NPASS Natural Product

Natural Product: NPC476344

Natural Product ID:	NPC476344
Common Name:	(3R,3As,15Ar)-3-((Dimethylamino)Methyl)-6,14-Dimethyl-2-Oxo-2,3,3A,4,5,6,9,12,13,15A-Decahydrocyclotetradeca[B]Furan-10-Carboxylic Acid
IUPAC Name:	(3R,3aS,7E,10Z,14E,15aR)-3-[(dimethylamino)methyl]-6,14-dimethyl-2-oxo-3a,4,5,6,9,12,13,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylic acid
Synonyms:
Molecular Formula:	C22H33NO4
Standard InCHIKey:	WLFVSQNOWMRTMD-ITSXAFBCSA-N
Standard InCHI:	InChI=1S/C22H33NO4/c1-15-7-5-9-17(21(24)25)10-6-8-16(2)13-20-18(12-11-15)19(14-23(3)4)22(26)27-20/h5,7,10,13,15,18-20H,6,8-9,11-12,14H2,1-4H3,(H,24,25)/b7-5+,16-13+,17-10-/t15?,18-,19-,20-/m0/s1
Canonical SMILES:	CN(C[C@@H]1C(=O)O[C@@H]2[C@H]1CCC(C)/C=C/C/C(=C/CC/C(=C/2)/C)/C(=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
NPO27251	Lobophytum crassum	Species	Alcyoniidae	Eukaryota				PMID[18973388]

Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	5
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	5	ug/ml	11975486
NPT81	Cell Line	A549	Homo sapiens	IC50	>	5	ug/ml	11975486
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	>	5	ug/ml	25668638
NPT2	Others	Unspecified		IC50	>	5	ug/ml	25835647
NPT1031	Cell Line	Ca9-22	Homo sapiens	IC50	>	5	ug/ml	24359277
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	5	ug/ml	22037378

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 NPC476344 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	52
0.1-0.2	339
0.2-0.3	1703
0.3-0.4	10619
0.4-0.5	10334
0.5-0.6	5772
0.6-0.7	1946
0.7-0.8	123
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9778	High Similarity	NPC150041
0.7905	Intermediate Similarity	NPC271562
0.7802	Intermediate Similarity	NPC108816
0.7802	Intermediate Similarity	NPC93763
0.7742	Intermediate Similarity	NPC325031
0.7629	Intermediate Similarity	NPC160138
0.7609	Intermediate Similarity	NPC267231
0.7579	Intermediate Similarity	NPC250315
0.7526	Intermediate Similarity	NPC475461
0.7526	Intermediate Similarity	NPC305475
0.75	Intermediate Similarity	NPC476804
0.75	Intermediate Similarity	NPC320630
0.75	Intermediate Similarity	NPC116177
0.75	Intermediate Similarity	NPC7563
0.7423	Intermediate Similarity	NPC255307
0.74	Intermediate Similarity	NPC179394
0.74	Intermediate Similarity	NPC473448
0.74	Intermediate Similarity	NPC144133
0.74	Intermediate Similarity	NPC475855
0.7396	Intermediate Similarity	NPC131669
0.7396	Intermediate Similarity	NPC40746
0.7396	Intermediate Similarity	NPC169575
0.7396	Intermediate Similarity	NPC473390
0.7374	Intermediate Similarity	NPC476805
0.7368	Intermediate Similarity	NPC42470
0.7363	Intermediate Similarity	NPC476355
0.7363	Intermediate Similarity	NPC140287
0.734	Intermediate Similarity	NPC89128
0.7327	Intermediate Similarity	NPC111114
0.7327	Intermediate Similarity	NPC261607
0.7327	Intermediate Similarity	NPC300312
0.732	Intermediate Similarity	NPC114979
0.732	Intermediate Similarity	NPC191476
0.7312	Intermediate Similarity	NPC57744
0.73	Intermediate Similarity	NPC295312
0.7297	Intermediate Similarity	NPC58281
0.7292	Intermediate Similarity	NPC229825
0.729	Intermediate Similarity	NPC68001
0.729	Intermediate Similarity	NPC474828
0.729	Intermediate Similarity	NPC474827
0.729	Intermediate Similarity	NPC199831
0.7282	Intermediate Similarity	NPC304886
0.7245	Intermediate Similarity	NPC125290
0.7245	Intermediate Similarity	NPC261380
0.7245	Intermediate Similarity	NPC215364
