NPASS Natural Product

Natural Product: NPC198074

Natural Product ID:	NPC198074
Common Name:	(8S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-Dimethyloxiran-2-Yl]-4-Hydroxybutan-2-Yl]-11-Hydroxy-4,4,8,10,14-Pentamethyl-1,2,5,6,7,9,11,12,15,16-Decahydrocyclopenta[A]Phenanthren-3-One
IUPAC Name:	(8S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
Synonyms:
Molecular Formula:	C30H48O4
Standard InCHIKey:	GBJKHDVRXAVITG-VAIYFDFZSA-N
Standard InCHI:	InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22?,24?,25-,28+,29+,30+/m1/s1
Canonical SMILES:	O[C@H]1CC2=C(CC[C@@]2([C@@]2(C1[C@@]1(C)CCC(=O)C(C1CC2)(C)C)C)C)[C@@H](C[C@@H]([C@H]1OC1(C)C)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO30648	Alisma orientale	Species	Alismataceae	Eukaryota	Rhizomes	PMID[10560729]
NPO30648	Alisma orientale	Species	Alismataceae	Eukaryota		HerDing*
NPO10306	Alisma orienatale	Species	Alismataceae	Eukaryota		TM-MC*
NPO14364.1	Alisma plantago-aquatica subsp. orientale	Subspecies	Alismataceae	Eukaryota		TM-MC*
NPO3061	Alisma orientalis	Species	Alismataceae	Eukaryota		TM-MC*
NPO14364.1	Alisma plantago-aquatica subsp. orientale	Subspecies	Alismataceae	Eukaryota		TCMID*

Biological Activity

Activity Type	# Activity
IC50	1
Others	5
Potency	19

Activity Type	# Activity
Cell Line	1
Individual Protein	10
Organism	6
Others	8

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	13.2	%	10560729
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	21.3	%	10560729
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	36.3	%	10560729
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	108.9	%	10560729
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	108.2	%	10560729
NPT32	Organism	Mus musculus	Mus musculus	IC50	>	10000	nM	10560729
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		20596.2	nM	PubChem BioAssay data set
NPT65	Cell Line	HepG2	Homo sapiens	Potency		15848.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		10000	nM	PubChem BioAssay data set
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency		15848.9	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		20596.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		28183.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		31622.8	nM	PubChem BioAssay data set
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency		25118.9	nM	PubChem BioAssay data set
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency		28183.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29092.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		14581	nM	PubChem BioAssay data set
NPT160	Individual Protein	TAR DNA-binding protein 43	Homo sapiens	Potency		35481.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		7307.8	nM	PubChem BioAssay data set
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Potency		29092.9	nM	PubChem BioAssay data set
NPT446	Individual Protein	Rap guanine nucleotide exchange factor 3	Homo sapiens	Potency		79432.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		12589.3	nM	PubChem BioAssay data set
NPT446	Individual Protein	Rap guanine nucleotide exchange factor 3	Homo sapiens	Potency		17782.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		39810.7	nM	PubChem BioAssay data set

