NPASS Natural Product

Natural Product: NPC221647

Natural Product ID:	NPC221647
Common Name:	Dysoxyhainic Acid F
IUPAC Name:	(1R,2S,4aR,4bS,6aS,9S,10aR,12aS)-2-(2-carboxypropan-2-yl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-1,9-dicarboxylic acid
Synonyms:	Dysoxyhainic Acid F
Molecular Formula:	C29H44O6
Standard InCHIKey:	KOBANWAAKSSVAC-FCINTTPOSA-N
Standard InCHI:	InChI=1S/C29H44O6/c1-24(2,21(30)31)19-10-11-28(6)20(29(19,7)23(34)35)9-8-17-18-16-26(4,22(32)33)13-12-25(18,3)14-15-27(17,28)5/h8,18-20H,9-16H2,1-7H3,(H,30,31)(H,32,33)(H,34,35)/t18-,19-,20-,25+,26-,27+,28+,29-/m0/s1
Canonical SMILES:	OC(=O)[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1C[C@](C)(CC2)C(=O)O)C)C)C(C(=O)O)(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
NPO144	Dysoxylum hainanense	Species	Meliaceae	Eukaryota				PMID[21131198]

Biological Activity

Activity Type	# Activity
MIC	11

Activity Type	# Activity
Organism	11

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1533	Organism	Saccharomyces	Saccharomyces	MIC	>	50	ug/ml	23691978
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	50	ug/ml	12502319
NPT327	Organism	Microsporum gypseum	Microsporum gypseum	MIC	>	50	ug/ml	18656987
NPT2909	Organism	Shigella flexneri	Shigella flexneri	MIC	>	50	ug/ml	25240094
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	50	ug/ml	25221656
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	50	ug/ml	10.6019/CHEMBL1201861
NPT329	Organism	Trichophyton rubrum	Trichophyton rubrum	MIC	>	50	ug/ml	15104515
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	50	ug/ml	11754602
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	>	50	ug/ml	11754602
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	>	50	ug/ml	11754602
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	50	ug/ml	DrugMatrix in vitro pharmacology data