0.7245	Intermediate Similarity	NPC165162
0.7245	Intermediate Similarity	NPC470755
0.7234	Intermediate Similarity	NPC471465
0.7234	Intermediate Similarity	NPC128276
0.7234	Intermediate Similarity	NPC192006
0.7234	Intermediate Similarity	NPC196653
0.7228	Intermediate Similarity	NPC469368
0.7204	Intermediate Similarity	NPC123360
0.72	Intermediate Similarity	NPC476803
0.7188	Intermediate Similarity	NPC52861
0.7188	Intermediate Similarity	NPC24417
0.7188	Intermediate Similarity	NPC471325
0.7184	Intermediate Similarity	NPC167219
0.7172	Intermediate Similarity	NPC150755
0.7172	Intermediate Similarity	NPC469483
0.7158	Intermediate Similarity	NPC469617
0.7158	Intermediate Similarity	NPC470239
0.7158	Intermediate Similarity	NPC470244
0.7158	Intermediate Similarity	NPC178277
0.7143	Intermediate Similarity	NPC158756
0.7143	Intermediate Similarity	NPC472958
0.7143	Intermediate Similarity	NPC141193
0.7143	Intermediate Similarity	NPC96259
0.7143	Intermediate Similarity	NPC472957
0.7143	Intermediate Similarity	NPC163003
0.7129	Intermediate Similarity	NPC268298
0.7129	Intermediate Similarity	NPC212598
0.7128	Intermediate Similarity	NPC476794
0.7128	Intermediate Similarity	NPC470240
0.7128	Intermediate Similarity	NPC97516
0.7113	Intermediate Similarity	NPC85772
0.7113	Intermediate Similarity	NPC89555
0.71	Intermediate Similarity	NPC72513
0.7097	Intermediate Similarity	NPC244166
0.7097	Intermediate Similarity	NPC329852
0.7087	Intermediate Similarity	NPC469692
0.7087	Intermediate Similarity	NPC469645
0.7087	Intermediate Similarity	NPC125674
0.7087	Intermediate Similarity	NPC228451
0.7087	Intermediate Similarity	NPC475838
0.7075	Intermediate Similarity	NPC141191
0.7071	Intermediate Similarity	NPC21469
0.7069	Intermediate Similarity	NPC200412
0.7069	Intermediate Similarity	NPC120599
0.7069	Intermediate Similarity	NPC156336
0.7069	Intermediate Similarity	NPC235625
0.7069	Intermediate Similarity	NPC174463
0.7059	Intermediate Similarity	NPC51004
0.7059	Intermediate Similarity	NPC129419
0.7059	Intermediate Similarity	NPC474761
0.7059	Intermediate Similarity	NPC145666
0.7059	Intermediate Similarity	NPC476004
0.7054	Intermediate Similarity	NPC122926
0.7054	Intermediate Similarity	NPC113012
0.7048	Intermediate Similarity	NPC185553
0.7041	Intermediate Similarity	NPC475947
0.7041	Intermediate Similarity	NPC59097
0.7033	Intermediate Similarity	NPC67183
0.703	Intermediate Similarity	NPC475819
0.7027	Intermediate Similarity	NPC474099
0.7021	Intermediate Similarity	NPC235906
0.7019	Intermediate Similarity	NPC477131
0.7019	Intermediate Similarity	NPC474247
0.7019	Intermediate Similarity	NPC121825
0.7019	Intermediate Similarity	NPC474338
0.7018	Intermediate Similarity	NPC130124
0.7018	Intermediate Similarity	NPC193471
0.701	Intermediate Similarity	NPC281949
0.701	Intermediate Similarity	NPC141810
0.701	Intermediate Similarity	NPC301477
0.701	Intermediate Similarity	NPC470241
0.701	Intermediate Similarity	NPC25684
0.7	Intermediate Similarity	NPC130436
0.7	Intermediate Similarity	NPC469860
0.7	Intermediate Similarity	NPC261721
0.7	Intermediate Similarity	NPC284902
0.7	Intermediate Similarity	NPC469861
0.7	Intermediate Similarity	NPC469910
0.7	Intermediate Similarity	NPC107787
0.699	Remote Similarity	NPC30515
0.6989	Remote Similarity	NPC15499
0.6989	Remote Similarity	NPC259599
0.6989	Remote Similarity	NPC117746
0.6989	Remote Similarity	NPC294434
0.6989	Remote Similarity	NPC474758
0.6981	Remote Similarity	NPC474343
