NPASS Natural Product

Natural Product: NPC475427

Natural Product ID:	NPC475427
Common Name:	(+)-(20S)-2Alpha-Hydroxy-20-(Dimethylamino)-3Beta-Phthalimido-5 Alpha-Pregnan-4Beta-Yl Acetate
IUPAC Name:	[(2R,3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
Synonyms:
Molecular Formula:	C33H46N2O5
Standard InCHIKey:	YUUHBLRWEZLNID-WASWYHNUSA-N
Standard InCHI:	InChI=1S/C33H46N2O5/c1-18(34(5)6)23-13-14-24-22-11-12-26-29(40-19(2)36)28(35-30(38)20-9-7-8-10-21(20)31(35)39)27(37)17-33(26,4)25(22)15-16-32(23,24)3/h7-10,18,22-29,37H,11-17H2,1-6H3/t18-,22-,23+,24-,25-,26-,27+,28-,29+,32+,33+/m0/s1
Canonical SMILES:	CC(=O)O[C@H]1[C@H]([C@H](O)C[C@]2([C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)N1C(=O)c2c(C1=O)cccc2
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
NPO4994	Pachysandra procumbens	Species	Buxaceae	Eukaryota				PMID[9784163]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Protein Complex	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3844	Protein Complex	Anti-estrogen binding site (AEBS)	Homo sapiens	IC50	=	6800	nM	23249297

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 NPC475427 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	155
0.1-0.2	778
0.2-0.3	1705
0.3-0.4	4369
0.4-0.5	15285
0.5-0.6	7681
0.6-0.7	886
0.7-0.8	29
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9	High Similarity	NPC73644
0.7722	Intermediate Similarity	NPC473962
0.7529	Intermediate Similarity	NPC275839
0.7452	Intermediate Similarity	NPC79698
0.7404	Intermediate Similarity	NPC473486
0.7404	Intermediate Similarity	NPC475316
0.7356	Intermediate Similarity	NPC35390
0.7356	Intermediate Similarity	NPC473781
0.7356	Intermediate Similarity	NPC470631
0.733	Intermediate Similarity	NPC36607
0.7247	Intermediate Similarity	NPC472574
0.7222	Intermediate Similarity	NPC126458
0.7209	Intermediate Similarity	NPC470274
0.7193	Intermediate Similarity	NPC94602
0.7173	Intermediate Similarity	NPC205
0.7173	Intermediate Similarity	NPC184195
0.7173	Intermediate Similarity	NPC281470
0.7173	Intermediate Similarity	NPC172769
0.7173	Intermediate Similarity	NPC166521
0.7173	Intermediate Similarity	NPC124690
0.7151	Intermediate Similarity	NPC253738
0.7135	Intermediate Similarity	NPC476750
0.7127	Intermediate Similarity	NPC30171
0.7076	Intermediate Similarity	NPC260194
0.7041	Intermediate Similarity	NPC161069
0.7033	Intermediate Similarity	NPC476749
0.7031	Intermediate Similarity	NPC163578
0.7031	Intermediate Similarity	NPC108276
0.7	Intermediate Similarity	NPC471516
0.7	Intermediate Similarity	NPC475128
0.6994	Remote Similarity	NPC212799
0.6979	Remote Similarity	NPC40539
0.6957	Remote Similarity	NPC223590
0.6954	Remote Similarity	NPC475489
0.6946	Remote Similarity	NPC48929
0.6942	Remote Similarity	NPC473837
0.6936	Remote Similarity	NPC473541
0.6923	Remote Similarity	NPC475373
0.6923	Remote Similarity	NPC140311
0.6879	Remote Similarity	NPC138775
0.6857	Remote Similarity	NPC106593
0.6848	Remote Similarity	NPC69496
0.6826	Remote Similarity	NPC233910
0.6826	Remote Similarity	NPC245836
0.6825	Remote Similarity	NPC473667
0.6815	Remote Similarity	NPC473573
0.6805	Remote Similarity	NPC478140
0.6802	Remote Similarity	NPC476978
0.68	Remote Similarity	NPC473602
0.68	Remote Similarity	NPC475223
0.6788	Remote Similarity	NPC327699
0.6782	Remote Similarity	NPC475122
