NPASS Natural Product

Natural Product: NPC95990

Natural Product ID:	NPC95990
Common Name:	[(2S,3S,4S,5S,6S)-6-[[(8S,9S,13R,14S,17R)-17-Ethenyl-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-4,5-Dihydroxy-2-Methyloxan-3-Yl] Acetate
IUPAC Name:	[(2S,3S,4S,5S,6S)-6-[[(8S,9S,13R,14S,17R)-17-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
Synonyms:
Molecular Formula:	C28H38O6
Standard InCHIKey:	UXBIARQZTGMDEG-BPFDGQAPSA-N
Standard InCHI:	InChI=1S/C28H38O6/c1-5-18-7-11-23-22-9-6-17-14-19(8-10-20(17)21(22)12-13-28(18,23)4)34-27-25(31)24(30)26(15(2)32-27)33-16(3)29/h5,8,10,14-15,18,21-27,30-31H,1,6-7,9,11-13H2,2-4H3/t15-,18-,21+,22+,23-,24-,25-,26+,27-,28+/m0/s1
Canonical SMILES:	C=C[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)OC(=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
NPO32820	octocorals	NA	NA	NA				PMID[10579868]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2540	Organism	Balanus amphitrite	Balanus amphitrite	LD100	=	100	ug/ml	22672798

