NPASS Natural Product

Natural Product: NPC474611

Natural Product ID:	NPC474611
Common Name:	12,16-Di-Epi-12-O-Deacetyl-16-O-Acetylfuroscalarol
IUPAC Name:	[(4R,5aS,5bR,7aS,11aS,11bR,13R,13aR)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][1]benzofuran-4-yl] acetate
Synonyms:
Molecular Formula:	C27H40O4
Standard InCHIKey:	LSYWMMZYLYAJTO-IDKZBBNMSA-N
Standard InCHI:	InChI=1S/C27H40O4/c1-16(28)31-18-14-21-26(5)12-8-19-24(2,3)10-7-11-25(19,4)20(26)15-22(29)27(21,6)23-17(18)9-13-30-23/h9,13,18-22,29H,7-8,10-12,14-15H2,1-6H3/t18-,19+,20-,21+,22-,25+,26-,27-/m1/s1
Canonical SMILES:	CC(=O)O[C@@H]1C[C@H]2[C@]3(C)CC[C@@H]4[C@]([C@H]3C[C@H]([C@@]2(c2c1cco2)C)O)(C)CCCC4(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
NPO25507	Spongia agaricina	Species	Spongiidae	Eukaryota				PMID[9548857]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	1	ug/ml	19029333
NPT81	Cell Line	A549	Homo sapiens	IC50	=	1	ug/ml	19029333
NPT168	Cell Line	P388	Mus musculus	IC50	=	1	ug/ml	19029333
NPT170	Cell Line	SK-MEL-28	Homo sapiens	IC50	=	1	ug/ml	25010936