0.6766	Remote Similarity	NPC475448
0.6766	Remote Similarity	NPC246983
0.6763	Remote Similarity	NPC5620
0.676	Remote Similarity	NPC472657
0.676	Remote Similarity	NPC472658
0.6752	Remote Similarity	NPC246904
0.675	Remote Similarity	NPC471512
0.6746	Remote Similarity	NPC203486
0.6743	Remote Similarity	NPC96903
0.6743	Remote Similarity	NPC472571
0.6743	Remote Similarity	NPC177940
0.6743	Remote Similarity	NPC29704
0.6743	Remote Similarity	NPC472568
0.6743	Remote Similarity	NPC476973
0.6743	Remote Similarity	NPC472575
0.6743	Remote Similarity	NPC473088
0.6743	Remote Similarity	NPC200471
0.6743	Remote Similarity	NPC472572
0.6743	Remote Similarity	NPC174982
0.6743	Remote Similarity	NPC158663
0.6743	Remote Similarity	NPC171525
0.6743	Remote Similarity	NPC469349
0.6743	Remote Similarity	NPC470157
0.6743	Remote Similarity	NPC471104
0.6743	Remote Similarity	NPC184817
0.6743	Remote Similarity	NPC470159
0.6743	Remote Similarity	NPC70403
0.6727	Remote Similarity	NPC239990
0.6727	Remote Similarity	NPC152850
0.6727	Remote Similarity	NPC105114
0.6727	Remote Similarity	NPC89923
0.6727	Remote Similarity	NPC71933
0.6724	Remote Similarity	NPC163087
0.672	Remote Similarity	NPC203005
0.6707	Remote Similarity	NPC475138
0.6701	Remote Similarity	NPC221687
0.67	Remote Similarity	NPC476500
0.6686	Remote Similarity	NPC472573
0.6686	Remote Similarity	NPC70716
0.6686	Remote Similarity	NPC188865
0.6686	Remote Similarity	NPC472569
0.6686	Remote Similarity	NPC57628
0.6686	Remote Similarity	NPC125106
0.6686	Remote Similarity	NPC470152
0.6686	Remote Similarity	NPC95810
0.6686	Remote Similarity	NPC163719
0.6686	Remote Similarity	NPC241951
0.6686	Remote Similarity	NPC472570
0.6686	Remote Similarity	NPC11685
0.6686	Remote Similarity	NPC95265
0.6686	Remote Similarity	NPC475759
0.6686	Remote Similarity	NPC25768
0.6686	Remote Similarity	NPC476974
0.6685	Remote Similarity	NPC472106
0.6683	Remote Similarity	NPC476496
0.6667	Remote Similarity	NPC136453
0.6667	Remote Similarity	NPC72915
0.6667	Remote Similarity	NPC471623
0.6667	Remote Similarity	NPC97100
0.6667	Remote Similarity	NPC473375
0.6667	Remote Similarity	NPC473298
0.6648	Remote Similarity	NPC472556
0.6647	Remote Similarity	NPC100913
0.6647	Remote Similarity	NPC90614
0.6647	Remote Similarity	NPC275592
0.6647	Remote Similarity	NPC126516
0.6633	Remote Similarity	NPC306001
0.6633	Remote Similarity	NPC473300
0.6633	Remote Similarity	NPC453583
0.6633	Remote Similarity	NPC90967
0.6633	Remote Similarity	NPC475336
0.6633	Remote Similarity	NPC473400
0.6633	Remote Similarity	NPC324251
0.6633	Remote Similarity	NPC471754
0.6633	Remote Similarity	NPC471629
0.6633	Remote Similarity	NPC206211
0.6633	Remote Similarity	NPC317882
0.6633	Remote Similarity	NPC275170
0.6632	Remote Similarity	NPC52262
0.663	Remote Similarity	NPC217801
0.6629	Remote Similarity	NPC92293
0.6629	Remote Similarity	NPC473215
0.6629	Remote Similarity	NPC301556
0.6629	Remote Similarity	NPC91703
0.6629	Remote Similarity	NPC270590
0.6629	Remote Similarity	NPC476975
0.6629	Remote Similarity	NPC266265
0.6629	Remote Similarity	NPC471101
0.6613	Remote Similarity	NPC473484
0.661	Remote Similarity	NPC129666
0.6609	Remote Similarity	NPC118080
0.6609	Remote Similarity	NPC291599
0.6609	Remote Similarity	NPC41481
0.6609	Remote Similarity	NPC87448
0.6609	Remote Similarity	NPC472576