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 NPC95990 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	229
0.1-0.2	982
0.2-0.3	1979
0.3-0.4	3634
0.4-0.5	6522
0.5-0.6	5978
0.6-0.7	7497
0.7-0.8	3813
0.8-0.85	228
0.85-0.9	27
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8968	High Similarity	NPC327694
0.891	High Similarity	NPC318472
0.8904	High Similarity	NPC96447
0.8903	High Similarity	NPC326278
0.8874	High Similarity	NPC469699
0.8742	High Similarity	NPC77310
0.8684	High Similarity	NPC476452
0.863	High Similarity	NPC164743
0.8609	High Similarity	NPC220006
0.8609	High Similarity	NPC44452
0.8609	High Similarity	NPC181452
0.8591	High Similarity	NPC272619
0.8591	High Similarity	NPC286245
0.8562	High Similarity	NPC286809
0.8553	High Similarity	NPC183380
0.8543	High Similarity	NPC159697
0.8543	High Similarity	NPC130959
0.8543	High Similarity	NPC474795
0.8543	High Similarity	NPC303013
0.8543	High Similarity	NPC474834
0.8543	High Similarity	NPC474940
0.8543	High Similarity	NPC117788
0.8543	High Similarity	NPC474856
0.8543	High Similarity	NPC290902
0.8543	High Similarity	NPC291326
0.8523	High Similarity	NPC471065
0.8523	High Similarity	NPC253015
0.8487	Intermediate Similarity	NPC474893
0.8487	Intermediate Similarity	NPC475940
0.8456	Intermediate Similarity	NPC204644
0.8442	Intermediate Similarity	NPC302610
0.8431	Intermediate Similarity	NPC158635
0.8431	Intermediate Similarity	NPC229882
0.8411	Intermediate Similarity	NPC471608
0.84	Intermediate Similarity	NPC471667
0.84	Intermediate Similarity	NPC79429
0.84	Intermediate Similarity	NPC217635
0.84	Intermediate Similarity	NPC471063
0.8389	Intermediate Similarity	NPC246947
0.8387	Intermediate Similarity	NPC200645
0.8387	Intermediate Similarity	NPC106669
0.8387	Intermediate Similarity	NPC475227
0.8375	Intermediate Similarity	NPC25889
0.8365	Intermediate Similarity	NPC115624
0.8355	Intermediate Similarity	NPC175275
0.8355	Intermediate Similarity	NPC97240
0.8354	Intermediate Similarity	NPC478269
0.8344	Intermediate Similarity	NPC11411
0.8344	Intermediate Similarity	NPC43508
0.8344	Intermediate Similarity	NPC476301
0.8333	Intermediate Similarity	NPC470950
0.8333	Intermediate Similarity	NPC185307
0.8323	Intermediate Similarity	NPC478268
0.8323	Intermediate Similarity	NPC474442
0.8323	Intermediate Similarity	NPC222531
0.8322	Intermediate Similarity	NPC76871
0.8301	Intermediate Similarity	NPC308178
0.8301	Intermediate Similarity	NPC220282
0.8301	Intermediate Similarity	NPC179809
0.8289	Intermediate Similarity	NPC205796
0.8289	Intermediate Similarity	NPC276753
0.8288	Intermediate Similarity	NPC476411
0.8288	Intermediate Similarity	NPC187194
0.8278	Intermediate Similarity	NPC129417
0.8278	Intermediate Similarity	NPC133251
0.8278	Intermediate Similarity	NPC283995
0.8278	Intermediate Similarity	NPC470235
0.8278	Intermediate Similarity	NPC164183
0.8272	Intermediate Similarity	NPC475621
0.8269	Intermediate Similarity	NPC245615
0.8269	Intermediate Similarity	NPC299706
0.8269	Intermediate Similarity	NPC115466
0.8269	Intermediate Similarity	NPC61604
0.8267	Intermediate Similarity	NPC476356
0.8267	Intermediate Similarity	NPC60249
0.825	Intermediate Similarity	NPC152424
0.825	Intermediate Similarity	NPC100465
0.825	Intermediate Similarity	NPC478267
0.8243	Intermediate Similarity	NPC124149
0.8235	Intermediate Similarity	NPC114505
0.8235	Intermediate Similarity	NPC224674
0.8235	Intermediate Similarity	NPC193473
0.8235	Intermediate Similarity	NPC15956
0.8235	Intermediate Similarity	NPC31325
0.8235	Intermediate Similarity	NPC275284
0.8235	Intermediate Similarity	NPC213074
0.8228	Intermediate Similarity	NPC228357
0.8228	Intermediate Similarity	NPC10945
0.8224	Intermediate Similarity	NPC235195
0.8224	Intermediate Similarity	NPC271607
0.8224	Intermediate Similarity	NPC280717
0.8224	Intermediate Similarity	NPC22150
0.8224	Intermediate Similarity	NPC279298
0.8224	Intermediate Similarity	NPC38041
0.8224	Intermediate Similarity	NPC19862
0.8221	Intermediate Similarity	NPC208818
0.8212	Intermediate Similarity	NPC302286
0.8212	Intermediate Similarity	NPC237872
0.8212	Intermediate Similarity	NPC46092