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 NPC474611 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	251
0.1-0.2	1001
0.2-0.3	1915
0.3-0.4	3448
0.4-0.5	6429
0.5-0.6	6840
0.6-0.7	4541
0.7-0.8	5885
0.8-0.85	377
0.85-0.9	163
0.9-0.95	39
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9427	High Similarity	NPC296558
0.94	High Similarity	NPC212257
0.9355	High Similarity	NPC188649
0.9346	High Similarity	NPC41880
0.9333	High Similarity	NPC211625
0.9295	High Similarity	NPC88841
0.9295	High Similarity	NPC288602
0.9286	High Similarity	NPC304692
0.9286	High Similarity	NPC194499
0.9276	High Similarity	NPC469503
0.9231	High Similarity	NPC18986
0.9231	High Similarity	NPC79571
0.9226	High Similarity	NPC140952
0.9221	High Similarity	NPC104736
0.9216	High Similarity	NPC114880
0.9216	High Similarity	NPC178932
0.9195	High Similarity	NPC41182
0.9177	High Similarity	NPC121995
0.9167	High Similarity	NPC8389
0.9161	High Similarity	NPC195954
0.9161	High Similarity	NPC81405
0.9161	High Similarity	NPC88007
0.9156	High Similarity	NPC35000
0.9156	High Similarity	NPC75310
0.9156	High Similarity	NPC469336
0.915	High Similarity	NPC121615
0.915	High Similarity	NPC294511
0.9133	High Similarity	NPC62799
0.9108	High Similarity	NPC68848
0.9091	High Similarity	NPC282445
0.9091	High Similarity	NPC30222
0.9051	High Similarity	NPC283209
0.9045	High Similarity	NPC287559
0.9038	High Similarity	NPC7059
0.9038	High Similarity	NPC249021
0.9038	High Similarity	NPC472772
0.9026	High Similarity	NPC475777
0.9013	High Similarity	NPC19747
0.9	High Similarity	NPC270312
0.8994	High Similarity	NPC56358
0.8954	High Similarity	NPC195325
0.8954	High Similarity	NPC472654
0.8951	High Similarity	NPC475641
0.8951	High Similarity	NPC475237
0.8947	High Similarity	NPC71821
0.8938	High Similarity	NPC475779
0.8938	High Similarity	NPC277618
0.8933	High Similarity	NPC64568
0.8931	High Similarity	NPC134254
0.8931	High Similarity	NPC285567
0.8931	High Similarity	NPC39986
0.8931	High Similarity	NPC302369
0.8924	High Similarity	NPC335761
0.8896	High Similarity	NPC476122
0.8896	High Similarity	NPC469335
0.8896	High Similarity	NPC196864
0.8896	High Similarity	NPC228842
0.8896	High Similarity	NPC477404
0.8896	High Similarity	NPC159927
0.8875	High Similarity	NPC472664
0.8874	High Similarity	NPC84479
0.8874	High Similarity	NPC476944
0.8868	High Similarity	NPC5079
0.8868	High Similarity	NPC472771
0.8868	High Similarity	NPC82851
0.8868	High Similarity	NPC200782
0.8868	High Similarity	NPC69028
0.8867	High Similarity	NPC20578
0.8867	High Similarity	NPC263337
0.8867	High Similarity	NPC62103
0.8861	High Similarity	NPC307383
0.8824	High Similarity	NPC216755
0.8812	High Similarity	NPC477405
0.8812	High Similarity	NPC472773
0.8812	High Similarity	NPC51568
0.8812	High Similarity	NPC234660
0.8808	High Similarity	NPC205071
0.8805	High Similarity	NPC472299
0.8797	High Similarity	NPC472777
0.8797	High Similarity	NPC472776
0.8797	High Similarity	NPC472778
0.8792	High Similarity	NPC202260
0.8788	High Similarity	NPC56953
0.8788	High Similarity	NPC176413
0.8782	High Similarity	NPC476201
0.8782	High Similarity	NPC246164
0.8782	High Similarity	NPC75906
0.8773	High Similarity	NPC302392
0.8765	High Similarity	NPC472282
0.8765	High Similarity	NPC310572
0.8765	High Similarity	NPC473766
0.8765	High Similarity	NPC473753
0.8758	High Similarity	NPC97904
0.8758	High Similarity	NPC261184
0.8758	High Similarity	NPC276551
