	NPC297985
0.7853	Intermediate Similarity	NPC474936
0.7853	Intermediate Similarity	NPC139876
0.7853	Intermediate Similarity	NPC44507
0.7848	Intermediate Similarity	NPC475170
0.7848	Intermediate Similarity	NPC164299
0.7848	Intermediate Similarity	NPC107197
0.7843	Intermediate Similarity	NPC215512
0.7843	Intermediate Similarity	NPC137501
0.7843	Intermediate Similarity	NPC159387
0.7843	Intermediate Similarity	NPC7518
0.7843	Intermediate Similarity	NPC476442
0.7843	Intermediate Similarity	NPC154262
0.7843	Intermediate Similarity	NPC472515
0.784	Intermediate Similarity	NPC470606
0.784	Intermediate Similarity	NPC76458
0.784	Intermediate Similarity	NPC82733
0.784	Intermediate Similarity	NPC226759
0.784	Intermediate Similarity	NPC43638
0.784	Intermediate Similarity	NPC117478

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473428 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	275
0.1-0.2	792
0.2-0.3	1606
0.3-0.4	2591
0.4-0.5	2094
0.5-0.6	1273
0.6-0.7	427
0.7-0.8	103
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.773	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7679	Intermediate Similarity	NPD3818	Discontinued
0.7677	Intermediate Similarity	NPD4628	Phase 3
0.7643	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD920	Approved
0.7561	Intermediate Similarity	NPD4965	Approved
0.7561	Intermediate Similarity	NPD4967	Phase 2
0.7561	Intermediate Similarity	NPD4966	Approved
0.7532	Intermediate Similarity	NPD2796	Approved
0.7485	Intermediate Similarity	NPD7199	Phase 2
0.7484	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD6234	Discontinued
0.7468	Intermediate Similarity	NPD7033	Discontinued
0.7429	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD5494	Approved
0.7421	Intermediate Similarity	NPD6799	Approved
0.74	Intermediate Similarity	NPD6832	Phase 2
0.7399	Intermediate Similarity	NPD7685	Pre-registration
0.7396	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD1243	Approved
0.7386	Intermediate Similarity	NPD6355	Discontinued
0.7379	Intermediate Similarity	NPD17	Approved
0.7378	Intermediate Similarity	NPD37	Approved
0.7378	Intermediate Similarity	NPD6801	Discontinued
0.7362	Intermediate Similarity	NPD6599	Discontinued
0.7358	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD8455	Phase 2
0.7326	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD3266	Approved
0.7315	Intermediate Similarity	NPD3267	Approved
0.7305	Intermediate Similarity	NPD7075	Discontinued
0.7303	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD6559	Discontinued
0.729	Intermediate Similarity	NPD7097	Phase 1
0.7289	Intermediate Similarity	NPD3817	Phase 2
0.7267	Intermediate Similarity	NPD7228	Approved
0.7262	Intermediate Similarity	NPD919	Approved
0.7261	Intermediate Similarity	NPD6004	Phase 3
0.7261	Intermediate Similarity	NPD6005	Phase 3
0.7261	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD6002	Phase 3
0.7257	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD2799	Discontinued
0.723	Intermediate Similarity	NPD1608	Approved
0.7229	Intermediate Similarity	NPD7819	Suspended
0.7225	Intermediate Similarity	NPD7054	Approved
0.72	Intermediate Similarity	NPD2797	Approved
0.719	Intermediate Similarity	NPD3268	Approved
0.7188	Intermediate Similarity	NPD3887	Approved
0.7184	Intermediate Similarity	NPD7472	Approved
0.7184	Intermediate Similarity	NPD7074	Phase 3
0.717	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD3705	Approved
0.7161	Intermediate Similarity	NPD1933	Approved
0.7152	Intermediate Similarity	NPD4380	Phase 2
0.7152	Intermediate Similarity	NPD5647	Approved
0.7143	Intermediate Similarity	NPD6233	Phase 2
0.7143	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6797	Phase 2
0.7134	Intermediate Similarity	NPD1653	Approved
0.7134	Intermediate Similarity	NPD3748	Approved
0.7133	Intermediate Similarity	NPD1241	Discontinued
0.7125	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7119	Intermediate Similarity	NPD8313	Approved
0.7119	Intermediate Similarity	NPD8312	Approved
0.7117	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD7411	Suspended
0.7107	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD7251	Discontinued
0.7102	Intermediate Similarity	NPD7240	Approved
0.7101	Intermediate Similarity	NPD3749	Approved
0.7095	Intermediate Similarity	NPD8434	Phase 2
0.7091	Intermediate Similarity	NPD7458	Discontinued
0.7089	Intermediate Similarity	NPD2438	Suspended
0.7083	Intermediate Similarity	NPD5402	Approved
0.7078	Intermediate Similarity	NPD6798	Discontinued
0.7078	Intermediate Similarity	NPD1296	Phase 2
0.7076	Intermediate Similarity	NPD8127	Discontinued
0.7073	Intermediate Similarity	NPD5403	Approved
0.7071	Intermediate Similarity	NPD1358	Approved
0.7062	Intermediate Similarity	NPD7808	Phase 3
0.7059	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD5401	Approved
0.7055	Intermediate Similarity	NPD2532	Approved
0.7055	Intermediate Similarity	NPD2534	Approved
0.7055	Intermediate Similarity	NPD2533	Approved
0.7055	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD3882	Suspended
0.7039	Intermediate Similarity	NPD1019	Discontinued
0.7039	Intermediate Similarity	NPD2798	Approved
0.7037	Intermediate Similarity	NPD6652	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD7296	Approved
0.7033	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD4110	Phase 3
0.7	Intermediate Similarity	NPD1549	Phase 2
0.7	Intermediate Similarity	NPD2424	Discontinued
0.7	Intermediate Similarity	NPD3134	Approved