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 NPC198074 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	144
0.1-0.2	921
0.2-0.3	3074
0.3-0.4	6966
0.4-0.5	9353
0.5-0.6	3812
0.6-0.7	4620
0.7-0.8	1934
0.8-0.85	32
0.85-0.9	16
0.9-0.95	15
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC274046
0.9655	High Similarity	NPC473166
0.9444	High Similarity	NPC471777
0.9419	High Similarity	NPC241875
0.9419	High Similarity	NPC469314
0.9419	High Similarity	NPC469322
0.9419	High Similarity	NPC469317
0.9333	High Similarity	NPC37787
0.9333	High Similarity	NPC180557
0.9333	High Similarity	NPC473415
0.9333	High Similarity	NPC30677
0.9333	High Similarity	NPC469329
0.9149	High Similarity	NPC469316
0.9043	High Similarity	NPC476897
0.9043	High Similarity	NPC469327
0.9032	High Similarity	NPC471784
0.9032	High Similarity	NPC303777
0.8953	High Similarity	NPC86370
0.8866	High Similarity	NPC470587
0.8817	High Similarity	NPC471822
0.8804	High Similarity	NPC240617
0.8791	High Similarity	NPC473167
0.8778	High Similarity	NPC469319
0.8778	High Similarity	NPC229871
0.8776	High Similarity	NPC9457
0.8776	High Similarity	NPC473165
0.8776	High Similarity	NPC471783
0.866	High Similarity	NPC324001
0.8602	High Similarity	NPC67831
0.8602	High Similarity	NPC174051
0.8587	High Similarity	NPC262870
0.8542	High Similarity	NPC473176
0.8511	High Similarity	NPC473170
0.8495	Intermediate Similarity	NPC469315
0.8404	Intermediate Similarity	NPC318332
0.84	Intermediate Similarity	NPC473173
0.84	Intermediate Similarity	NPC469318
0.837	Intermediate Similarity	NPC77263
0.837	Intermediate Similarity	NPC250592
0.837	Intermediate Similarity	NPC32830
0.8352	Intermediate Similarity	NPC138756
0.83	Intermediate Similarity	NPC472655
0.8283	Intermediate Similarity	NPC471005
0.8242	Intermediate Similarity	NPC471737
0.8222	Intermediate Similarity	NPC473157
0.8191	Intermediate Similarity	NPC155304
0.8172	Intermediate Similarity	NPC469323
0.8172	Intermediate Similarity	NPC122116
0.8155	Intermediate Similarity	NPC470065
0.8152	Intermediate Similarity	NPC90652
0.8144	Intermediate Similarity	NPC272451
0.8132	Intermediate Similarity	NPC197823
0.81	Intermediate Similarity	NPC264048
0.81	Intermediate Similarity	NPC239716
0.8085	Intermediate Similarity	NPC136801
0.8065	Intermediate Similarity	NPC470417
0.8065	Intermediate Similarity	NPC474677
0.8065	Intermediate Similarity	NPC193360
0.8058	Intermediate Similarity	NPC41405
0.8043	Intermediate Similarity	NPC125399
0.8041	Intermediate Similarity	NPC91439
0.802	Intermediate Similarity	NPC149124
0.802	Intermediate Similarity	NPC75531
0.8019	Intermediate Similarity	NPC284915
0.8	Intermediate Similarity	NPC235704
0.7981	Intermediate Similarity	NPC5284
0.7979	Intermediate Similarity	NPC474245
0.7979	Intermediate Similarity	NPC31985
0.7979	Intermediate Similarity	NPC1015
0.7959	Intermediate Similarity	NPC474785
0.7959	Intermediate Similarity	NPC474938
0.7957	Intermediate Similarity	NPC202937
0.7938	Intermediate Similarity	NPC279974
0.7938	Intermediate Similarity	NPC200702
0.7917	Intermediate Similarity	NPC141497
0.7917	Intermediate Similarity	NPC107674
0.7917	Intermediate Similarity	NPC170220
0.7917	Intermediate Similarity	NPC12722
0.7905	Intermediate Similarity	NPC474229
0.79	Intermediate Similarity	NPC473174
0.79	Intermediate Similarity	NPC233012
0.79	Intermediate Similarity	NPC54909
0.7895	Intermediate Similarity	NPC85173
0.7895	Intermediate Similarity	NPC126993
0.7885	Intermediate Similarity	NPC87335
0.7885	Intermediate Similarity	NPC218853
0.7879	Intermediate Similarity	NPC470068
0.7879	Intermediate Similarity	NPC470067
0.7879	Intermediate Similarity	NPC470066
0.7879	Intermediate Similarity	NPC119036
0.7872	Intermediate Similarity	NPC230387
0.7872	Intermediate Similarity	NPC44181
0.787	Intermediate Similarity	NPC470493
0.787	Intermediate Similarity	NPC312824
0.787	Intermediate Similarity	NPC183580
0.7864	Intermediate Similarity	NPC131665
0.7864	Intermediate Similarity	NPC255387
0.7864	Intermediate Similarity	NPC144459
0.7857	Intermediate Similarity	NPC327788
0.7857	Intermediate Similarity	NPC230151