0.875	High Similarity	NPC263432
0.875	High Similarity	NPC207978
0.8742	High Similarity	NPC475967
0.8742	High Similarity	NPC121158
0.8734	High Similarity	NPC107646
0.8726	High Similarity	NPC57998
0.872	High Similarity	NPC294512
0.8712	High Similarity	NPC471397
0.8712	High Similarity	NPC271235
0.8712	High Similarity	NPC160651
0.871	High Similarity	NPC125182
0.871	High Similarity	NPC69647
0.8704	High Similarity	NPC470875
0.8704	High Similarity	NPC93172
0.8704	High Similarity	NPC97574
0.8701	High Similarity	NPC255414
0.8701	High Similarity	NPC250228
0.8701	High Similarity	NPC471174
0.8696	High Similarity	NPC292389
0.8696	High Similarity	NPC469338
0.8684	High Similarity	NPC243577
0.8684	High Similarity	NPC103134
0.8679	High Similarity	NPC299038
0.8671	High Similarity	NPC264943
0.8671	High Similarity	NPC469850
0.8671	High Similarity	NPC476262
0.8662	High Similarity	NPC48671
0.8659	High Similarity	NPC472660
0.8659	High Similarity	NPC118086
0.8658	High Similarity	NPC310043
0.8658	High Similarity	NPC4764
0.865	High Similarity	NPC472775
0.865	High Similarity	NPC472784
0.865	High Similarity	NPC173516
0.865	High Similarity	NPC472774
0.8642	High Similarity	NPC470182
0.8642	High Similarity	NPC470940
0.8642	High Similarity	NPC469849
0.8642	High Similarity	NPC476856
0.8642	High Similarity	NPC276735
0.8642	High Similarity	NPC476858
0.8642	High Similarity	NPC476857
0.8636	High Similarity	NPC233763
0.8634	High Similarity	NPC329938
0.8634	High Similarity	NPC211777
0.8634	High Similarity	NPC470939
0.8627	High Similarity	NPC251865
0.8625	High Similarity	NPC475226
0.8625	High Similarity	NPC123153
0.8616	High Similarity	NPC209364
0.8609	High Similarity	NPC67003
0.86	High Similarity	NPC476943
0.8591	High Similarity	NPC214572
0.8589	High Similarity	NPC86800
0.8581	High Similarity	NPC221809
0.8581	High Similarity	NPC286038
0.8581	High Similarity	NPC470941
0.858	High Similarity	NPC198047
0.858	High Similarity	NPC165218
0.858	High Similarity	NPC419
0.858	High Similarity	NPC224394
0.858	High Similarity	NPC663
0.858	High Similarity	NPC476197
0.8571	High Similarity	NPC5676
0.8571	High Similarity	NPC25255
0.8571	High Similarity	NPC477402
0.8571	High Similarity	NPC472653
0.8571	High Similarity	NPC472661
0.8571	High Similarity	NPC475381
0.8562	High Similarity	NPC261597
0.8562	High Similarity	NPC167142
0.8562	High Similarity	NPC45101
0.8562	High Similarity	NPC286722
0.8562	High Similarity	NPC472283
0.8553	High Similarity	NPC44675
0.8553	High Similarity	NPC214541
0.8553	High Similarity	NPC92979
0.8545	High Similarity	NPC470995
0.8544	High Similarity	NPC472672
0.8537	High Similarity	NPC476850
0.8537	High Similarity	NPC476853
0.8537	High Similarity	NPC476861
0.8535	High Similarity	NPC156189
0.8535	High Similarity	NPC470997
0.8533	High Similarity	NPC307401
0.8528	High Similarity	NPC123088
0.8528	High Similarity	NPC271657
0.8526	High Similarity	NPC66991
0.8519	High Similarity	NPC149896
0.8519	High Similarity	NPC471003
0.8519	High Similarity	NPC290400
0.8519	High Similarity	NPC117986
0.8519	High Similarity	NPC18347
0.8519	High Similarity	NPC96443
0.8519	High Similarity	NPC470792
0.8519	High Similarity	NPC472767
0.8519	High Similarity	NPC193798
0.8516	High Similarity	NPC346
0.8512	High Similarity	NPC472665
0.8509	High Similarity	NPC473368
0.8509	High Similarity	NPC84349
0.8509	High Similarity	NPC477403
0.8509	High Similarity	NPC262872
0.8509	High Similarity	NPC473473
0.8509	High Similarity	NPC475295