0.8212	Intermediate Similarity	NPC263397
0.8212	Intermediate Similarity	NPC88754
0.8212	Intermediate Similarity	NPC116104
0.8205	Intermediate Similarity	NPC21902
0.8205	Intermediate Similarity	NPC233467
0.82	Intermediate Similarity	NPC108674
0.82	Intermediate Similarity	NPC472792
0.82	Intermediate Similarity	NPC472791
0.82	Intermediate Similarity	NPC472711
0.8194	Intermediate Similarity	NPC145527
0.8194	Intermediate Similarity	NPC182368
0.8194	Intermediate Similarity	NPC145979
0.8194	Intermediate Similarity	NPC469706
0.8194	Intermediate Similarity	NPC295970
0.8194	Intermediate Similarity	NPC214326
0.8194	Intermediate Similarity	NPC470619
0.8194	Intermediate Similarity	NPC270849
0.8194	Intermediate Similarity	NPC208785
0.8194	Intermediate Similarity	NPC260781
0.8194	Intermediate Similarity	NPC185955
0.8194	Intermediate Similarity	NPC225815
0.8194	Intermediate Similarity	NPC147224
0.8194	Intermediate Similarity	NPC218041
0.8194	Intermediate Similarity	NPC26653
0.8194	Intermediate Similarity	NPC9933
0.8194	Intermediate Similarity	NPC470618
0.8194	Intermediate Similarity	NPC469707
0.8193	Intermediate Similarity	NPC475244
0.8188	Intermediate Similarity	NPC156376
0.8187	Intermediate Similarity	NPC269668
0.8182	Intermediate Similarity	NPC270751
0.8176	Intermediate Similarity	NPC471878
0.8176	Intermediate Similarity	NPC475628
0.817	Intermediate Similarity	NPC37838
0.817	Intermediate Similarity	NPC320734
0.817	Intermediate Similarity	NPC112861
0.8158	Intermediate Similarity	NPC478240
0.8146	Intermediate Similarity	NPC302506
0.8141	Intermediate Similarity	NPC269914
0.8141	Intermediate Similarity	NPC478249
0.8141	Intermediate Similarity	NPC475379
0.8138	Intermediate Similarity	NPC472024
0.8138	Intermediate Similarity	NPC249425
0.8138	Intermediate Similarity	NPC80600
0.8137	Intermediate Similarity	NPC7191
0.8137	Intermediate Similarity	NPC149873
0.8133	Intermediate Similarity	NPC475197
0.8133	Intermediate Similarity	NPC195972
0.8133	Intermediate Similarity	NPC472794
0.8133	Intermediate Similarity	NPC106944
0.8133	Intermediate Similarity	NPC473467
0.8133	Intermediate Similarity	NPC473049
0.8129	Intermediate Similarity	NPC273358
0.8129	Intermediate Similarity	NPC298647
0.8125	Intermediate Similarity	NPC173726
0.8125	Intermediate Similarity	NPC241600
0.8121	Intermediate Similarity	NPC138738
0.8121	Intermediate Similarity	NPC470413
0.8117	Intermediate Similarity	NPC39657
0.8113	Intermediate Similarity	NPC478248
0.8113	Intermediate Similarity	NPC163635
0.811	Intermediate Similarity	NPC471860
0.8108	Intermediate Similarity	NPC79957
0.8105	Intermediate Similarity	NPC138915
0.8105	Intermediate Similarity	NPC252292
0.8105	Intermediate Similarity	NPC18979
0.8105	Intermediate Similarity	NPC34927
0.8105	Intermediate Similarity	NPC34587
0.8105	Intermediate Similarity	NPC100998
0.8105	Intermediate Similarity	NPC476382
0.8092	Intermediate Similarity	NPC478239
0.8092	Intermediate Similarity	NPC477898
0.8092	Intermediate Similarity	NPC278961
0.8092	Intermediate Similarity	NPC113680
0.8092	Intermediate Similarity	NPC469367
0.8089	Intermediate Similarity	NPC59692
0.8085	Intermediate Similarity	NPC476142
0.8082	Intermediate Similarity	NPC9912
0.8079	Intermediate Similarity	NPC138149
0.8079	Intermediate Similarity	NPC471908
0.8079	Intermediate Similarity	NPC186406
0.8079	Intermediate Similarity	NPC210192
0.8077	Intermediate Similarity	NPC475224
0.8077	Intermediate Similarity	NPC98624
0.8077	Intermediate Similarity	NPC24425
0.8071	Intermediate Similarity	NPC469412
0.8071	Intermediate Similarity	NPC198734
0.8067	Intermediate Similarity	NPC183781
0.8065	Intermediate Similarity	NPC96930
0.8065	Intermediate Similarity	NPC32017
0.8056	Intermediate Similarity	NPC186889
0.8054	Intermediate Similarity	NPC138350
0.8054	Intermediate Similarity	NPC52277
0.8054	Intermediate Similarity	NPC177035
0.8054	Intermediate Similarity	NPC3293
0.8054	Intermediate Similarity	NPC40664
0.8054	Intermediate Similarity	NPC37468
0.8054	Intermediate Similarity	NPC199459
0.8054	Intermediate Similarity	NPC165482
0.8054	Intermediate Similarity	NPC197723
0.8052	Intermediate Similarity	NPC74320