0.6981	Remote Similarity	NPC471462
0.6981	Remote Similarity	NPC169205
0.6979	Remote Similarity	NPC98557
0.6979	Remote Similarity	NPC270126
0.6979	Remote Similarity	NPC167881
0.6972	Remote Similarity	NPC215988
0.697	Remote Similarity	NPC82297
0.697	Remote Similarity	NPC295799
0.6964	Remote Similarity	NPC218602
0.6961	Remote Similarity	NPC106040
0.6961	Remote Similarity	NPC307411
0.6961	Remote Similarity	NPC206001
0.6961	Remote Similarity	NPC218927
0.6961	Remote Similarity	NPC474032
0.6961	Remote Similarity	NPC115179
0.6957	Remote Similarity	NPC129665
0.6952	Remote Similarity	NPC36954
0.6949	Remote Similarity	NPC11379
0.6949	Remote Similarity	NPC230849
0.6947	Remote Similarity	NPC65603
0.6947	Remote Similarity	NPC187568
0.6947	Remote Similarity	NPC41780
0.6947	Remote Similarity	NPC141789
0.6947	Remote Similarity	NPC171204
0.6947	Remote Similarity	NPC476028
0.6939	Remote Similarity	NPC35556
0.6939	Remote Similarity	NPC474291
0.6939	Remote Similarity	NPC173609
0.6931	Remote Similarity	NPC312561
0.6931	Remote Similarity	NPC237540
0.693	Remote Similarity	NPC474497
0.6923	Remote Similarity	NPC476049
0.6923	Remote Similarity	NPC476300
0.6923	Remote Similarity	NPC475912
0.6916	Remote Similarity	NPC471610
0.6909	Remote Similarity	NPC133420
0.6907	Remote Similarity	NPC281132
0.6903	Remote Similarity	NPC195435
0.6903	Remote Similarity	NPC469603
0.6903	Remote Similarity	NPC196073
0.69	Remote Similarity	NPC137033
0.69	Remote Similarity	NPC78089
0.69	Remote Similarity	NPC65661
0.6893	Remote Similarity	NPC232426
0.6893	Remote Similarity	NPC17143
0.6893	Remote Similarity	NPC47230
0.6893	Remote Similarity	NPC281942
0.6887	Remote Similarity	NPC279621
0.6887	Remote Similarity	NPC230800
0.6887	Remote Similarity	NPC476315
0.6882	Remote Similarity	NPC58956
0.6882	Remote Similarity	NPC269206
0.6882	Remote Similarity	NPC295633
0.6875	Remote Similarity	NPC70235
0.687	Remote Similarity	NPC469597
0.6869	Remote Similarity	NPC116543
0.6869	Remote Similarity	NPC39588
0.6863	Remote Similarity	NPC477302
0.6863	Remote Similarity	NPC202672
0.6863	Remote Similarity	NPC226863
0.6863	Remote Similarity	NPC227379
0.6863	Remote Similarity	NPC474471
0.6863	Remote Similarity	NPC136879
0.6857	Remote Similarity	NPC323008
0.6857	Remote Similarity	NPC81386
0.6857	Remote Similarity	NPC474035
0.6857	Remote Similarity	NPC262133
0.6857	Remote Similarity	NPC65829
0.6857	Remote Similarity	NPC470010

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC476344 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	74
0.1-0.2	333
0.2-0.3	2246
0.3-0.4	3791
0.4-0.5	2112
0.5-0.6	517
0.6-0.7	85
0.7-0.8	3
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
0.7087	Intermediate Similarity	NPD5781	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD5785	Approved
0.7048	Intermediate Similarity	NPD5349	Clinical (unspecified phase)
0.69	Remote Similarity	NPD5363	Approved
0.687	Remote Similarity	NPD1376	Discontinued
0.6792	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6754	Remote Similarity	NPD6420	Discontinued
0.6733	Remote Similarity	NPD1694	Approved
0.67	Remote Similarity	NPD5362	Discontinued
0.67	Remote Similarity	NPD7154	Phase 3
0.66	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.66	Remote Similarity	NPD4269	Approved
0.66	Remote Similarity	NPD4270	Approved
0.6552	Remote Similarity	NPD2204	Approved
0.6531	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD5786	Approved
0.6504	Remote Similarity	NPD7642	Approved