0.6994	Remote Similarity	NPD3926	Phase 2
0.6988	Remote Similarity	NPD3226	Approved
0.6987	Remote Similarity	NPD4307	Phase 2
0.6982	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD1247	Approved
0.6975	Remote Similarity	NPD6190	Approved
0.6971	Remote Similarity	NPD3751	Discontinued
0.6971	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD2313	Discontinued
0.6968	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD3764	Approved
0.6964	Remote Similarity	NPD1934	Approved
0.6959	Remote Similarity	NPD5585	Approved
0.6951	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD5535	Approved
0.6943	Remote Similarity	NPD5124	Phase 1
0.6943	Remote Similarity	NPD447	Suspended
0.6943	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD7266	Discontinued
0.6937	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD2344	Approved
0.6937	Remote Similarity	NPD2353	Approved
0.6937	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD6808	Phase 2
0.6936	Remote Similarity	NPD3787	Discontinued
0.6936	Remote Similarity	NPD7315	Approved
0.6933	Remote Similarity	NPD1091	Approved
0.6932	Remote Similarity	NPD5844	Phase 1
0.6923	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD2801	Approved
0.6923	Remote Similarity	NPD4062	Phase 3
0.6923	Remote Similarity	NPD8032	Phase 2
0.6918	Remote Similarity	NPD1510	Phase 2
0.6914	Remote Similarity	NPD3750	Approved
0.6914	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD6273	Approved
0.6905	Remote Similarity	NPD6385	Approved
0.6905	Remote Similarity	NPD6386	Approved
0.6899	Remote Similarity	NPD6653	Approved
0.6894	Remote Similarity	NPD5958	Discontinued
0.6892	Remote Similarity	NPD9545	Approved
0.6887	Remote Similarity	NPD9717	Approved
0.6887	Remote Similarity	NPD3972	Approved
0.6882	Remote Similarity	NPD5353	Approved
0.6879	Remote Similarity	NPD2979	Phase 3
0.6875	Remote Similarity	NPD2935	Discontinued
0.6857	Remote Similarity	NPD2403	Approved
0.6857	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD1652	Phase 2
0.6852	Remote Similarity	NPD2800	Approved
0.6845	Remote Similarity	NPD7028	Phase 2
0.6842	Remote Similarity	NPD7768	Phase 2
0.6839	Remote Similarity	NPD7229	Phase 3
0.6839	Remote Similarity	NPD6232	Discontinued
0.6831	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD5058	Phase 3
0.6824	Remote Similarity	NPD7972	Discontinued
0.6824	Remote Similarity	NPD5760	Phase 2
0.6824	Remote Similarity	NPD5761	Phase 2
0.6821	Remote Similarity	NPD422	Phase 1
0.6821	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD7473	Discontinued
0.6813	Remote Similarity	NPD4308	Phase 3
0.6803	Remote Similarity	NPD7157	Approved
0.68	Remote Similarity	NPD5242	Approved
0.6797	Remote Similarity	NPD1876	Approved
0.6797	Remote Similarity	NPD3225	Approved
0.6795	Remote Similarity	NPD2598	Clinical (unspecified phase)
0.6795	Remote Similarity	NPD7095	Approved
0.679	Remote Similarity	NPD4534	Discontinued
0.678	Remote Similarity	NPD7799	Discontinued
0.6779	Remote Similarity	NPD1894	Discontinued
0.6772	Remote Similarity	NPD1240	Approved
0.677	Remote Similarity	NPD1551	Phase 2
0.6768	Remote Similarity	NPD2309	Approved
0.6768	Remote Similarity	NPD2354	Approved
0.6761	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD6166	Phase 2
0.6761	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6755	Remote Similarity	NPD4420	Approved
0.6753	Remote Similarity	NPD6362	Approved
0.6753	Remote Similarity	NPD1203	Approved
0.6747	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD3146	Approved
0.6747	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD2067	Discontinued
0.6733	Remote Similarity	NPD5691	Approved
0.6732	Remote Similarity	NPD4359	Approved
0.6731	Remote Similarity	NPD1008	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD2614	Approved
0.673	Remote Similarity	NPD4618	Approved
0.673	Remote Similarity	NPD230	Phase 1
0.673	Remote Similarity	NPD4622	Approved
0.673	Remote Similarity	NPD4340	Discontinued

Structure

NPC473428 OpenBabel07101718182D 30 34 0 0 1 0 0 0 0 0999 V2000 6.0388 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 -3.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 -3.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 -2.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -1.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8705 -2.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0388 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4089 -1.4805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3312 -3.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 -3.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 -3.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -2.3090 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 11 1 0 0 0 0 2 26 1 0 0 0 0 3 5 1 0 0 0 0 3 12 2 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 10 27 1 0 0 0 0 11 23 2 0 0 0 0 11 28 1 0 0 0 0 13 28 1 0 0 0 0 14 7 1 1 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 1 0 0 0 18 22 1 6 0 0 0 18 29 1 0 0 0 0 19 24 2 0 0 0 0 19 26 1 0 0 0 0 20 25 2 0 0 0 0 20 30 1 0 0 0 0 21 27 1 1 0 0 0 21 29 1 0 0 0 0 22 8 1 1 0 0 0 22 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	23625550
ChEMBL	CHEMBL429116
ZINC

Physicochemical Properties

Molecular Weight:	410.10
ALogP:	-0.6182
MLogP:	3
XLogP:	2.767
# Rotatable Bonds:	7
Polar Surface Area:	97.36
# H-Bond Aceptor:	7
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	30

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