NPASS Natural Product

Natural Product: NPC109151

Natural Product ID:	NPC109151
Common Name:	Epipachysamine D
IUPAC Name:	N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide
Synonyms:	(+)-Epipachysamine D
Molecular Formula:	C30H46N2O
Standard InCHIKey:	SFKPSOAYNYYOLN-IBWRYCSWSA-N
Standard InCHI:	InChI=1S/C30H46N2O/c1-20(32(4)5)25-13-14-26-24-12-11-22-19-23(31-28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27H,11-19H2,1-5H3,(H,31,33)/t20-,22-,23-,24-,25+,26-,27-,29-,30+/m0/s1
Canonical SMILES:	CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N=C(c1ccccc1)O)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO27888	Sarcococca saligna	Species	Buxaceae	Eukaryota	PMID[14643329]
NPO4994	Pachysandra procumbens	Species	Buxaceae	Eukaryota	PMID[9784163]
NPO27888	Sarcococca saligna	Species	Buxaceae	Eukaryota	PMID[9548847]
NPO13852	Pachysandra terminalis	Species	Buxaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
IC50	2
Others	1

Activity Type	# Activity
Individual Protein	1
Organism	1
Protein Complex	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	IC50	=	28840.32	nM	14643329
NPT3844	Protein Complex	Anti-estrogen binding site (AEBS)	Homo sapiens	IC50	>	20000	nM	9784163
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	7	mm	9548847

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 NPC109151 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	159
0.1-0.2	871
0.2-0.3	2470
0.3-0.4	7843
0.4-0.5	14568
0.5-0.6	4460
0.6-0.7	483
0.7-0.8	30
0.8-0.85	3
0.85-0.9	1
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.912	High Similarity	NPC132847
0.874	High Similarity	NPC3202
0.8409	Intermediate Similarity	NPC153007
0.8162	Intermediate Similarity	NPC473922
0.8085	Intermediate Similarity	NPC275839
0.7914	Intermediate Similarity	NPC475578
0.7845	Intermediate Similarity	NPC474582
0.766	Intermediate Similarity	NPC328824
0.766	Intermediate Similarity	NPC44649
0.7583	Intermediate Similarity	NPC474695
0.7552	Intermediate Similarity	NPC476757
0.7481	Intermediate Similarity	NPC89769
0.7481	Intermediate Similarity	NPC126859
0.7481	Intermediate Similarity	NPC259665
0.746	Intermediate Similarity	NPC246904
0.7451	Intermediate Similarity	NPC476749
0.7438	Intermediate Similarity	NPC211551
0.7436	Intermediate Similarity	NPC33168
0.7432	Intermediate Similarity	NPC217801
0.7407	Intermediate Similarity	NPC124802
0.7402	Intermediate Similarity	NPC473573
0.7333	Intermediate Similarity	NPC8305
0.7333	Intermediate Similarity	NPC268763
0.7333	Intermediate Similarity	NPC66177
0.7333	Intermediate Similarity	NPC235460
0.7315	Intermediate Similarity	NPC93343
0.7237	Intermediate Similarity	NPC476750
0.7208	Intermediate Similarity	NPC98187
0.72	Intermediate Similarity	NPC292758
0.72	Intermediate Similarity	NPC65855
0.7197	Intermediate Similarity	NPC273830
0.7122	Intermediate Similarity	NPC149379
0.7107	Intermediate Similarity	NPC469457
0.7105	Intermediate Similarity	NPC198747
0.7089	Intermediate Similarity	NPC476751
0.6985	Remote Similarity	NPC472414
0.6967	Remote Similarity	NPC214200
0.6967	Remote Similarity	NPC228400
0.6963	Remote Similarity	NPC472415
0.6957	Remote Similarity	NPC40488
0.6923	Remote Similarity	NPC172128
0.6917	Remote Similarity	NPC25565
0.6912	Remote Similarity	NPC473938
0.6911	Remote Similarity	NPC318154
0.6884	Remote Similarity	NPC210950
0.6884	Remote Similarity	NPC199738
0.6875	Remote Similarity	NPC474149
0.687	Remote Similarity	NPC317254
0.6861	Remote Similarity	NPC4974