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 NPC221647 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	111
0.1-0.2	757
0.2-0.3	3291
0.3-0.4	10139
0.4-0.5	6798
0.5-0.6	4601
0.6-0.7	3797
0.7-0.8	1101
0.8-0.85	244
0.85-0.9	36
0.9-0.95	11
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.96	High Similarity	NPC260385
0.96	High Similarity	NPC110094
0.96	High Similarity	NPC280654
0.9474	High Similarity	NPC199595
0.9467	High Similarity	NPC471899
0.9467	High Similarity	NPC471897
0.9467	High Similarity	NPC107039
0.9351	High Similarity	NPC37038
0.9351	High Similarity	NPC104545
0.9333	High Similarity	NPC89294
0.9221	High Similarity	NPC231431
0.9221	High Similarity	NPC16394
0.9103	High Similarity	NPC477057
0.9	High Similarity	NPC200752
0.8987	High Similarity	NPC274050
0.8987	High Similarity	NPC263272
0.8987	High Similarity	NPC267691
0.8987	High Similarity	NPC162632
0.8987	High Similarity	NPC142244
0.8987	High Similarity	NPC471898
0.8947	High Similarity	NPC192540
0.8947	High Similarity	NPC279666
0.8889	High Similarity	NPC96095
0.8889	High Similarity	NPC156981
0.8875	High Similarity	NPC69101
0.8875	High Similarity	NPC251779
0.8831	High Similarity	NPC69143
0.8816	High Similarity	NPC283908
0.8816	High Similarity	NPC251970
0.8816	High Similarity	NPC183503
0.8816	High Similarity	NPC161923
0.8816	High Similarity	NPC476046
0.8816	High Similarity	NPC241854
0.8816	High Similarity	NPC103958
0.88	High Similarity	NPC160817
0.8765	High Similarity	NPC70834
0.875	High Similarity	NPC278459
0.8684	High Similarity	NPC36310
0.8675	High Similarity	NPC324063
0.8659	High Similarity	NPC477289
0.8608	High Similarity	NPC321514
0.8605	High Similarity	NPC230064
0.859	High Similarity	NPC309399
0.8571	High Similarity	NPC173089
0.8571	High Similarity	NPC255168
0.8571	High Similarity	NPC158141
0.8554	High Similarity	NPC474537
0.8537	High Similarity	NPC167103
0.8519	High Similarity	NPC147066
0.85	High Similarity	NPC327674
0.8481	Intermediate Similarity	NPC165711
0.8471	Intermediate Similarity	NPC474474
0.8471	Intermediate Similarity	NPC1753
0.8471	Intermediate Similarity	NPC52169
0.8471	Intermediate Similarity	NPC182797
0.8471	Intermediate Similarity	NPC474511
0.8462	Intermediate Similarity	NPC476844
0.8462	Intermediate Similarity	NPC201027
0.8415	Intermediate Similarity	NPC238991
0.8415	Intermediate Similarity	NPC302661
0.84	Intermediate Similarity	NPC36616
0.84	Intermediate Similarity	NPC290445
0.8395	Intermediate Similarity	NPC267517
0.8375	Intermediate Similarity	NPC179028
0.8372	Intermediate Similarity	NPC274330
0.8372	Intermediate Similarity	NPC198664
0.8372	Intermediate Similarity	NPC59263
0.8372	Intermediate Similarity	NPC130520
0.8372	Intermediate Similarity	NPC127689
0.8372	Intermediate Similarity	NPC121798
0.8372	Intermediate Similarity	NPC263393
0.8372	Intermediate Similarity	NPC477973
0.8372	Intermediate Similarity	NPC61543
0.8372	Intermediate Similarity	NPC293048
0.8372	Intermediate Similarity	NPC225585
0.8372	Intermediate Similarity	NPC234346
0.8372	Intermediate Similarity	NPC281524
0.8372	Intermediate Similarity	NPC25906
0.8372	Intermediate Similarity	NPC143232
0.8372	Intermediate Similarity	NPC64872
0.8372	Intermediate Similarity	NPC290972
0.8372	Intermediate Similarity	NPC474700
0.8372	Intermediate Similarity	NPC270768
0.8354	Intermediate Similarity	NPC246445
0.8354	Intermediate Similarity	NPC180886
0.8353	Intermediate Similarity	NPC51700
0.8353	Intermediate Similarity	NPC242468
0.8353	Intermediate Similarity	NPC102683
0.8353	Intermediate Similarity	NPC142415
0.8353	Intermediate Similarity	NPC476409
0.8353	Intermediate Similarity	NPC307426
0.8353	Intermediate Similarity	NPC171203
0.8353	Intermediate Similarity	NPC18064
0.8353	Intermediate Similarity	NPC98442
0.8353	Intermediate Similarity	NPC293564
0.8353	Intermediate Similarity	NPC130577
0.8353	Intermediate Similarity	NPC68160
0.8353	Intermediate Similarity	NPC88716
0.8353	Intermediate Similarity	NPC71507
0.8333	Intermediate Similarity	NPC237591
0.8333	Intermediate Similarity	NPC3753