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474611 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	252
0.1-0.2	836
0.2-0.3	1500
0.3-0.4	2399
0.4-0.5	2253
0.5-0.6	1290
0.6-0.7	449
0.7-0.8	176
0.8-0.85	3
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8671	High Similarity	NPD5761	Phase 2
0.8671	High Similarity	NPD5760	Phase 2
0.8529	High Similarity	NPD8434	Phase 2
0.8098	Intermediate Similarity	NPD7819	Suspended
0.8012	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD6273	Approved
0.7952	Intermediate Similarity	NPD3749	Approved
0.795	Intermediate Similarity	NPD920	Approved
0.7937	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7919	Intermediate Similarity	NPD6764	Approved
0.7919	Intermediate Similarity	NPD6765	Approved
0.7911	Intermediate Similarity	NPD4628	Phase 3
0.7879	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7866	Intermediate Similarity	NPD7411	Suspended
0.7834	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7831	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7826	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7816	Intermediate Similarity	NPD6559	Discontinued
0.7805	Intermediate Similarity	NPD6599	Discontinued
0.7784	Intermediate Similarity	NPD7768	Phase 2
0.7751	Intermediate Similarity	NPD5494	Approved
0.7746	Intermediate Similarity	NPD5844	Phase 1
0.7744	Intermediate Similarity	NPD3226	Approved
0.774	Intermediate Similarity	NPD6785	Approved
0.774	Intermediate Similarity	NPD6784	Approved
0.7738	Intermediate Similarity	NPD7075	Discontinued
0.7736	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7716	Intermediate Similarity	NPD2534	Approved
0.7716	Intermediate Similarity	NPD2533	Approved
0.7716	Intermediate Similarity	NPD2532	Approved
0.7706	Intermediate Similarity	NPD8127	Discontinued
0.7706	Intermediate Similarity	NPD6959	Discontinued
0.7702	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7674	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD2796	Approved
0.7636	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7636	Intermediate Similarity	NPD7458	Discontinued
0.763	Intermediate Similarity	NPD7473	Discontinued
0.7627	Intermediate Similarity	NPD8312	Approved
0.7627	Intermediate Similarity	NPD8313	Approved
0.7624	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD2346	Discontinued
0.7607	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7605	Intermediate Similarity	NPD6801	Discontinued
0.7595	Intermediate Similarity	NPD2799	Discontinued
0.7593	Intermediate Similarity	NPD7236	Approved
0.759	Intermediate Similarity	NPD4380	Phase 2
0.7578	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD3750	Approved
0.7574	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7562	Intermediate Similarity	NPD1549	Phase 2
0.756	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD1551	Phase 2
0.7546	Intermediate Similarity	NPD6799	Approved
0.7529	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD1243	Approved
0.7516	Intermediate Similarity	NPD2800	Approved
0.7515	Intermediate Similarity	NPD5402	Approved
0.75	Intermediate Similarity	NPD1471	Phase 3
0.75	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD3818	Discontinued
0.7485	Intermediate Similarity	NPD919	Approved
0.7484	Intermediate Similarity	NPD3748	Approved
0.7469	Intermediate Similarity	NPD7003	Approved
0.7457	Intermediate Similarity	NPD6232	Discontinued
0.7457	Intermediate Similarity	NPD7229	Phase 3
0.7453	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7444	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD6099	Approved
0.7438	Intermediate Similarity	NPD6100	Approved
0.7436	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD2313	Discontinued
0.7412	Intermediate Similarity	NPD3817	Phase 2
0.741	Intermediate Similarity	NPD5403	Approved
0.7398	Intermediate Similarity	NPD8404	Phase 2
0.7396	Intermediate Similarity	NPD37	Approved
0.7396	Intermediate Similarity	NPD1934	Approved
0.7394	Intermediate Similarity	NPD5401	Approved
0.7391	Intermediate Similarity	NPD2344	Approved
0.7386	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD1510	Phase 2
0.7375	Intermediate Similarity	NPD7033	Discontinued
0.7371	Intermediate Similarity	NPD6166	Phase 2
0.7371	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD4966	Approved
0.7368	Intermediate Similarity	NPD4965	Approved
0.7368	Intermediate Similarity	NPD3882	Suspended
0.7368	Intermediate Similarity	NPD4967	Phase 2
0.7365	Intermediate Similarity	NPD7239	Suspended
0.736	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7345	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD2935	Discontinued
0.7308	Intermediate Similarity	NPD6832	Phase 2
0.7303	Intermediate Similarity	NPD7074	Phase 3
0.7299	Intermediate Similarity	NPD1247	Approved
0.7288	Intermediate Similarity	NPD7799	Discontinued
0.7278	Intermediate Similarity	NPD8032	Phase 2
0.7257	Intermediate Similarity	NPD3787	Discontinued
0.7256	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD1608	Approved
0.7251	Intermediate Similarity	NPD2801	Approved
0.725	Intermediate Similarity	NPD1607	Approved
0.7247	Intermediate Similarity	NPD7054	Approved
0.7233	Intermediate Similarity	NPD1240	Approved
0.7233	Intermediate Similarity	NPD4140	Approved
0.7228	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD7435	Discontinued
0.7215	Intermediate Similarity	NPD3268	Approved