0.6861	Remote Similarity	NPC79698
0.686	Remote Similarity	NPC311242
0.686	Remote Similarity	NPC475439
0.686	Remote Similarity	NPC473501
0.6855	Remote Similarity	NPC19856
0.6852	Remote Similarity	NPC203005
0.6835	Remote Similarity	NPC71271
0.6833	Remote Similarity	NPC303045
0.6833	Remote Similarity	NPC161972
0.6831	Remote Similarity	NPC325568
0.6825	Remote Similarity	NPC274089
0.6825	Remote Similarity	NPC191215
0.6822	Remote Similarity	NPC322753
0.6818	Remote Similarity	NPC82963
0.6818	Remote Similarity	NPC472862
0.6809	Remote Similarity	NPC246913
0.6809	Remote Similarity	NPC42423
0.6807	Remote Similarity	NPC265521
0.68	Remote Similarity	NPC56168
0.6794	Remote Similarity	NPC118202
0.6783	Remote Similarity	NPC152684
0.6767	Remote Similarity	NPC311737
0.6767	Remote Similarity	NPC38458
0.6761	Remote Similarity	NPC313663
0.6746	Remote Similarity	NPC243601
0.6742	Remote Similarity	NPC469719
0.6738	Remote Similarity	NPC183722
0.6719	Remote Similarity	NPC153690
0.6714	Remote Similarity	NPC116057
0.6714	Remote Similarity	NPC472413
0.6713	Remote Similarity	NPC64897
0.6713	Remote Similarity	NPC90693
0.6712	Remote Similarity	NPC243162
0.6694	Remote Similarity	NPC289117
0.6691	Remote Similarity	NPC278097
0.6667	Remote Similarity	NPC258056
0.6667	Remote Similarity	NPC283760
0.6641	Remote Similarity	NPC27252
0.6641	Remote Similarity	NPC142297
0.6641	Remote Similarity	NPC472979
0.664	Remote Similarity	NPC50815
0.664	Remote Similarity	NPC471083
0.6639	Remote Similarity	NPC159178
0.6639	Remote Similarity	NPC74936
0.6639	Remote Similarity	NPC316108
0.6639	Remote Similarity	NPC141139
0.6639	Remote Similarity	NPC121872
0.6639	Remote Similarity	NPC3371
0.6639	Remote Similarity	NPC209764
0.6639	Remote Similarity	NPC78041
0.6639	Remote Similarity	NPC471307
0.6621	Remote Similarity	NPC478140
0.662	Remote Similarity	NPC126458
0.6599	Remote Similarity	NPC150712
0.6596	Remote Similarity	NPC295478
0.6591	Remote Similarity	NPC1986
0.6591	Remote Similarity	NPC474544
0.6589	Remote Similarity	NPC24101
0.6589	Remote Similarity	NPC64642
0.6589	Remote Similarity	NPC472982
0.6589	Remote Similarity	NPC149455
0.6589	Remote Similarity	NPC96224
0.6587	Remote Similarity	NPC90538
0.6583	Remote Similarity	NPC79917
0.6583	Remote Similarity	NPC226438
0.6581	Remote Similarity	NPC203076
0.6581	Remote Similarity	NPC166458
0.6573	Remote Similarity	NPC473962
0.6567	Remote Similarity	NPC470544
0.6562	Remote Similarity	NPC231705
0.6557	Remote Similarity	NPC58674
0.6555	Remote Similarity	NPC470877
0.6547	Remote Similarity	NPC307020
0.6544	Remote Similarity	NPC43275
0.6535	Remote Similarity	NPC88267
0.6535	Remote Similarity	NPC113326
0.6535	Remote Similarity	NPC226778
0.6535	Remote Similarity	NPC147000
0.6535	Remote Similarity	NPC150254
0.6535	Remote Similarity	NPC194390
0.6535	Remote Similarity	NPC224610
0.6535	Remote Similarity	NPC304761
0.6529	Remote Similarity	NPC314690
0.6522	Remote Similarity	NPC14326
0.6519	Remote Similarity	NPC470545
0.6513	Remote Similarity	NPC254798
0.6512	Remote Similarity	NPC472980
0.6508	Remote Similarity	NPC247060
0.6507	Remote Similarity	NPC208725
0.6496	Remote Similarity	NPC99734
0.6489	Remote Similarity	NPC95126
0.6489	Remote Similarity	NPC475002
0.6486	Remote Similarity	NPC239770
0.6486	Remote Similarity	NPC476989
0.6484	Remote Similarity	NPC55462
0.6484	Remote Similarity	NPC471133
0.6475	Remote Similarity	NPC471309
0.6471	Remote Similarity	NPC164649
0.6471	Remote Similarity	NPC48342