0.65	Remote Similarity	NPD7641	Discontinued
0.6491	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6475	Remote Similarity	NPD7739	Clinical (unspecified phase)
0.6455	Remote Similarity	NPD4225	Approved
0.6415	Remote Similarity	NPD6698	Approved
0.6415	Remote Similarity	NPD46	Approved
0.6408	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6406	Remote Similarity	NPD7260	Phase 2
0.64	Remote Similarity	NPD8273	Phase 1
0.64	Remote Similarity	NPD4252	Approved
0.64	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6379	Remote Similarity	NPD6413	Approved
0.6372	Remote Similarity	NPD2258	Approved
0.6372	Remote Similarity	NPD2259	Approved
0.6357	Remote Similarity	NPD6845	Suspended
0.6337	Remote Similarity	NPD857	Phase 3
0.6337	Remote Similarity	NPD5369	Approved
0.6325	Remote Similarity	NPD6371	Approved
0.6296	Remote Similarity	NPD5779	Approved
0.6296	Remote Similarity	NPD5778	Approved
0.629	Remote Similarity	NPD7623	Phase 3
0.629	Remote Similarity	NPD7624	Clinical (unspecified phase)
0.6275	Remote Similarity	NPD5209	Approved
0.6275	Remote Similarity	NPD6435	Approved
0.6273	Remote Similarity	NPD4228	Discovery
0.6271	Remote Similarity	NPD7116	Clinical (unspecified phase)
0.627	Remote Similarity	NPD8451	Approved
0.6262	Remote Similarity	NPD7838	Discovery
0.6261	Remote Similarity	NPD4211	Phase 1
0.625	Remote Similarity	NPD7639	Approved
0.625	Remote Similarity	NPD7640	Approved
0.6238	Remote Similarity	NPD4821	Approved
0.6238	Remote Similarity	NPD4819	Approved
0.6238	Remote Similarity	NPD4822	Approved
0.6238	Remote Similarity	NPD4820	Approved
0.622	Remote Similarity	NPD7747	Phase 1
0.622	Remote Similarity	NPD8448	Approved
0.622	Remote Similarity	NPD7746	Phase 1
0.6214	Remote Similarity	NPD5332	Approved
0.6214	Remote Similarity	NPD5331	Approved
0.6202	Remote Similarity	NPD8391	Approved
0.6202	Remote Similarity	NPD8392	Approved
0.6202	Remote Similarity	NPD8390	Approved
0.62	Remote Similarity	NPD4268	Approved
0.62	Remote Similarity	NPD4271	Approved
0.619	Remote Similarity	NPD8340	Approved
0.619	Remote Similarity	NPD8341	Approved
0.619	Remote Similarity	NPD8299	Approved
0.619	Remote Similarity	NPD8342	Approved
0.6186	Remote Similarity	NPD6421	Discontinued
0.6176	Remote Similarity	NPD4790	Discontinued
0.6168	Remote Similarity	NPD1695	Approved
0.6161	Remote Similarity	NPD7638	Approved
0.6161	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD6686	Approved
0.6154	Remote Similarity	NPD3205	Discontinued
0.6148	Remote Similarity	NPD7115	Discovery
0.6148	Remote Similarity	NPD7500	Approved
0.6132	Remote Similarity	NPD4251	Approved
0.6132	Remote Similarity	NPD4250	Approved
0.6126	Remote Similarity	NPD7839	Suspended
0.6095	Remote Similarity	NPD1733	Clinical (unspecified phase)
0.6078	Remote Similarity	NPD5368	Approved
0.6061	Remote Similarity	NPD8039	Approved
0.6055	Remote Similarity	NPD7983	Approved
0.6038	Remote Similarity	NPD4249	Approved
0.6019	Remote Similarity	NPD6101	Approved
0.6019	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6015	Remote Similarity	NPD8415	Approved
0.6	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6	Remote Similarity	NPD6399	Phase 3
0.5984	Remote Similarity	NPD7830	Approved
0.5984	Remote Similarity	NPD7829	Approved
0.5983	Remote Similarity	NPD7333	Discontinued
0.597	Remote Similarity	NPD8387	Clinical (unspecified phase)
0.5965	Remote Similarity	NPD6404	Discontinued
0.5957	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.5952	Remote Similarity	NPD6921	Approved