0.8333	Intermediate Similarity	NPC166797
0.8333	Intermediate Similarity	NPC301065
0.8315	Intermediate Similarity	NPC473240
0.8313	Intermediate Similarity	NPC102197
0.8293	Intermediate Similarity	NPC38350
0.8293	Intermediate Similarity	NPC327002
0.8293	Intermediate Similarity	NPC201912
0.8293	Intermediate Similarity	NPC3915
0.8276	Intermediate Similarity	NPC290614
0.8276	Intermediate Similarity	NPC291028
0.8276	Intermediate Similarity	NPC18872
0.8276	Intermediate Similarity	NPC113989
0.8276	Intermediate Similarity	NPC111110
0.8276	Intermediate Similarity	NPC227467
0.8276	Intermediate Similarity	NPC477872
0.8276	Intermediate Similarity	NPC7260
0.8276	Intermediate Similarity	NPC273621
0.8276	Intermediate Similarity	NPC120840
0.8276	Intermediate Similarity	NPC474728
0.8276	Intermediate Similarity	NPC130278
0.8276	Intermediate Similarity	NPC46441
0.8276	Intermediate Similarity	NPC470589
0.8276	Intermediate Similarity	NPC120968
0.8276	Intermediate Similarity	NPC126369
0.8276	Intermediate Similarity	NPC198818
0.8276	Intermediate Similarity	NPC193750
0.8276	Intermediate Similarity	NPC210037
0.8272	Intermediate Similarity	NPC158846
0.8272	Intermediate Similarity	NPC477371
0.8256	Intermediate Similarity	NPC470629
0.8256	Intermediate Similarity	NPC290690
0.8256	Intermediate Similarity	NPC40552
0.8256	Intermediate Similarity	NPC181225
0.8256	Intermediate Similarity	NPC246708
0.8256	Intermediate Similarity	NPC474512
0.8256	Intermediate Similarity	NPC473242
0.8256	Intermediate Similarity	NPC17733
0.825	Intermediate Similarity	NPC61952
0.825	Intermediate Similarity	NPC68828
0.8235	Intermediate Similarity	NPC72638
0.8235	Intermediate Similarity	NPC73038
0.8228	Intermediate Similarity	NPC476795
0.8222	Intermediate Similarity	NPC476327
0.8222	Intermediate Similarity	NPC476318
0.8214	Intermediate Similarity	NPC248758
0.8205	Intermediate Similarity	NPC330659
0.8205	Intermediate Similarity	NPC244708
0.8205	Intermediate Similarity	NPC161187
0.8202	Intermediate Similarity	NPC159365
0.8202	Intermediate Similarity	NPC474963
0.8202	Intermediate Similarity	NPC474529
0.8193	Intermediate Similarity	NPC260956
0.8193	Intermediate Similarity	NPC133391
0.8193	Intermediate Similarity	NPC320514
0.8193	Intermediate Similarity	NPC310989
0.8182	Intermediate Similarity	NPC145067
0.8182	Intermediate Similarity	NPC235884
0.8182	Intermediate Similarity	NPC475708
0.8182	Intermediate Similarity	NPC155120
0.8182	Intermediate Similarity	NPC4036
0.8182	Intermediate Similarity	NPC71074
0.8182	Intermediate Similarity	NPC105189
0.8182	Intermediate Similarity	NPC285184
0.8182	Intermediate Similarity	NPC288833
0.8182	Intermediate Similarity	NPC474525
0.8182	Intermediate Similarity	NPC306541
0.8182	Intermediate Similarity	NPC60755
0.8182	Intermediate Similarity	NPC470590
0.8182	Intermediate Similarity	NPC472149
0.8182	Intermediate Similarity	NPC324341
0.8182	Intermediate Similarity	NPC6255
0.8182	Intermediate Similarity	NPC233455
0.8182	Intermediate Similarity	NPC966
0.8182	Intermediate Similarity	NPC300351
0.8182	Intermediate Similarity	NPC77099
0.8182	Intermediate Similarity	NPC187722
0.8182	Intermediate Similarity	NPC158030
0.8182	Intermediate Similarity	NPC38754
0.8182	Intermediate Similarity	NPC25299
0.8182	Intermediate Similarity	NPC228784
0.8182	Intermediate Similarity	NPC471588
0.8182	Intermediate Similarity	NPC282616
0.8182	Intermediate Similarity	NPC52021
0.8182	Intermediate Similarity	NPC65120
0.8182	Intermediate Similarity	NPC84319
0.8171	Intermediate Similarity	NPC26139
0.8161	Intermediate Similarity	NPC30522
0.8161	Intermediate Similarity	NPC161751
0.8161	Intermediate Similarity	NPC95246
0.8161	Intermediate Similarity	NPC112454
0.8161	Intermediate Similarity	NPC474972
0.8161	Intermediate Similarity	NPC470588
0.8161	Intermediate Similarity	NPC184663
0.8161	Intermediate Similarity	NPC469546
0.8148	Intermediate Similarity	NPC198240
0.8148	Intermediate Similarity	NPC74410
0.8148	Intermediate Similarity	NPC239098
0.814	Intermediate Similarity	NPC136948
0.814	Intermediate Similarity	NPC96496