0.7849	Intermediate Similarity	NPC213412
0.7849	Intermediate Similarity	NPC73038
0.7849	Intermediate Similarity	NPC56588
0.7843	Intermediate Similarity	NPC471293
0.7835	Intermediate Similarity	NPC473172
0.7835	Intermediate Similarity	NPC159410
0.783	Intermediate Similarity	NPC234042
0.783	Intermediate Similarity	NPC152117
0.783	Intermediate Similarity	NPC470063
0.7826	Intermediate Similarity	NPC221758
0.7826	Intermediate Similarity	NPC59453
0.7822	Intermediate Similarity	NPC473163
0.7822	Intermediate Similarity	NPC477054
0.7812	Intermediate Similarity	NPC86266
0.7812	Intermediate Similarity	NPC212301
0.7812	Intermediate Similarity	NPC189520
0.7812	Intermediate Similarity	NPC110657
0.781	Intermediate Similarity	NPC250956
0.7802	Intermediate Similarity	NPC212083
0.7802	Intermediate Similarity	NPC151519
0.78	Intermediate Similarity	NPC83709
0.78	Intermediate Similarity	NPC167974
0.7789	Intermediate Similarity	NPC475921
0.7789	Intermediate Similarity	NPC474704
0.7789	Intermediate Similarity	NPC119416
0.7778	Intermediate Similarity	NPC247139
0.7778	Intermediate Similarity	NPC255589
0.7778	Intermediate Similarity	NPC170978
0.7778	Intermediate Similarity	NPC302471
0.7778	Intermediate Similarity	NPC9613
0.7778	Intermediate Similarity	NPC259788
0.7767	Intermediate Similarity	NPC173172
0.7767	Intermediate Similarity	NPC475414
0.7766	Intermediate Similarity	NPC475740
0.7766	Intermediate Similarity	NPC73064
0.7766	Intermediate Similarity	NPC474174
0.7766	Intermediate Similarity	NPC251808
0.7766	Intermediate Similarity	NPC99909
0.7757	Intermediate Similarity	NPC317210
0.7757	Intermediate Similarity	NPC255017
0.7755	Intermediate Similarity	NPC32118
0.7745	Intermediate Similarity	NPC191892
0.7742	Intermediate Similarity	NPC76518
0.7742	Intermediate Similarity	NPC470574
0.7742	Intermediate Similarity	NPC133954
0.7732	Intermediate Similarity	NPC477435
0.7732	Intermediate Similarity	NPC275809
0.7732	Intermediate Similarity	NPC136313
0.7732	Intermediate Similarity	NPC307335
0.7732	Intermediate Similarity	NPC133579
0.7732	Intermediate Similarity	NPC477436
0.7732	Intermediate Similarity	NPC474806
0.7732	Intermediate Similarity	NPC74855
0.7732	Intermediate Similarity	NPC86368
0.7727	Intermediate Similarity	NPC42673
0.7723	Intermediate Similarity	NPC470054
0.7723	Intermediate Similarity	NPC289670
0.7723	Intermediate Similarity	NPC477052
0.7723	Intermediate Similarity	NPC477051
0.7723	Intermediate Similarity	NPC477053
0.7717	Intermediate Similarity	NPC472743
0.7717	Intermediate Similarity	NPC132635
0.7717	Intermediate Similarity	NPC475726
0.7717	Intermediate Similarity	NPC472744
0.7714	Intermediate Similarity	NPC284828
0.7714	Intermediate Similarity	NPC5475
0.7714	Intermediate Similarity	NPC173905
0.7714	Intermediate Similarity	NPC472216
0.7714	Intermediate Similarity	NPC475065
0.7708	Intermediate Similarity	NPC111110
0.7708	Intermediate Similarity	NPC473269
0.7708	Intermediate Similarity	NPC46758
0.7708	Intermediate Similarity	NPC470589
0.7708	Intermediate Similarity	NPC474728
0.7708	Intermediate Similarity	NPC126369
0.7708	Intermediate Similarity	NPC472307
0.7708	Intermediate Similarity	NPC49320
0.7708	Intermediate Similarity	NPC471896
0.7706	Intermediate Similarity	NPC167606
0.7706	Intermediate Similarity	NPC140055
0.7706	Intermediate Similarity	NPC470492
0.7706	Intermediate Similarity	NPC286528
0.7706	Intermediate Similarity	NPC20302
0.77	Intermediate Similarity	NPC475876
0.77	Intermediate Similarity	NPC191565
0.7692	Intermediate Similarity	NPC475176
0.7692	Intermediate Similarity	NPC329048
0.7692	Intermediate Similarity	NPC330011
0.7692	Intermediate Similarity	NPC473284
0.7685	Intermediate Similarity	NPC477580
0.7684	Intermediate Similarity	NPC242864
0.7684	Intermediate Similarity	NPC255176
0.7684	Intermediate Similarity	NPC310752
0.7684	Intermediate Similarity	NPC292491
0.7684	Intermediate Similarity	NPC471722
0.7684	Intermediate Similarity	NPC53911
0.7677	Intermediate Similarity	NPC158371
0.7677	Intermediate Similarity	NPC471039
0.7677	Intermediate Similarity	NPC473164
0.7677	Intermediate Similarity	NPC204961