0.5952	Remote Similarity	NPD6908	Approved
0.5952	Remote Similarity	NPD6909	Approved
0.5946	Remote Similarity	NPD7748	Approved
0.5946	Remote Similarity	NPD5282	Discontinued
0.5938	Remote Similarity	NPD2611	Approved
0.5938	Remote Similarity	NPD2609	Approved
0.5938	Remote Similarity	NPD2612	Approved
0.5938	Remote Similarity	NPD4217	Approved
0.5938	Remote Similarity	NPD4215	Approved
0.5938	Remote Similarity	NPD4216	Approved
0.5938	Remote Similarity	NPD3132	Approved
0.5938	Remote Similarity	NPD2608	Approved
0.5938	Remote Similarity	NPD4218	Approved
0.5938	Remote Similarity	NPD2610	Approved
0.5938	Remote Similarity	NPD3131	Approved
0.5929	Remote Similarity	NPD7902	Approved
0.592	Remote Similarity	NPD7519	Approved
0.592	Remote Similarity	NPD7517	Approved
0.592	Remote Similarity	NPD7518	Approved
0.5913	Remote Similarity	NPD5344	Discontinued
0.5912	Remote Similarity	NPD2567	Approved
0.5912	Remote Similarity	NPD2569	Approved
0.5909	Remote Similarity	NPD3661	Approved
0.5909	Remote Similarity	NPD3664	Approved
0.5909	Remote Similarity	NPD6411	Approved
0.5909	Remote Similarity	NPD3662	Phase 3
0.5909	Remote Similarity	NPD3663	Approved
0.5899	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.5888	Remote Similarity	NPD7521	Approved
0.5888	Remote Similarity	NPD6409	Approved
0.5888	Remote Similarity	NPD7334	Approved
0.5888	Remote Similarity	NPD6684	Approved
0.5888	Remote Similarity	NPD5330	Approved
0.5888	Remote Similarity	NPD7146	Approved
0.5882	Remote Similarity	NPD3732	Approved
0.5876	Remote Similarity	NPD2697	Approved
0.5876	Remote Similarity	NPD2695	Approved
0.5876	Remote Similarity	NPD2694	Approved
0.5876	Remote Similarity	NPD2696	Approved
0.5873	Remote Similarity	NPD7299	Clinical (unspecified phase)
0.5872	Remote Similarity	NPD5370	Suspended
0.5859	Remote Similarity	NPD7122	Discontinued
0.5849	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.5826	Remote Similarity	NPD6648	Approved
0.582	Remote Similarity	NPD6053	Discontinued
0.5812	Remote Similarity	NPD6647	Phase 2
0.5802	Remote Similarity	NPD8336	Approved
0.5802	Remote Similarity	NPD8337	Approved
0.5789	Remote Similarity	NPD6083	Phase 2
0.5789	Remote Similarity	NPD6084	Phase 2
0.5789	Remote Similarity	NPD5204	Approved
0.5784	Remote Similarity	NPD4756	Discovery
0.5782	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.5781	Remote Similarity	NPD8080	Discontinued
0.578	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.578	Remote Similarity	NPD6903	Approved
0.578	Remote Similarity	NPD6672	Approved
0.578	Remote Similarity	NPD5737	Approved
0.5766	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.5766	Remote Similarity	NPD7515	Phase 2
0.5766	Remote Similarity	NPD7637	Suspended
0.576	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.5758	Remote Similarity	NPD2625	Approved
0.5758	Remote Similarity	NPD2627	Approved
0.5758	Remote Similarity	NPD2159	Approved
0.5758	Remote Similarity	NPD2628	Approved
0.5758	Remote Similarity	NPD2626	Approved
0.5758	Remote Similarity	NPD2160	Approved
0.5752	Remote Similarity	NPD5695	Phase 3
0.575	Remote Similarity	NPD6899	Approved
0.575	Remote Similarity	NPD6881	Approved
0.5746	Remote Similarity	NPD2613	Approved
0.5746	Remote Similarity	NPD8338	Approved
0.5743	Remote Similarity	NPD1452	Discontinued
0.5739	Remote Similarity	NPD5696	Approved
0.5738	Remote Similarity	NPD6650	Approved
0.5738	Remote Similarity	NPD6649	Approved
0.5735	Remote Similarity	NPD7715	Approved