0.6471	Remote Similarity	NPC470546
0.6466	Remote Similarity	NPC146703
0.6463	Remote Similarity	NPC316906
0.6449	Remote Similarity	NPC316896
0.6446	Remote Similarity	NPC220596
0.6444	Remote Similarity	NPC137496
0.6444	Remote Similarity	NPC474387
0.6444	Remote Similarity	NPC257540
0.6444	Remote Similarity	NPC247858
0.6444	Remote Similarity	NPC154511
0.6444	Remote Similarity	NPC474358
0.6439	Remote Similarity	NPC471188
0.6439	Remote Similarity	NPC77772
0.6435	Remote Similarity	NPC257962
0.6434	Remote Similarity	NPC478147
0.6433	Remote Similarity	NPC477156
0.6433	Remote Similarity	NPC477157
0.6429	Remote Similarity	NPC245927
0.6429	Remote Similarity	NPC155847
0.6429	Remote Similarity	NPC285394
0.6429	Remote Similarity	NPC289381
0.6429	Remote Similarity	NPC470274
0.6418	Remote Similarity	NPC33742
0.6414	Remote Similarity	NPC244866
0.6412	Remote Similarity	NPC472359
0.6406	Remote Similarity	NPC315794
0.64	Remote Similarity	NPC226096
0.64	Remote Similarity	NPC303611
0.64	Remote Similarity	NPC290515
0.64	Remote Similarity	NPC164514
0.64	Remote Similarity	NPC108606
0.6391	Remote Similarity	NPC177962
0.6391	Remote Similarity	NPC62867
0.6387	Remote Similarity	NPC473031
0.6382	Remote Similarity	NPC116519
0.6378	Remote Similarity	NPC51015
0.6378	Remote Similarity	NPC239854
0.6378	Remote Similarity	NPC327226
0.6377	Remote Similarity	NPC318552
0.6377	Remote Similarity	NPC190501
0.6377	Remote Similarity	NPC190663
0.6377	Remote Similarity	NPC321133
0.6371	Remote Similarity	NPC21959
0.637	Remote Similarity	NPC228511
0.637	Remote Similarity	NPC184437
0.6364	Remote Similarity	NPC473322
0.6364	Remote Similarity	NPC141782
0.6357	Remote Similarity	NPC474559
0.6356	Remote Similarity	NPC474354
0.6345	Remote Similarity	NPC326966
0.6343	Remote Similarity	NPC35850
0.6343	Remote Similarity	NPC276949

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC109151 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	143
0.1-0.2	520
0.2-0.3	759
0.3-0.4	1531
0.4-0.5	3556
0.5-0.6	2131
0.6-0.7	467
0.7-0.8	51
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8195	Intermediate Similarity	NPD8148	Approved
0.8195	Intermediate Similarity	NPD8147	Approved
0.8095	Intermediate Similarity	NPD2173	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD6038	Clinical (unspecified phase)
0.7731	Intermediate Similarity	NPD5717	Approved
0.7681	Intermediate Similarity	NPD6522	Clinical (unspecified phase)
0.7627	Intermediate Similarity	NPD4817	Approved
0.7627	Intermediate Similarity	NPD4818	Approved
0.754	Intermediate Similarity	NPD4031	Approved
0.754	Intermediate Similarity	NPD4032	Approved
0.7537	Intermediate Similarity	NPD2606	Approved
0.7537	Intermediate Similarity	NPD2605	Approved
0.7535	Intermediate Similarity	NPD8131	Suspended
0.75	Intermediate Similarity	NPD179	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD5156	Approved
0.7481	Intermediate Similarity	NPD5155	Approved
0.7479	Intermediate Similarity	NPD4119	Approved
0.7479	Intermediate Similarity	NPD5716	Approved
0.7426	Intermediate Similarity	NPD8011	Discontinued
0.7419	Intermediate Similarity	NPD4254	Approved
0.7419	Intermediate Similarity	NPD4253	Approved
0.7417	Intermediate Similarity	NPD3681	Approved
0.7417	Intermediate Similarity	NPD3680	Approved
0.7417	Intermediate Similarity	NPD3682	Approved
0.7417	Intermediate Similarity	NPD3683	Approved
0.7417	Intermediate Similarity	NPD4231	Approved
0.7417	Intermediate Similarity	NPD4229	Approved