0.6609	Remote Similarity	NPC27377
0.6609	Remote Similarity	NPC224491
0.6609	Remote Similarity	NPC16912
0.6609	Remote Similarity	NPC97947
0.6607	Remote Similarity	NPC147561
0.6607	Remote Similarity	NPC157311
0.6606	Remote Similarity	NPC474847
0.66	Remote Similarity	NPC473558
0.6599	Remote Similarity	NPC33372
0.6599	Remote Similarity	NPC67246
0.6592	Remote Similarity	NPC470245
0.6592	Remote Similarity	NPC122590
0.6592	Remote Similarity	NPC473214
0.659	Remote Similarity	NPC269398
0.659	Remote Similarity	NPC263493
0.659	Remote Similarity	NPC210591
0.659	Remote Similarity	NPC214550
0.659	Remote Similarity	NPC475652
0.6588	Remote Similarity	NPC132847
0.6583	Remote Similarity	NPC321072
0.6583	Remote Similarity	NPC215892
0.6583	Remote Similarity	NPC242662
0.6583	Remote Similarity	NPC191193
0.6576	Remote Similarity	NPC472120
0.6576	Remote Similarity	NPC472101
0.6573	Remote Similarity	NPC281717
0.6571	Remote Similarity	NPC209509
0.6568	Remote Similarity	NPC8761
0.6568	Remote Similarity	NPC44805
0.6568	Remote Similarity	NPC470278
0.6562	Remote Similarity	NPC475345
0.6561	Remote Similarity	NPC278272
0.6561	Remote Similarity	NPC120667
0.6557	Remote Similarity	NPC235460
0.6556	Remote Similarity	NPC470153
0.6556	Remote Similarity	NPC279442
0.6554	Remote Similarity	NPC246412
0.6553	Remote Similarity	NPC94687
0.6553	Remote Similarity	NPC476495
0.6553	Remote Similarity	NPC106840
0.6552	Remote Similarity	NPC473060
0.6552	Remote Similarity	NPC211137
0.6552	Remote Similarity	NPC200592
0.6552	Remote Similarity	NPC473613
0.6552	Remote Similarity	NPC473085
0.6552	Remote Similarity	NPC4341
0.6552	Remote Similarity	NPC147880
0.6552	Remote Similarity	NPC171207
0.6552	Remote Similarity	NPC476094
0.6552	Remote Similarity	NPC473112
0.6552	Remote Similarity	NPC97667
0.6552	Remote Similarity	NPC473109
0.6552	Remote Similarity	NPC473758

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475427 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	130
0.1-0.2	460
0.2-0.3	820
0.3-0.4	1904
0.4-0.5	3500
0.5-0.6	2051
0.6-0.7	292
0.7-0.8	4
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
0.7527	Intermediate Similarity	NPD8658	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD8165	Discontinued
0.7101	Intermediate Similarity	NPD6997	Phase 2
0.7	Intermediate Similarity	NPD7683	Discontinued
0.6989	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD7962	Phase 2
0.6966	Remote Similarity	NPD7011	Discontinued
0.694	Remote Similarity	NPD7795	Phase 2
0.6914	Remote Similarity	NPD6792	Phase 3
0.6864	Remote Similarity	NPD6294	Approved
0.6864	Remote Similarity	NPD6295	Approved
0.6848	Remote Similarity	NPD2613	Approved
0.6826	Remote Similarity	NPD2572	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD3616	Approved
0.6826	Remote Similarity	NPD3089	Approved
0.6826	Remote Similarity	NPD2574	Discontinued
0.6826	Remote Similarity	NPD4746	Phase 3
0.6826	Remote Similarity	NPD2570	Approved
0.6826	Remote Similarity	NPD2571	Approved
0.6826	Remote Similarity	NPD4745	Approved
0.6826	Remote Similarity	NPD3087	Approved
0.6826	Remote Similarity	NPD3088	Approved
0.6826	Remote Similarity	NPD3090	Approved
0.6826	Remote Similarity	NPD3614	Approved
0.6826	Remote Similarity	NPD2566	Approved
0.6826	Remote Similarity	NPD2573	Approved
0.6826	Remote Similarity	NPD3615	Approved