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC95990 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	240
0.1-0.2	786
0.2-0.3	1513
0.3-0.4	2527
0.4-0.5	2140
0.5-0.6	1155
0.6-0.7	653
0.7-0.8	138
0.8-0.85	8
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8531	High Similarity	NPD4140	Approved
0.8446	Intermediate Similarity	NPD6674	Discontinued
0.8435	Intermediate Similarity	NPD5762	Approved
0.8435	Intermediate Similarity	NPD5763	Approved
0.8345	Intermediate Similarity	NPD5735	Approved
0.8028	Intermediate Similarity	NPD5327	Phase 3
0.8025	Intermediate Similarity	NPD8127	Discontinued
0.8025	Intermediate Similarity	NPD7199	Phase 2
0.8	Intermediate Similarity	NPD7228	Approved
0.7987	Intermediate Similarity	NPD8455	Phase 2
0.7925	Intermediate Similarity	NPD37	Approved
0.7919	Intermediate Similarity	NPD6353	Approved
0.7888	Intermediate Similarity	NPD4967	Phase 2
0.7888	Intermediate Similarity	NPD4965	Approved
0.7888	Intermediate Similarity	NPD4966	Approved
0.7885	Intermediate Similarity	NPD6273	Approved
0.7867	Intermediate Similarity	NPD7097	Phase 1
0.7838	Intermediate Similarity	NPD8032	Phase 2
0.7829	Intermediate Similarity	NPD7266	Discontinued
0.7823	Intermediate Similarity	NPD7095	Approved
0.7821	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7818	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7811	Intermediate Similarity	NPD7240	Approved
0.7791	Intermediate Similarity	NPD6234	Discontinued
0.7785	Intermediate Similarity	NPD3620	Phase 2
0.7785	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD4060	Phase 1
0.7727	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7687	Intermediate Similarity	NPD2861	Phase 2
0.7687	Intermediate Similarity	NPD5736	Approved
0.7682	Intermediate Similarity	NPD6653	Approved
0.7671	Intermediate Similarity	NPD3094	Phase 2
0.7639	Intermediate Similarity	NPD1091	Approved
0.7619	Intermediate Similarity	NPD4624	Approved
0.7616	Intermediate Similarity	NPD8312	Approved
0.7616	Intermediate Similarity	NPD6355	Discontinued
0.7616	Intermediate Similarity	NPD8313	Approved
0.758	Intermediate Similarity	NPD5058	Phase 3
0.7564	Intermediate Similarity	NPD4110	Phase 3
0.7564	Intermediate Similarity	NPD4628	Phase 3
0.7564	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7518	Intermediate Similarity	NPD7157	Approved
0.7517	Intermediate Similarity	NPD3705	Approved
0.7517	Intermediate Similarity	NPD3092	Approved
0.75	Intermediate Similarity	NPD7685	Pre-registration
0.75	Intermediate Similarity	NPD5126	Approved
0.75	Intermediate Similarity	NPD5125	Phase 3
0.7484	Intermediate Similarity	NPD7446	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD8651	Approved
0.7483	Intermediate Similarity	NPD6663	Approved
0.7469	Intermediate Similarity	NPD7028	Phase 2
0.7453	Intermediate Similarity	NPD1653	Approved
0.7429	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD4908	Phase 1
0.7379	Intermediate Similarity	NPD3095	Discontinued
0.7368	Intermediate Similarity	NPD6233	Phase 2
0.7361	Intermediate Similarity	NPD3091	Approved
0.7355	Intermediate Similarity	NPD4108	Discontinued
0.7326	Intermediate Similarity	NPD5844	Phase 1
0.732	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD1613	Approved
0.7312	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD6798	Discontinued
0.7301	Intermediate Similarity	NPD7458	Discontinued
0.7299	Intermediate Similarity	NPD6559	Discontinued
0.729	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD4538	Approved
0.729	Intermediate Similarity	NPD4536	Approved
0.7273	Intermediate Similarity	NPD5124	Phase 1
0.7273	Intermediate Similarity	NPD3657	Discovery
0.7273	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD6005	Phase 3
0.7261	Intermediate Similarity	NPD6004	Phase 3
0.7261	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD6002	Phase 3
0.7261	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD5588	Approved
0.7241	Intermediate Similarity	NPD7741	Discontinued
0.7237	Intermediate Similarity	NPD3027	Phase 3
0.7235	Intermediate Similarity	NPD7315	Approved
0.7235	Intermediate Similarity	NPD3787	Discontinued
0.7235	Intermediate Similarity	NPD3051	Approved
0.7233	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD6362	Approved
0.7197	Intermediate Similarity	NPD2438	Suspended
0.7195	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD5691	Approved
0.7192	Intermediate Similarity	NPD5585	Approved
0.7192	Intermediate Similarity	NPD1357	Approved
0.719	Intermediate Similarity	NPD7985	Registered
0.7184	Intermediate Similarity	NPD7074	Phase 3
0.7183	Intermediate Similarity	NPD5535	Approved
0.7183	Intermediate Similarity	NPD7843	Approved
0.7178	Intermediate Similarity	NPD5699	Approved
0.7178	Intermediate Similarity	NPD4727	Phase 1
0.7174	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD1652	Phase 2
0.7152	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD4481	Phase 3
0.7143	Intermediate Similarity	NPD2684	Approved
0.7143	Intermediate Similarity	NPD4626	Approved
0.7143	Intermediate Similarity	NPD1778	Approved
0.7135	Intermediate Similarity	NPD7229	Phase 3
0.7134	Intermediate Similarity	NPD7033	Discontinued
0.7134	Intermediate Similarity	NPD5960	Phase 3