0.7407	Intermediate Similarity	NPD3594	Approved
0.7407	Intermediate Similarity	NPD3595	Approved
0.7398	Intermediate Similarity	NPD4717	Approved
0.7398	Intermediate Similarity	NPD4718	Approved
0.7398	Intermediate Similarity	NPD4720	Approved
0.7385	Intermediate Similarity	NPD7725	Approved
0.7376	Intermediate Similarity	NPD6789	Approved
0.7344	Intermediate Similarity	NPD3123	Discovery
0.7333	Intermediate Similarity	NPD3637	Approved
0.7333	Intermediate Similarity	NPD3635	Approved
0.7333	Intermediate Similarity	NPD3636	Approved
0.7293	Intermediate Similarity	NPD6025	Phase 1
0.7273	Intermediate Similarity	NPD4658	Approved
0.7273	Intermediate Similarity	NPD4656	Approved
0.7266	Intermediate Similarity	NPD6086	Phase 2
0.7239	Intermediate Similarity	NPD6330	Clinical (unspecified phase)
0.7227	Intermediate Similarity	NPD4117	Approved
0.7209	Intermediate Similarity	NPD6775	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD2895	Discontinued
0.719	Intermediate Similarity	NPD4719	Phase 2
0.7172	Intermediate Similarity	NPD7740	Clinical (unspecified phase)
0.7154	Intermediate Similarity	NPD7522	Discontinued
0.7133	Intermediate Similarity	NPD2174	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD6897	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD1792	Phase 2
0.7045	Intermediate Similarity	NPD4093	Discontinued
0.704	Intermediate Similarity	NPD4095	Clinical (unspecified phase)
0.6992	Remote Similarity	NPD1751	Approved
0.697	Remote Similarity	NPD2227	Clinical (unspecified phase)
0.697	Remote Similarity	NPD5303	Approved
0.697	Remote Similarity	NPD2226	Clinical (unspecified phase)
0.697	Remote Similarity	NPD5304	Approved
0.695	Remote Similarity	NPD6346	Approved
0.6911	Remote Similarity	NPD855	Approved
0.6911	Remote Similarity	NPD854	Approved
0.6897	Remote Similarity	NPD4725	Approved
0.6897	Remote Similarity	NPD4721	Approved
0.6897	Remote Similarity	NPD4726	Approved
0.6889	Remote Similarity	NPD5351	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD5350	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD4025	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD7253	Phase 3
0.6846	Remote Similarity	NPD2228	Approved
0.6846	Remote Similarity	NPD2234	Approved
0.6846	Remote Similarity	NPD2229	Approved
0.6838	Remote Similarity	NPD7250	Approved
0.6838	Remote Similarity	NPD7249	Approved
0.6831	Remote Similarity	NPD3110	Approved
0.6831	Remote Similarity	NPD3109	Approved
0.6829	Remote Similarity	NPD4760	Clinical (unspecified phase)
0.6825	Remote Similarity	NPD1444	Approved
0.6825	Remote Similarity	NPD1445	Approved
0.6822	Remote Similarity	NPD2499	Approved
0.6822	Remote Similarity	NPD2500	Approved
0.6807	Remote Similarity	NPD752	Approved
0.6807	Remote Similarity	NPD6690	Approved
0.6803	Remote Similarity	NPD3638	Discontinued
0.6791	Remote Similarity	NPD1710	Approved
0.6783	Remote Similarity	NPD7430	Approved
0.6783	Remote Similarity	NPD7431	Approved
0.6772	Remote Similarity	NPD6406	Approved
0.6763	Remote Similarity	NPD2195	Approved
0.6763	Remote Similarity	NPD2194	Approved
0.6761	Remote Similarity	NPD7715	Approved
0.6761	Remote Similarity	NPD7714	Approved
0.6757	Remote Similarity	NPD6676	Phase 2
0.6757	Remote Similarity	NPD6506	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD4256	Phase 2
0.6735	Remote Similarity	NPD4257	Approved
0.6721	Remote Similarity	NPD2487	Clinical (unspecified phase)
0.6721	Remote Similarity	NPD1875	Phase 1
0.672	Remote Similarity	NPD5103	Approved