0.6805	Remote Similarity	NPD6817	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD6623	Phase 3
0.6774	Remote Similarity	NPD7997	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD2820	Phase 3
0.6746	Remote Similarity	NPD4684	Phase 3
0.6746	Remote Similarity	NPD4685	Phase 3
0.6746	Remote Similarity	NPD4686	Approved
0.6726	Remote Similarity	NPD7961	Discontinued
0.6705	Remote Similarity	NPD2365	Approved
0.6687	Remote Similarity	NPD6343	Approved
0.6687	Remote Similarity	NPD6345	Approved
0.6683	Remote Similarity	NPD7497	Discontinued
0.6667	Remote Similarity	NPD8361	Approved
0.6667	Remote Similarity	NPD8360	Approved
0.6667	Remote Similarity	NPD8435	Approved
0.6649	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6633	Remote Similarity	NPD3808	Clinical (unspecified phase)
0.6592	Remote Similarity	NPD7606	Phase 3
0.6591	Remote Similarity	NPD8323	Discontinued
0.6591	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD8239	Clinical (unspecified phase)
0.6588	Remote Similarity	NPD8416	Discontinued
0.6571	Remote Similarity	NPD7047	Phase 3
0.6568	Remote Similarity	NPD5581	Approved
0.655	Remote Similarity	NPD8643	Discontinued
0.655	Remote Similarity	NPD8485	Approved
0.6534	Remote Similarity	NPD7487	Discontinued
0.6526	Remote Similarity	NPD7177	Discontinued
0.6524	Remote Similarity	NPD2609	Approved
0.6524	Remote Similarity	NPD2611	Approved
0.6524	Remote Similarity	NPD3131	Approved
0.6524	Remote Similarity	NPD2612	Approved
0.6524	Remote Similarity	NPD4216	Approved
0.6524	Remote Similarity	NPD4217	Approved
0.6524	Remote Similarity	NPD2610	Approved
0.6524	Remote Similarity	NPD3132	Approved
0.6524	Remote Similarity	NPD4215	Approved
0.6524	Remote Similarity	NPD4218	Approved
0.6524	Remote Similarity	NPD2608	Approved
0.6522	Remote Similarity	NPD7600	Phase 2
0.6522	Remote Similarity	NPD5990	Approved
0.6522	Remote Similarity	NPD5991	Approved
0.6512	Remote Similarity	NPD8172	Phase 2
0.6512	Remote Similarity	NPD6073	Approved
0.6512	Remote Similarity	NPD8173	Phase 2
0.6512	Remote Similarity	NPD5725	Approved
0.6506	Remote Similarity	NPD2634	Clinical (unspecified phase)
0.6506	Remote Similarity	NPD1482	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD7295	Approved
0.6492	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6485	Remote Similarity	NPD2584	Suspended
0.6478	Remote Similarity	NPD3598	Phase 3
0.6471	Remote Similarity	NPD2846	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6447	Remote Similarity	NPD7693	Approved
0.6433	Remote Similarity	NPD7715	Approved
0.6433	Remote Similarity	NPD941	Approved
0.6433	Remote Similarity	NPD7714	Approved
0.6425	Remote Similarity	NPD6973	Clinical (unspecified phase)
0.6425	Remote Similarity	NPD7794	Clinical (unspecified phase)
0.6425	Remote Similarity	NPD7478	Approved
0.6421	Remote Similarity	NPD7854	Phase 2
0.6421	Remote Similarity	NPD3451	Clinical (unspecified phase)
0.642	Remote Similarity	NPD6065	Approved
0.6413	Remote Similarity	NPD3589	Clinical (unspecified phase)
0.6406	Remote Similarity	NPD6020	Phase 2
0.6404	Remote Similarity	NPD7602	Clinical (unspecified phase)
0.64	Remote Similarity	NPD7511	Approved
0.64	Remote Similarity	NPD7512	Approved
0.6393	Remote Similarity	NPD7267	Clinical (unspecified phase)
0.6391	Remote Similarity	NPD4177	Approved
0.6391	Remote Similarity	NPD4175	Approved