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC198074 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	148
0.1-0.2	1544
0.2-0.3	3777
0.3-0.4	2451
0.4-0.5	756
0.5-0.6	178
0.6-0.7	220
0.7-0.8	87
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
0.7826	Intermediate Similarity	NPD4786	Approved
0.7802	Intermediate Similarity	NPD3667	Approved
0.7706	Intermediate Similarity	NPD7115	Discovery
0.766	Intermediate Similarity	NPD3618	Phase 1
0.7604	Intermediate Similarity	NPD5328	Approved
0.7551	Intermediate Similarity	NPD6399	Phase 3
0.7547	Intermediate Similarity	NPD4061	Clinical (unspecified phase)
0.7475	Intermediate Similarity	NPD7748	Approved
0.7449	Intermediate Similarity	NPD7515	Phase 2
0.7449	Intermediate Similarity	NPD6079	Approved
0.7429	Intermediate Similarity	NPD6675	Approved
0.7429	Intermediate Similarity	NPD7128	Approved
0.7429	Intermediate Similarity	NPD6402	Approved
0.7429	Intermediate Similarity	NPD5739	Approved
0.7426	Intermediate Similarity	NPD4755	Approved
0.7391	Intermediate Similarity	NPD7525	Registered
0.7374	Intermediate Similarity	NPD4202	Approved
0.7368	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7339	Intermediate Similarity	NPD8297	Approved
0.729	Intermediate Similarity	NPD6881	Approved
0.729	Intermediate Similarity	NPD7320	Approved
0.729	Intermediate Similarity	NPD6899	Approved
0.7282	Intermediate Similarity	NPD4700	Approved
0.7282	Intermediate Similarity	NPD4696	Approved
0.7282	Intermediate Similarity	NPD5285	Approved
0.7282	Intermediate Similarity	NPD5286	Approved
0.7273	Intermediate Similarity	NPD8035	Phase 2
0.7273	Intermediate Similarity	NPD4808	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD8034	Phase 2
0.7273	Intermediate Similarity	NPD4809	Clinical (unspecified phase)
0.7263	Intermediate Similarity	NPD3133	Approved
0.7263	Intermediate Similarity	NPD3665	Phase 1
0.7263	Intermediate Similarity	NPD3668	Phase 3
0.7263	Intermediate Similarity	NPD3666	Approved
0.7255	Intermediate Similarity	NPD6083	Phase 2
0.7255	Intermediate Similarity	NPD6084	Phase 2
0.7255	Intermediate Similarity	NPD7902	Approved
0.7245	Intermediate Similarity	NPD4753	Phase 2
0.7241	Intermediate Similarity	NPD3699	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD3700	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD6373	Approved
0.7222	Intermediate Similarity	NPD6372	Approved
0.7196	Intermediate Similarity	NPD6412	Phase 2
0.7196	Intermediate Similarity	NPD5697	Approved
0.7196	Intermediate Similarity	NPD5701	Approved
0.7184	Intermediate Similarity	NPD7638	Approved
0.7158	Intermediate Similarity	NPD4788	Approved
0.7157	Intermediate Similarity	NPD5221	Approved
0.7157	Intermediate Similarity	NPD5222	Approved
0.7157	Intermediate Similarity	NPD4697	Phase 3
0.7157	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.7156	Intermediate Similarity	NPD5955	Clinical (unspecified phase)
0.7156	Intermediate Similarity	NPD7290	Approved
0.7156	Intermediate Similarity	NPD6883	Approved
0.7156	Intermediate Similarity	NPD7102	Approved
0.7143	Intermediate Similarity	NPD5224	Approved
0.7143	Intermediate Similarity	NPD5211	Phase 2
0.7143	Intermediate Similarity	NPD5225	Approved
0.7143	Intermediate Similarity	NPD5226	Approved
0.7143	Intermediate Similarity	NPD4633	Approved
0.7143	Intermediate Similarity	NPD6117	Approved
0.7115	Intermediate Similarity	NPD7640	Approved
0.7115	Intermediate Similarity	NPD7639	Approved
0.7113	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD7645	Phase 2
0.7091	Intermediate Similarity	NPD6650	Approved
0.7091	Intermediate Similarity	NPD8130	Phase 1
0.7091	Intermediate Similarity	NPD6847	Approved
0.7091	Intermediate Similarity	NPD6869	Approved
0.7091	Intermediate Similarity	NPD6649	Approved
0.7091	Intermediate Similarity	NPD6617	Approved
0.7087	Intermediate Similarity	NPD5173	Approved
0.7075	Intermediate Similarity	NPD5174	Approved
0.7075	Intermediate Similarity	NPD5175	Approved
0.7065	Intermediate Similarity	NPD6116	Phase 1
0.7064	Intermediate Similarity	NPD6012	Approved
0.7064	Intermediate Similarity	NPD6014	Approved
0.7064	Intermediate Similarity	NPD6013	Approved
0.7048	Intermediate Similarity	NPD4159	Approved
0.7048	Intermediate Similarity	NPD5223	Approved
0.7045	Intermediate Similarity	NPD4267	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD3703	Phase 2
0.7027	Intermediate Similarity	NPD6882	Approved
0.7019	Intermediate Similarity	NPD4225	Approved
0.7009	Intermediate Similarity	NPD5141	Approved
0.7	Intermediate Similarity	NPD4634	Approved
0.6989	Remote Similarity	NPD3617	Approved
0.6989	Remote Similarity	NPD6114	Approved
0.6989	Remote Similarity	NPD6115	Approved
0.6989	Remote Similarity	NPD6118	Approved