0.6715	Remote Similarity	NPD6624	Discontinued
0.6711	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD4814	Discontinued
0.6692	Remote Similarity	NPD4573	Approved
0.6692	Remote Similarity	NPD4230	Clinical (unspecified phase)
0.6692	Remote Similarity	NPD4572	Approved
0.6692	Remote Similarity	NPD4571	Approved
0.6691	Remote Similarity	NPD6563	Approved
0.6691	Remote Similarity	NPD6565	Approved
0.6691	Remote Similarity	NPD6564	Approved
0.6667	Remote Similarity	NPD3851	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD159	Clinical (unspecified phase)
0.6643	Remote Similarity	NPD7451	Discontinued
0.6642	Remote Similarity	NPD5618	Discontinued
0.6641	Remote Similarity	NPD3066	Phase 2
0.6641	Remote Similarity	NPD4165	Phase 2
0.6619	Remote Similarity	NPD3125	Approved
0.6619	Remote Similarity	NPD6320	Approved
0.6615	Remote Similarity	NPD3644	Approved
0.6615	Remote Similarity	NPD3643	Approved
0.6615	Remote Similarity	NPD3642	Approved
0.6612	Remote Similarity	NPD719	Approved
0.6612	Remote Similarity	NPD3982	Approved
0.6612	Remote Similarity	NPD3980	Approved
0.6612	Remote Similarity	NPD5771	Approved
0.6612	Remote Similarity	NPD720	Approved
0.6612	Remote Similarity	NPD2878	Approved
0.6594	Remote Similarity	NPD5335	Discontinued
0.6593	Remote Similarity	NPD7741	Discontinued
0.6593	Remote Similarity	NPD4479	Discontinued
0.6591	Remote Similarity	NPD6854	Phase 3
0.6575	Remote Similarity	NPD7718	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD3526	Approved
0.6562	Remote Similarity	NPD3524	Approved
0.6562	Remote Similarity	NPD5704	Approved
0.6562	Remote Similarity	NPD5705	Approved
0.6562	Remote Similarity	NPD5706	Approved
0.6557	Remote Similarity	NPD3772	Phase 3
0.6552	Remote Similarity	NPD4544	Approved
0.6547	Remote Similarity	NPD4659	Approved
0.6544	Remote Similarity	NPD1922	Discontinued
0.6544	Remote Similarity	NPD2212	Approved
0.6544	Remote Similarity	NPD2210	Approved
0.6541	Remote Similarity	NPD1793	Approved
0.6541	Remote Similarity	NPD1791	Approved
0.6538	Remote Similarity	NPD5240	Approved
0.6538	Remote Similarity	NPD5237	Approved
0.6538	Remote Similarity	NPD5239	Approved
0.6538	Remote Similarity	NPD5236	Approved
0.6538	Remote Similarity	NPD5235	Approved
0.6535	Remote Similarity	NPD314	Approved
0.6535	Remote Similarity	NPD10	Approved
0.6535	Remote Similarity	NPD311	Approved
0.6535	Remote Similarity	NPD309	Approved
0.6535	Remote Similarity	NPD310	Approved
0.6535	Remote Similarity	NPD315	Approved
0.6533	Remote Similarity	NPD7066	Clinical (unspecified phase)
0.6529	Remote Similarity	NPD1814	Approved
0.6529	Remote Similarity	NPD1812	Approved
0.6528	Remote Similarity	NPD8118	Discontinued
0.6528	Remote Similarity	NPD7086	Phase 2
0.6503	Remote Similarity	NPD6919	Clinical (unspecified phase)
0.6496	Remote Similarity	NPD4059	Approved
0.6496	Remote Similarity	NPD5238	Clinical (unspecified phase)
0.6489	Remote Similarity	NPD2583	Phase 2
0.6486	Remote Similarity	NPD1884	Approved
0.648	Remote Similarity	NPD9712	Approved
0.6479	Remote Similarity	NPD6984	Approved
0.6475	Remote Similarity	NPD2233	Approved
0.6475	Remote Similarity	NPD2230	Approved
0.6475	Remote Similarity	NPD5108	Clinical (unspecified phase)
0.6475	Remote Similarity	NPD2232	Approved
0.6471	Remote Similarity	NPD3091	Approved
0.6471	Remote Similarity	NPD1101	Approved
0.6471	Remote Similarity	NPD3645	Discontinued
0.6463	Remote Similarity	NPD7231	Approved
0.6463	Remote Similarity	NPD3553	Approved
0.6463	Remote Similarity	NPD3554	Approved