0.5735	Remote Similarity	NPD7714	Approved
0.5729	Remote Similarity	NPD616	Clinical (unspecified phase)
0.5726	Remote Similarity	NPD7632	Discontinued
0.5725	Remote Similarity	NPD8074	Phase 3
0.5714	Remote Similarity	NPD7756	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD6914	Discontinued
0.5703	Remote Similarity	NPD8444	Approved
0.5699	Remote Similarity	NPD4246	Clinical (unspecified phase)
0.5669	Remote Similarity	NPD6065	Approved
0.5667	Remote Similarity	NPD5697	Approved
0.5664	Remote Similarity	NPD7900	Approved
0.5664	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.5659	Remote Similarity	NPD2838	Clinical (unspecified phase)
0.5656	Remote Similarity	NPD6883	Approved
0.5656	Remote Similarity	NPD7290	Approved
0.5656	Remote Similarity	NPD7102	Approved
0.5643	Remote Similarity	NPD8384	Approved
0.5635	Remote Similarity	NPD7505	Discontinued
0.5635	Remote Similarity	NPD6936	Clinical (unspecified phase)
0.5635	Remote Similarity	NPD6935	Phase 3
0.563	Remote Similarity	NPD5203	Approved
0.563	Remote Similarity	NPD5201	Approved
0.563	Remote Similarity	NPD4617	Approved
0.563	Remote Similarity	NPD4620	Approved
0.5625	Remote Similarity	NPD5281	Approved
0.5625	Remote Similarity	NPD5693	Phase 1
0.5625	Remote Similarity	NPD5284	Approved

Structure

NPC476344 OpenBabel07101718312D 27 28 0 0 1 0 0 0 0 0999 V2000 -2.5021 -4.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0290 1.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 -1.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5144 -2.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2518 0.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6483 -3.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3209 0.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 -2.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9320 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7203 -3.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0401 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4577 0.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6885 -2.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6511 -3.4901 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3237 0.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2267 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7453 -1.4361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2412 -1.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8944 -0.4473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2239 -1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6867 -2.5541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7873 -1.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6578 -0.1246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 -0.5633 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 15 1 0 0 0 0 2 16 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 17 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 14 23 1 0 0 0 0 17 21 1 0 0 0 0 18 12 1 6 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 14 1 1 0 0 0 19 22 1 0 0 0 0 20 13 1 6 0 0 0 20 27 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	45481551
ChEMBL	CHEMBL573375
ZINC

Physicochemical Properties

Molecular Weight:	375.24
ALogP:	2.3353
MLogP:	3.33
XLogP:	3.918
# Rotatable Bonds:	8
Polar Surface Area:	66.84
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	27

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