0.6989	Remote Similarity	NPD6697	Approved
0.6981	Remote Similarity	NPD7632	Discontinued
0.6972	Remote Similarity	NPD6011	Approved
0.697	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD4245	Approved
0.6966	Remote Similarity	NPD4244	Approved
0.6964	Remote Similarity	NPD4632	Approved
0.6961	Remote Similarity	NPD7900	Approved
0.6961	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD4767	Approved
0.6944	Remote Similarity	NPD6008	Approved
0.6944	Remote Similarity	NPD4768	Approved
0.6939	Remote Similarity	NPD7521	Approved
0.6939	Remote Similarity	NPD7334	Approved
0.6939	Remote Similarity	NPD6684	Approved
0.6939	Remote Similarity	NPD6409	Approved
0.6939	Remote Similarity	NPD7146	Approved
0.6939	Remote Similarity	NPD5330	Approved
0.6937	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6932	Remote Similarity	NPD5360	Phase 3
0.6932	Remote Similarity	NPD5361	Clinical (unspecified phase)
0.693	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6916	Remote Similarity	NPD4754	Approved
0.6897	Remote Similarity	NPD6319	Approved
0.6897	Remote Similarity	NPD6059	Approved
0.6897	Remote Similarity	NPD6054	Approved
0.6893	Remote Similarity	NPD5210	Approved
0.6893	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD5695	Phase 3
0.6893	Remote Similarity	NPD4629	Approved
0.6881	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD4221	Approved
0.6875	Remote Similarity	NPD4223	Phase 3
0.6869	Remote Similarity	NPD7524	Approved
0.6857	Remote Similarity	NPD5696	Approved
0.6854	Remote Similarity	NPD3698	Phase 2
0.6848	Remote Similarity	NPD7339	Approved
0.6848	Remote Similarity	NPD6942	Approved
0.6837	Remote Similarity	NPD5329	Approved
0.6818	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD4730	Approved
0.6818	Remote Similarity	NPD5128	Approved
0.6818	Remote Similarity	NPD4729	Approved
0.68	Remote Similarity	NPD6903	Approved
0.68	Remote Similarity	NPD5737	Approved
0.68	Remote Similarity	NPD6672	Approved
0.678	Remote Similarity	NPD6370	Approved
0.6778	Remote Similarity	NPD4789	Approved
0.6774	Remote Similarity	NPD6933	Approved
0.6774	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6771	Remote Similarity	NPD4139	Approved
0.6771	Remote Similarity	NPD4692	Approved
0.6768	Remote Similarity	NPD5279	Phase 3
0.6765	Remote Similarity	NPD6411	Approved
0.675	Remote Similarity	NPD7507	Approved
0.6735	Remote Similarity	NPD4197	Approved
0.6723	Remote Similarity	NPD7604	Phase 2
0.6696	Remote Similarity	NPD5248	Approved
0.6696	Remote Similarity	NPD5249	Phase 3
0.6696	Remote Similarity	NPD5247	Approved
0.6696	Remote Similarity	NPD5250	Approved
0.6696	Remote Similarity	NPD6274	Approved
0.6696	Remote Similarity	NPD5251	Approved
0.6695	Remote Similarity	NPD6015	Approved
0.6695	Remote Similarity	NPD6016	Approved
0.6667	Remote Similarity	NPD7100	Approved
0.6667	Remote Similarity	NPD4695	Discontinued
0.6667	Remote Similarity	NPD7492	Approved
0.6667	Remote Similarity	NPD6686	Approved
0.6667	Remote Similarity	NPD7101	Approved
0.6667	Remote Similarity	NPD8133	Approved
0.6667	Remote Similarity	NPD4748	Discontinued
0.6639	Remote Similarity	NPD7736	Approved
0.6639	Remote Similarity	NPD5988	Approved
0.6638	Remote Similarity	NPD6009	Approved
0.6637	Remote Similarity	NPD5216	Approved
0.6637	Remote Similarity	NPD5217	Approved
0.6637	Remote Similarity	NPD5215	Approved
0.6633	Remote Similarity	NPD6695	Phase 3
0.6632	Remote Similarity	NPD3671	Phase 1
0.6612	Remote Similarity	NPD6616	Approved
0.66	Remote Similarity	NPD4689	Approved
0.66	Remote Similarity	NPD4519	Discontinued
0.66	Remote Similarity	NPD4693	Phase 3
0.66	Remote Similarity	NPD5205	Approved
0.66	Remote Similarity	NPD6098	Approved
0.66	Remote Similarity	NPD4688	Approved
0.66	Remote Similarity	NPD4138	Approved
0.66	Remote Similarity	NPD4623	Approved
0.66	Remote Similarity	NPD4690	Approved
0.6591	Remote Similarity	NPD3171	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD7319	Approved
0.6583	Remote Similarity	NPD8328	Phase 3
0.6581	Remote Similarity	NPD6335	Approved
0.6569	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6569	Remote Similarity	NPD6080	Approved
0.6569	Remote Similarity	NPD6904	Approved
0.6569	Remote Similarity	NPD6101	Approved
0.6569	Remote Similarity	NPD6673	Approved
0.6569	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6566	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6559	Remote Similarity	NPD6926	Approved
0.6559	Remote Similarity	NPD6924	Approved
0.6557	Remote Similarity	NPD7078	Approved
0.6557	Remote Similarity	NPD8293	Discontinued
0.6555	Remote Similarity	NPD6908	Approved
0.6555	Remote Similarity	NPD5983	Phase 2
0.6555	Remote Similarity	NPD6909	Approved