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC221647 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	126
0.1-0.2	1249
0.2-0.3	3765
0.3-0.4	2621
0.4-0.5	853
0.5-0.6	266
0.6-0.7	205
0.7-0.8	72
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8182	Intermediate Similarity	NPD7515	Phase 2
0.8161	Intermediate Similarity	NPD7285	Clinical (unspecified phase)
0.8022	Intermediate Similarity	NPD7614	Phase 1
0.8	Intermediate Similarity	NPD7748	Approved
0.7742	Intermediate Similarity	NPD7902	Approved
0.7738	Intermediate Similarity	NPD4695	Discontinued
0.7692	Intermediate Similarity	NPD6399	Phase 3
0.764	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD4786	Approved
0.7558	Intermediate Similarity	NPD3667	Approved
0.7558	Intermediate Similarity	NPD4223	Phase 3
0.7558	Intermediate Similarity	NPD4221	Approved
0.7528	Intermediate Similarity	NPD3573	Approved
0.75	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5329	Approved
0.7447	Intermediate Similarity	NPD7732	Phase 3
0.7444	Intermediate Similarity	NPD5737	Approved
0.7444	Intermediate Similarity	NPD6672	Approved
0.7419	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD7900	Approved
0.7416	Intermediate Similarity	NPD7334	Approved
0.7416	Intermediate Similarity	NPD7521	Approved
0.7416	Intermediate Similarity	NPD6684	Approved
0.7416	Intermediate Similarity	NPD5330	Approved
0.7416	Intermediate Similarity	NPD6409	Approved
0.7416	Intermediate Similarity	NPD6098	Approved
0.7416	Intermediate Similarity	NPD7146	Approved
0.7391	Intermediate Similarity	NPD5281	Approved
0.7391	Intermediate Similarity	NPD5284	Approved
0.7386	Intermediate Similarity	NPD4197	Approved
0.7386	Intermediate Similarity	NPD3666	Approved
0.7386	Intermediate Similarity	NPD3133	Approved
0.7386	Intermediate Similarity	NPD3665	Phase 1
0.7368	Intermediate Similarity	NPD6084	Phase 2
0.7368	Intermediate Similarity	NPD6083	Phase 2
0.7363	Intermediate Similarity	NPD6904	Approved
0.7363	Intermediate Similarity	NPD6673	Approved
0.7363	Intermediate Similarity	NPD5328	Approved
0.7363	Intermediate Similarity	NPD6080	Approved
0.7294	Intermediate Similarity	NPD3617	Approved
0.7292	Intermediate Similarity	NPD5696	Approved
0.7253	Intermediate Similarity	NPD6903	Approved
0.7222	Intermediate Similarity	NPD3618	Phase 1
0.7222	Intermediate Similarity	NPD4689	Approved
0.7222	Intermediate Similarity	NPD4623	Approved
0.7222	Intermediate Similarity	NPD4688	Approved
0.7222	Intermediate Similarity	NPD4519	Discontinued
0.7222	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD4138	Approved
0.7222	Intermediate Similarity	NPD4690	Approved
0.7222	Intermediate Similarity	NPD5205	Approved
0.7222	Intermediate Similarity	NPD4693	Phase 3
0.7204	Intermediate Similarity	NPD6079	Approved
0.7204	Intermediate Similarity	NPD8035	Phase 2
0.7204	Intermediate Similarity	NPD8034	Phase 2
0.7204	Intermediate Similarity	NPD6411	Approved
0.7195	Intermediate Similarity	NPD6081	Approved
0.7191	Intermediate Similarity	NPD3668	Phase 3
0.7174	Intermediate Similarity	NPD4753	Phase 2
0.7159	Intermediate Similarity	NPD4752	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD5695	Phase 3
0.7113	Intermediate Similarity	NPD7638	Approved
0.7065	Intermediate Similarity	NPD5208	Approved
0.7041	Intermediate Similarity	NPD7639	Approved
0.7041	Intermediate Similarity	NPD7640	Approved
0.7033	Intermediate Similarity	NPD5690	Phase 2
0.7033	Intermediate Similarity	NPD4694	Approved
0.7033	Intermediate Similarity	NPD5280	Approved
0.703	Intermediate Similarity	NPD6402	Approved
0.703	Intermediate Similarity	NPD5739	Approved
0.703	Intermediate Similarity	NPD6675	Approved
0.703	Intermediate Similarity	NPD7128	Approved
0.7021	Intermediate Similarity	NPD5693	Phase 1
0.7021	Intermediate Similarity	NPD6050	Approved
0.7011	Intermediate Similarity	NPD7645	Phase 2
0.7	Intermediate Similarity	NPD4224	Phase 2
0.6989	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD6101	Approved
0.6988	Remote Similarity	NPD4243	Approved
0.6979	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6979	Remote Similarity	NPD5210	Approved
0.6979	Remote Similarity	NPD4629	Approved
0.6951	Remote Similarity	NPD4137	Phase 3
0.6915	Remote Similarity	NPD5692	Phase 3
0.6907	Remote Similarity	NPD5221	Approved
0.6907	Remote Similarity	NPD5222	Approved
0.6907	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6907	Remote Similarity	NPD4697	Phase 3
0.6893	Remote Similarity	NPD6881	Approved
0.6893	Remote Similarity	NPD6899	Approved
0.6893	Remote Similarity	NPD7320	Approved
0.6889	Remote Similarity	NPD4788	Approved
0.6869	Remote Similarity	NPD6404	Discontinued