0.7215	Intermediate Similarity	NPD3764	Approved
0.7213	Intermediate Similarity	NPD8150	Discontinued
0.7212	Intermediate Similarity	NPD2309	Approved
0.7207	Intermediate Similarity	NPD7472	Approved
0.7202	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD7199	Phase 2
0.7191	Intermediate Similarity	NPD3751	Discontinued
0.7191	Intermediate Similarity	NPD7177	Discontinued
0.7191	Intermediate Similarity	NPD7228	Approved
0.7184	Intermediate Similarity	NPD6234	Discontinued
0.7182	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD6005	Phase 3
0.7178	Intermediate Similarity	NPD6004	Phase 3
0.7178	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD6002	Phase 3
0.7159	Intermediate Similarity	NPD5710	Approved
0.7159	Intermediate Similarity	NPD5711	Approved
0.7152	Intermediate Similarity	NPD8166	Discontinued
0.7151	Intermediate Similarity	NPD7286	Phase 2
0.7151	Intermediate Similarity	NPD8455	Phase 2
0.7127	Intermediate Similarity	NPD7251	Discontinued
0.7126	Intermediate Similarity	NPD1511	Approved
0.7119	Intermediate Similarity	NPD3926	Phase 2
0.7115	Intermediate Similarity	NPD2797	Approved
0.7107	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD7097	Phase 1
0.7088	Intermediate Similarity	NPD7808	Phase 3
0.7088	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD6355	Discontinued
0.7081	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7072	Intermediate Similarity	NPD6797	Phase 2
0.7072	Intermediate Similarity	NPD5953	Discontinued
0.707	Intermediate Similarity	NPD2798	Approved
0.7068	Intermediate Similarity	NPD6780	Approved
0.7068	Intermediate Similarity	NPD6778	Approved
0.7068	Intermediate Similarity	NPD6781	Approved
0.7068	Intermediate Similarity	NPD6777	Approved
0.7068	Intermediate Similarity	NPD6776	Approved
0.7068	Intermediate Similarity	NPD6782	Approved
0.7068	Intermediate Similarity	NPD6779	Approved
0.7062	Intermediate Similarity	NPD6808	Phase 2
0.7059	Intermediate Similarity	NPD17	Approved
0.7055	Intermediate Similarity	NPD4308	Phase 3
0.7052	Intermediate Similarity	NPD1465	Phase 2
0.7047	Intermediate Similarity	NPD7696	Phase 3
0.7047	Intermediate Similarity	NPD7698	Approved
0.7047	Intermediate Similarity	NPD7497	Discontinued
0.7047	Intermediate Similarity	NPD7697	Approved
0.7043	Intermediate Similarity	NPD4287	Approved
0.7041	Intermediate Similarity	NPD1512	Approved
0.7037	Intermediate Similarity	NPD6651	Approved
0.7035	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD7240	Approved
0.7032	Intermediate Similarity	NPD9717	Approved
0.7032	Intermediate Similarity	NPD3972	Approved
0.7024	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7022	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD5405	Approved
0.7012	Intermediate Similarity	NPD5404	Approved
0.7012	Intermediate Similarity	NPD5406	Approved
0.7012	Intermediate Similarity	NPD5408	Approved
0.7011	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD8407	Phase 2
0.701	Intermediate Similarity	NPD7870	Phase 2
0.701	Intermediate Similarity	NPD7871	Phase 2
0.7006	Intermediate Similarity	NPD3266	Approved
0.7006	Intermediate Similarity	NPD1203	Approved
0.7006	Intermediate Similarity	NPD3267	Approved
0.7005	Intermediate Similarity	NPD7874	Approved
0.7005	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD6844	Discontinued
0.6975	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD447	Suspended
0.6975	Remote Similarity	NPD5124	Phase 1
0.6971	Remote Similarity	NPD7057	Phase 3
0.6971	Remote Similarity	NPD7058	Phase 2
0.697	Remote Similarity	NPD5762	Approved
0.697	Remote Similarity	NPD5763	Approved
0.6968	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD8151	Discontinued
0.6951	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD1778	Approved
0.6946	Remote Similarity	NPD4110	Phase 3
0.6946	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.694	Remote Similarity	NPD7685	Pre-registration
0.694	Remote Similarity	NPD8368	Discontinued
0.6937	Remote Similarity	NPD5952	Clinical (unspecified phase)

Structure

NPC474611 OpenBabel07101719152D 31 35 0 0 1 0 0 0 0 0999 V2000 0.0850 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6472 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1472 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2812 1.1910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5491 1.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8171 1.1910 0.0000 C 0 0 2 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 6.1472 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.6910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9511 -4.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.6910 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 1.8171 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 16 28 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 31 1 1 0 0 0 19 24 1 0 0 0 0 19 25 1 6 0 0 0 20 25 1 6 0 0 0 20 26 1 0 0 0 0 21 26 1 6 0 0 0 21 27 1 0 0 0 0 22 27 1 6 0 0 0 22 29 1 0 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 25 4 1 6 0 0 0 26 5 1 6 0 0 0 27 6 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	21600070
ChEMBL	CHEMBL476712
ZINC

Physicochemical Properties

Molecular Weight:	428.29
ALogP:	1.2077
MLogP:	3.99
XLogP:	8.213
# Rotatable Bonds:	9
Polar Surface Area:	59.67
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	31

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