Structure

CID198074 OpenBabel06191715582D 34 38 0 0 1 0 0 0 0 0999 V2000 -4.1134 -0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 0.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 1.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8851 -0.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9356 -0.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 1.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 -1.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 -1.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 2.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 -1.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2911 0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 0.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2911 -0.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4689 -0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 1.4256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1134 1.4241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6465 0.9500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4694 2.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 0.9504 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.9356 0.9494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4694 1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4103 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 1.4254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8232 -0.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8221 2.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1134 2.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3131 2.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8851 0.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 27 1 0 0 0 0 7 29 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 1 1 6 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 29 1 0 0 0 0 20 24 1 0 0 0 0 20 31 1 6 0 0 0 21 32 1 1 0 0 0 22 26 1 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 33 2 0 0 0 0 24 28 1 0 0 0 0 24 30 1 0 0 0 0 25 21 1 6 0 0 0 25 27 1 0 0 0 0 25 34 1 0 0 0 0 27 34 1 0 0 0 0 28 6 1 6 0 0 0 29 30 1 1 0 0 0 30 8 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44144281
ChEMBL	CHEMBL421220
ZINC

Physicochemical Properties

Molecular Weight:	472.36
ALogP:	1.6414
MLogP:	4.32
XLogP:	4.929
# Rotatable Bonds:	14
Polar Surface Area:	70.06
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	34

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