0.6867	Remote Similarity	NPD4747	Approved
0.6867	Remote Similarity	NPD4691	Approved
0.6854	Remote Similarity	NPD4692	Approved
0.6854	Remote Similarity	NPD4139	Approved
0.6848	Remote Similarity	NPD5279	Phase 3
0.6842	Remote Similarity	NPD5694	Approved
0.6837	Remote Similarity	NPD5173	Approved
0.6837	Remote Similarity	NPD4755	Approved
0.6829	Remote Similarity	NPD3621	Clinical (unspecified phase)
0.6827	Remote Similarity	NPD6373	Approved
0.6827	Remote Similarity	NPD6372	Approved
0.6824	Remote Similarity	NPD4785	Approved
0.6824	Remote Similarity	NPD4784	Approved
0.6818	Remote Similarity	NPD4195	Approved
0.6796	Remote Similarity	NPD6412	Phase 2
0.6796	Remote Similarity	NPD5701	Approved
0.6796	Remote Similarity	NPD5697	Approved
0.679	Remote Similarity	NPD7331	Phase 2
0.6771	Remote Similarity	NPD5778	Approved
0.6771	Remote Similarity	NPD5779	Approved
0.6771	Remote Similarity	NPD4202	Approved
0.6762	Remote Similarity	NPD7102	Approved
0.6762	Remote Similarity	NPD6883	Approved
0.6762	Remote Similarity	NPD7290	Approved
0.6744	Remote Similarity	NPD7339	Approved
0.6744	Remote Similarity	NPD6942	Approved
0.6742	Remote Similarity	NPD7525	Registered
0.6737	Remote Similarity	NPD5207	Approved
0.6731	Remote Similarity	NPD6011	Approved
0.6705	Remote Similarity	NPD6118	Approved
0.6705	Remote Similarity	NPD6114	Approved
0.6705	Remote Similarity	NPD6115	Approved
0.6705	Remote Similarity	NPD6697	Approved
0.6701	Remote Similarity	NPD6001	Approved
0.67	Remote Similarity	NPD5285	Approved
0.67	Remote Similarity	NPD4696	Approved
0.67	Remote Similarity	NPD5286	Approved
0.67	Remote Similarity	NPD4700	Approved
0.6698	Remote Similarity	NPD6847	Approved
0.6698	Remote Similarity	NPD6649	Approved
0.6698	Remote Similarity	NPD6650	Approved
0.6698	Remote Similarity	NPD6617	Approved
0.6698	Remote Similarity	NPD6869	Approved
0.6698	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6698	Remote Similarity	NPD8130	Phase 1
0.6667	Remote Similarity	NPD6012	Approved
0.6667	Remote Similarity	NPD6117	Approved
0.6667	Remote Similarity	NPD6013	Approved
0.6667	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7341	Phase 2
0.6667	Remote Similarity	NPD6014	Approved
0.6636	Remote Similarity	NPD6882	Approved
0.6636	Remote Similarity	NPD8297	Approved
0.6634	Remote Similarity	NPD5223	Approved
0.6628	Remote Similarity	NPD5733	Approved
0.6628	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6628	Remote Similarity	NPD4058	Approved
0.6591	Remote Similarity	NPD6116	Phase 1
0.6574	Remote Similarity	NPD4632	Approved
0.6571	Remote Similarity	NPD6686	Approved
0.6569	Remote Similarity	NPD5224	Approved
0.6569	Remote Similarity	NPD4633	Approved
0.6569	Remote Similarity	NPD5211	Phase 2
0.6569	Remote Similarity	NPD5091	Approved
0.6569	Remote Similarity	NPD5226	Approved
0.6569	Remote Similarity	NPD5225	Approved
0.6562	Remote Similarity	NPD4096	Approved
0.6552	Remote Similarity	NPD4190	Phase 3
0.6552	Remote Similarity	NPD8039	Approved
0.6552	Remote Similarity	NPD5275	Approved
0.6538	Remote Similarity	NPD6008	Approved
0.6517	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6509	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD5175	Approved
0.6505	Remote Similarity	NPD4754	Approved
0.6505	Remote Similarity	NPD6052	Approved
0.6505	Remote Similarity	NPD5174	Approved
0.6491	Remote Similarity	NPD8328	Phase 3
0.6484	Remote Similarity	NPD8028	Phase 2
0.6476	Remote Similarity	NPD6614	Approved
0.6465	Remote Similarity	NPD5654	Approved
0.6458	Remote Similarity	NPD6051	Approved
0.6455	Remote Similarity	NPD6868	Approved
0.6447	Remote Similarity	NPD4266	Approved
0.6447	Remote Similarity	NPD3194	Approved
0.6447	Remote Similarity	NPD3195	Phase 2
0.6447	Remote Similarity	NPD3196	Approved
0.6442	Remote Similarity	NPD5141	Approved
0.6437	Remote Similarity	NPD4687	Approved
0.6429	Remote Similarity	NPD5361	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD5360	Phase 3
0.6429	Remote Similarity	NPD5133	Approved
0.6408	Remote Similarity	NPD7632	Discontinued
0.6396	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6396	Remote Similarity	NPD6009	Approved
0.6396	Remote Similarity	NPD7115	Discovery
0.6395	Remote Similarity	NPD5276	Approved
0.6381	Remote Similarity	NPD4767	Approved
0.6381	Remote Similarity	NPD4768	Approved
0.6374	Remote Similarity	NPD5368	Approved
0.6364	Remote Similarity	NPD3702	Approved
0.6354	Remote Similarity	NPD4518	Approved
0.6339	Remote Similarity	NPD6335	Approved
0.6337	Remote Similarity	NPD5959	Approved
0.6327	Remote Similarity	NPD7637	Suspended
0.6316	Remote Similarity	NPD3172	Approved
0.6306	Remote Similarity	NPD6274	Approved