0.7133	Intermediate Similarity	NPD1283	Approved
0.7133	Intermediate Similarity	NPD6696	Suspended
0.7126	Intermediate Similarity	NPD7819	Suspended
0.7126	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD7054	Approved
0.7125	Intermediate Similarity	NPD8166	Discontinued
0.7125	Intermediate Similarity	NPD7982	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD4625	Phase 3
0.7117	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD1608	Approved
0.7112	Intermediate Similarity	NPD7680	Approved
0.7108	Intermediate Similarity	NPD6677	Suspended
0.7101	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD7833	Phase 2
0.7101	Intermediate Similarity	NPD7831	Phase 2
0.7097	Intermediate Similarity	NPD2979	Phase 3
0.7093	Intermediate Similarity	NPD2969	Approved
0.7093	Intermediate Similarity	NPD2970	Approved
0.7089	Intermediate Similarity	NPD6100	Approved
0.7089	Intermediate Similarity	NPD6099	Approved
0.7086	Intermediate Similarity	NPD7472	Approved
0.7079	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD1611	Approved
0.7047	Intermediate Similarity	NPD1610	Phase 2
0.7041	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD5647	Approved
0.7027	Intermediate Similarity	NPD3019	Approved
0.7024	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD3892	Phase 2
0.7018	Intermediate Similarity	NPD4666	Phase 3
0.7006	Intermediate Similarity	NPD4097	Suspended
0.7006	Intermediate Similarity	NPD4579	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD7251	Discontinued
0.7	Intermediate Similarity	NPD5958	Discontinued
0.7	Intermediate Similarity	NPD4534	Discontinued
0.7	Intermediate Similarity	NPD2424	Discontinued
0.6993	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.698	Remote Similarity	NPD3496	Discontinued
0.6975	Remote Similarity	NPD2677	Approved
0.6971	Remote Similarity	NPD7799	Discontinued
0.6971	Remote Similarity	NPD3751	Discontinued
0.6971	Remote Similarity	NPD3818	Discontinued
0.6968	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD7808	Phase 3
0.6966	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD5709	Phase 3
0.6959	Remote Similarity	NPD6315	Phase 2
0.6954	Remote Similarity	NPD2489	Approved
0.6954	Remote Similarity	NPD27	Approved
0.6954	Remote Similarity	NPD4749	Approved
0.6954	Remote Similarity	NPD4359	Approved
0.6949	Remote Similarity	NPD6797	Phase 2
0.6943	Remote Similarity	NPD4340	Discontinued
0.6933	Remote Similarity	NPD6667	Approved
0.6933	Remote Similarity	NPD6666	Approved
0.6933	Remote Similarity	NPD1281	Approved
0.6927	Remote Similarity	NPD7313	Approved
0.6927	Remote Similarity	NPD7311	Approved
0.6927	Remote Similarity	NPD7312	Approved
0.6927	Remote Similarity	NPD7310	Approved
0.6923	Remote Similarity	NPD4062	Phase 3
0.6923	Remote Similarity	NPD5760	Phase 2
0.6923	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD5761	Phase 2
0.6918	Remote Similarity	NPD4198	Discontinued
0.6914	Remote Similarity	NPD7003	Approved
0.6913	Remote Similarity	NPD6516	Phase 2
0.6913	Remote Similarity	NPD2932	Approved
0.6913	Remote Similarity	NPD4059	Approved
0.6913	Remote Similarity	NPD5846	Approved
0.6913	Remote Similarity	NPD17	Approved
0.6906	Remote Similarity	NPD4663	Approved
0.6906	Remote Similarity	NPD8434	Phase 2
0.6905	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD7075	Discontinued
0.6899	Remote Similarity	NPD2157	Approved
0.6897	Remote Similarity	NPD5283	Phase 1
0.6894	Remote Similarity	NPD7037	Approved
0.6889	Remote Similarity	NPD7309	Approved
0.6875	Remote Similarity	NPD6620	Discovery
0.6875	Remote Similarity	NPD6032	Approved
0.6868	Remote Similarity	NPD7906	Approved
0.6867	Remote Similarity	NPD3026	Approved
0.6867	Remote Similarity	NPD3023	Approved
0.6867	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD5714	Approved
0.6859	Remote Similarity	NPD6812	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD7294	Phase 1
0.6856	Remote Similarity	NPD7783	Phase 2

Structure

NPC95990 OpenBabel07101718192D 34 38 0 0 1 0 0 0 0 0999 V2000 9.1664 4.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5215 3.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1883 4.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4670 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 3.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 3 16 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 2 0 0 0 0 10 20 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 28 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 2 1 1 0 0 0 15 26 1 0 0 0 0 15 32 1 0 0 0 0 16 29 2 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 18 28 1 1 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 21 12 1 1 0 0 0 21 22 1 0 0 0 0 22 9 1 6 0 0 0 22 23 1 0 0 0 0 23 28 1 1 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 1 0 0 0 25 27 1 0 0 0 0 25 31 1 6 0 0 0 26 33 1 1 0 0 0 27 32 1 0 0 0 0 27 34 1 6 0 0 0 28 4 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	21672234
ChEMBL	CHEMBL481441
ZINC

Physicochemical Properties

Molecular Weight:	470.27
ALogP:	0.3898
MLogP:	3.88
XLogP:	7.766
# Rotatable Bonds:	10
Polar Surface Area:	85.22
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	34

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