0.6463	Remote Similarity	NPD8154	Clinical (unspecified phase)
0.6463	Remote Similarity	NPD7230	Approved
0.6463	Remote Similarity	NPD3552	Approved
0.6463	Remote Similarity	NPD3555	Approved
0.6462	Remote Similarity	NPD8010	Approved
0.6462	Remote Similarity	NPD8009	Approved
0.6457	Remote Similarity	NPD1542	Approved
0.6454	Remote Similarity	NPD4103	Phase 2
0.6454	Remote Similarity	NPD4104	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD3897	Approved
0.6449	Remote Similarity	NPD3421	Phase 3
0.6449	Remote Similarity	NPD3896	Approved
0.6449	Remote Similarity	NPD3895	Approved
0.6449	Remote Similarity	NPD3898	Approved
0.6446	Remote Similarity	NPD5190	Phase 2
0.6446	Remote Similarity	NPD530	Approved
0.6444	Remote Similarity	NPD7325	Clinical (unspecified phase)
0.6443	Remote Similarity	NPD6809	Clinical (unspecified phase)
0.6438	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6438	Remote Similarity	NPD7833	Phase 2
0.6438	Remote Similarity	NPD7831	Phase 2
0.6435	Remote Similarity	NPD3035	Approved
0.6434	Remote Similarity	NPD4698	Clinical (unspecified phase)

Structure

CID109151 OpenBabel06191715462D 33 37 0 0 1 0 0 0 0 0999 V2000 -2.8181 3.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5446 2.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7636 3.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9403 2.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 -1.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3352 -2.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8585 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4044 -2.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9277 -0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -1.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 1.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2389 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6948 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 -1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3928 2.9348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2006 -1.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6951 -0.9786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6960 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3925 1.9567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5441 0.4888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8481 0.4893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2698 -0.8127 0.0000 C 0 0 0 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 -2.5444 1.4674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5427 -1.4677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3656 3.0368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0661 0.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 32 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 1 1 1 0 0 0 20 25 1 0 0 0 0 20 32 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 6 0 0 0 23 31 1 6 0 0 0 24 12 1 1 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 30 1 6 0 0 0 26 30 1 6 0 0 0 27 29 1 6 0 0 0 28 31 2 3 0 0 0 28 33 1 0 0 0 0 29 2 1 6 0 0 0 30 3 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10433924
ChEMBL	CHEMBL136933
ZINC

Physicochemical Properties

Molecular Weight:	450.36
ALogP:	0.9025
MLogP:	4.43
XLogP:	10.407
# Rotatable Bonds:	10
Polar Surface Area:	35.83
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	33

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