0.6382	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6378	Remote Similarity	NPD7599	Phase 2
0.6378	Remote Similarity	NPD8407	Phase 2
0.6369	Remote Similarity	NPD7236	Approved
0.6364	Remote Similarity	NPD7720	Phase 2
0.635	Remote Similarity	NPD8146	Phase 2
0.6348	Remote Similarity	NPD2575	Approved
0.6339	Remote Similarity	NPD7048	Phase 3
0.6337	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6337	Remote Similarity	NPD7634	Clinical (unspecified phase)
0.6335	Remote Similarity	NPD4766	Approved
0.6333	Remote Similarity	NPD6631	Clinical (unspecified phase)
0.633	Remote Similarity	NPD7793	Clinical (unspecified phase)
0.6329	Remote Similarity	NPD8319	Approved
0.6329	Remote Similarity	NPD8320	Phase 1
0.6325	Remote Similarity	NPD3624	Phase 2
0.6324	Remote Similarity	NPD7811	Phase 3
0.6324	Remote Similarity	NPD7810	Phase 3
0.6322	Remote Similarity	NPD3528	Clinical (unspecified phase)
0.6319	Remote Similarity	NPD7610	Discontinued
0.6319	Remote Similarity	NPD8352	Phase 1
0.6316	Remote Similarity	NPD4738	Phase 2
0.6313	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6313	Remote Similarity	NPD6485	Discontinued
0.6301	Remote Similarity	NPD4153	Approved
0.6294	Remote Similarity	NPD5759	Approved
0.6292	Remote Similarity	NPD7082	Approved
0.6289	Remote Similarity	NPD5441	Clinical (unspecified phase)
0.6284	Remote Similarity	NPD7239	Suspended
0.6283	Remote Similarity	NPD8051	Clinical (unspecified phase)
0.6278	Remote Similarity	NPD6884	Clinical (unspecified phase)
0.6276	Remote Similarity	NPD8069	Phase 3
0.6269	Remote Similarity	NPD7799	Discontinued
0.6264	Remote Similarity	NPD6144	Discontinued
0.6258	Remote Similarity	NPD4574	Approved
0.6258	Remote Similarity	NPD4576	Approved
0.6257	Remote Similarity	NPD7259	Approved
0.625	Remote Similarity	NPD8124	Phase 3
0.625	Remote Similarity	NPD4677	Discontinued
0.625	Remote Similarity	NPD8126	Clinical (unspecified phase)
0.625	Remote Similarity	NPD3547	Approved
0.625	Remote Similarity	NPD3549	Approved
0.625	Remote Similarity	NPD5086	Approved
0.625	Remote Similarity	NPD3550	Clinical (unspecified phase)
0.6243	Remote Similarity	NPD7713	Phase 3
0.6243	Remote Similarity	NPD8118	Discontinued
0.6237	Remote Similarity	NPD5715	Clinical (unspecified phase)
0.623	Remote Similarity	NPD1670	Discontinued
0.6229	Remote Similarity	NPD7510	Approved
0.6224	Remote Similarity	NPD8368	Discontinued
0.6221	Remote Similarity	NPD6919	Clinical (unspecified phase)
0.6221	Remote Similarity	NPD2754	Discontinued
0.622	Remote Similarity	NPD8161	Suspended
0.6213	Remote Similarity	NPD6330	Clinical (unspecified phase)
0.6211	Remote Similarity	NPD7094	Approved
0.6211	Remote Similarity	NPD6858	Approved
0.6199	Remote Similarity	NPD3664	Approved
0.6199	Remote Similarity	NPD3626	Phase 3
0.6199	Remote Similarity	NPD3663	Approved
0.6199	Remote Similarity	NPD3662	Phase 3
0.6199	Remote Similarity	NPD3661	Approved
0.6197	Remote Similarity	NPD8462	Phase 1
0.6196	Remote Similarity	NPD8315	Phase 1
0.6193	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6193	Remote Similarity	NPD4705	Clinical (unspecified phase)
0.619	Remote Similarity	NPD8005	Clinical (unspecified phase)
0.6185	Remote Similarity	NPD4621	Approved
0.6185	Remote Similarity	NPD4619	Approved
0.6183	Remote Similarity	NPD7105	Phase 1
0.618	Remote Similarity	NPD2174	Clinical (unspecified phase)
0.618	Remote Similarity	NPD4152	Approved