Structure

NPC221647 OpenBabel07101718302D 35 38 0 0 1 0 0 0 0 0999 V2000 -3.3753 -1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 -2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 2.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7063 -0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 -2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2191 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 0.4872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6876 -0.9744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0186 -0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1935 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 -2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 1.4615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2191 0.4872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8438 0.4872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8438 -1.4615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5315 0.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 -0.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6806 -0.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6806 1.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -3.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 -2.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 5 27 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 25 1 1 0 0 0 19 24 1 0 0 0 0 19 29 1 6 0 0 0 20 28 1 6 0 0 0 20 29 1 0 0 0 0 21 24 1 0 0 0 0 21 30 2 0 0 0 0 21 31 1 0 0 0 0 22 26 1 0 0 0 0 22 32 2 0 0 0 0 22 33 1 0 0 0 0 23 29 1 0 0 0 0 23 34 2 0 0 0 0 23 35 1 0 0 0 0 25 3 1 6 0 0 0 26 4 1 1 0 0 0 27 28 1 6 0 0 0 28 6 1 6 0 0 0 29 7 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	53316504
ChEMBL	CHEMBL1642039
ZINC

Physicochemical Properties

Molecular Weight:	488.31
ALogP:	2.3865
MLogP:	3.99
XLogP:	6.553
# Rotatable Bonds:	14
Polar Surface Area:	111.9
# H-Bond Aceptor:	6
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	35

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