0.6176	Remote Similarity	NPD6565	Approved
0.6176	Remote Similarity	NPD6563	Approved
0.6176	Remote Similarity	NPD5653	Discontinued
0.6176	Remote Similarity	NPD6564	Approved
0.6173	Remote Similarity	NPD2652	Approved
0.6173	Remote Similarity	NPD2650	Approved
0.6168	Remote Similarity	NPD5579	Approved
0.6168	Remote Similarity	NPD5576	Approved
0.6166	Remote Similarity	NPD6894	Phase 1
0.6163	Remote Similarity	NPD5263	Approved
0.6163	Remote Similarity	NPD4676	Approved
0.6158	Remote Similarity	NPD3648	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD3950	Discontinued
0.6149	Remote Similarity	NPD5747	Discontinued
0.6146	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.614	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6139	Remote Similarity	NPD6659	Phase 2
0.6138	Remote Similarity	NPD8351	Phase 2
0.6136	Remote Similarity	NPD8125	Discontinued
0.6136	Remote Similarity	NPD6544	Discontinued
0.6133	Remote Similarity	NPD6552	Clinical (unspecified phase)
0.6133	Remote Similarity	NPD8131	Suspended
0.6131	Remote Similarity	NPD7437	Approved
0.6131	Remote Similarity	NPD5618	Discontinued
0.6131	Remote Similarity	NPD7436	Approved
0.6131	Remote Similarity	NPD518	Clinical (unspecified phase)
0.6131	Remote Similarity	NPD4706	Clinical (unspecified phase)
0.6129	Remote Similarity	NPD8417	Discontinued
0.6129	Remote Similarity	NPD4507	Discontinued

Structure

NPC475427 OpenBabel07101719512D 40 45 0 0 1 0 0 0 0 0999 V2000 -7.4344 -4.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7894 -3.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0961 -5.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8089 -4.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 0.3364 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 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7350 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4562 -4.2601 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 1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1472 -3.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 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 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7871 -5.0032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 1.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 -1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 19 1 0 0 0 0 5 34 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 20 2 0 0 0 0 10 21 2 0 0 0 0 11 12 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 32 1 0 0 0 0 17 27 1 0 0 0 0 17 33 1 0 0 0 0 18 1 1 1 0 0 0 18 23 1 0 0 0 0 18 34 1 0 0 0 0 19 36 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 11 1 6 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 32 1 1 0 0 0 24 32 1 1 0 0 0 25 33 1 1 0 0 0 26 29 1 0 0 0 0 26 33 1 1 0 0 0 27 28 1 0 0 0 0 27 37 1 6 0 0 0 28 29 1 0 0 0 0 28 35 1 1 0 0 0 29 40 1 1 0 0 0 30 35 1 0 0 0 0 30 38 2 0 0 0 0 31 35 1 0 0 0 0 31 39 2 0 0 0 0 32 3 1 1 0 0 0 33 4 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44584025
ChEMBL	CHEMBL505436
ZINC

Physicochemical Properties

Molecular Weight:	550.34
ALogP:	-0.272
MLogP:	4.32
XLogP:	7.299
# Rotatable Bonds:	12
Polar Surface Area:	87.15
# H-Bond Aceptor:	7
# H-Bond Donor:	1
# Rings:	6
# Heavy Atoms:	40

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