NPASS Natural Product

Natural Product: NPC99724

Natural Product ID:	NPC99724
Common Name:	Oleracein A
IUPAC Name:	(2S)-5-hydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid
Synonyms:
Molecular Formula:	C24H25NO11
Standard InCHIKey:	VICXKBPMEPRWFK-GTKZJKJXSA-N
Standard InCHI:	InChI=1S/C24H25NO11/c26-10-18-20(30)21(31)22(32)24(36-18)35-17-9-14-12(8-16(17)28)7-15(23(33)34)25(14)19(29)6-3-11-1-4-13(27)5-2-11/h1-6,8-9,15,18,20-22,24,26-28,30-32H,7,10H2,(H,33,34)/b6-3+/t15-,18+,20+,21-,22+,24+/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2cc3c(cc2O)C[C@H](N3C(=O)/C=C/c2ccc(cc2)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
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
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
EC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		EC50	=	35110	nM	26562741

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 NPC99724 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	272
0.1-0.2	1290
0.2-0.3	4494
0.3-0.4	7841
0.4-0.5	4675
0.5-0.6	9170
0.6-0.7	2956
0.7-0.8	188
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9949	High Similarity	NPC148124
0.98	High Similarity	NPC26928
0.9751	High Similarity	NPC248903
0.7952	Intermediate Similarity	NPC268077
0.7905	Intermediate Similarity	NPC207971
0.788	Intermediate Similarity	NPC126556
0.7876	Intermediate Similarity	NPC291173
0.7873	Intermediate Similarity	NPC19175
0.7818	Intermediate Similarity	NPC46259
0.7818	Intermediate Similarity	NPC128476
0.7714	Intermediate Similarity	NPC267414
0.7696	Intermediate Similarity	NPC119722
0.7685	Intermediate Similarity	NPC269449
0.7667	Intermediate Similarity	NPC71124
0.7653	Intermediate Similarity	NPC473460
0.7639	Intermediate Similarity	NPC477393
0.763	Intermediate Similarity	NPC5374
0.7629	Intermediate Similarity	NPC477395
0.7615	Intermediate Similarity	NPC470481
0.7615	Intermediate Similarity	NPC470482
0.7613	Intermediate Similarity	NPC318525
0.7613	Intermediate Similarity	NPC10653
0.7613	Intermediate Similarity	NPC476069
0.7583	Intermediate Similarity	NPC50548
0.7574	Intermediate Similarity	NPC477396
0.7566	Intermediate Similarity	NPC473458
0.756	Intermediate Similarity	NPC254957
0.7557	Intermediate Similarity	NPC195636
0.7536	Intermediate Similarity	NPC144314
0.7523	Intermediate Similarity	NPC311357
0.7489	Intermediate Similarity	NPC220241
0.7489	Intermediate Similarity	NPC295479
0.7488	Intermediate Similarity	NPC149962
0.7488	Intermediate Similarity	NPC287152
0.7477	Intermediate Similarity	NPC471561
0.7477	Intermediate Similarity	NPC475133
0.7465	Intermediate Similarity	NPC123859
0.7455	Intermediate Similarity	NPC127996
0.7452	Intermediate Similarity	NPC477186
0.7444	Intermediate Similarity	NPC182853
0.7444	Intermediate Similarity	NPC87560
0.7444	Intermediate Similarity	NPC195120
0.743	Intermediate Similarity	NPC127178
0.743	Intermediate Similarity	NPC242728
0.7422	Intermediate Similarity	NPC118189
0.7421	Intermediate Similarity	NPC217903
0.7411	Intermediate Similarity	NPC288110
0.7409	Intermediate Similarity	NPC82541
0.7406	Intermediate Similarity	NPC33256
0.7378	Intermediate Similarity	NPC157983
0.7378	Intermediate Similarity	NPC118154
0.7376	Intermediate Similarity	NPC116178
0.7376	Intermediate Similarity	NPC159815
0.7376	Intermediate Similarity	NPC10732
0.7373	Intermediate Similarity	NPC475147
0.7371	Intermediate Similarity	NPC472191
0.7368	Intermediate Similarity	NPC230098
0.7345	Intermediate Similarity	NPC76478
0.7336	Intermediate Similarity	NPC471513
0.7325	Intermediate Similarity	NPC231924
0.7318	Intermediate Similarity	NPC477160
0.7296	Intermediate Similarity	NPC476220
0.7296	Intermediate Similarity	NPC160113
0.7295	Intermediate Similarity	NPC474745
0.7293	Intermediate Similarity	NPC476436
0.729	Intermediate Similarity	NPC24228
0.729	Intermediate Similarity	NPC161804
0.7289	Intermediate Similarity	NPC134702
0.7286	Intermediate Similarity	NPC162694
0.7282	Intermediate Similarity	NPC5167
0.7273	Intermediate Similarity	NPC475981
0.7273	Intermediate Similarity	NPC474746
0.7273	Intermediate Similarity	NPC477397
0.7265	Intermediate Similarity	NPC321166
0.7261	Intermediate Similarity	NPC470480
0.7257	Intermediate Similarity	NPC108826
0.7256	Intermediate Similarity	NPC46744
0.7256	Intermediate Similarity	NPC70290
0.7256	Intermediate Similarity	NPC14622
0.7256	Intermediate Similarity	NPC124302
0.7256	Intermediate Similarity	NPC73020
0.7256	Intermediate Similarity	NPC215098
0.7246	Intermediate Similarity	NPC329816
0.7246	Intermediate Similarity	NPC474325
0.7244	Intermediate Similarity	NPC478047
0.7244	Intermediate Similarity	NPC180210
0.7244	Intermediate Similarity	NPC328856
0.7244	Intermediate Similarity	NPC314914
0.7244	Intermediate Similarity	NPC321226
0.7244	Intermediate Similarity	NPC478046
0.7232	Intermediate Similarity	NPC55470
0.723	Intermediate Similarity	NPC94499
0.7227	Intermediate Similarity	NPC198160
0.7215	Intermediate Similarity	NPC473422
0.7215	Intermediate Similarity	NPC87714
0.7212	Intermediate Similarity	NPC316368
0.7212	Intermediate Similarity	NPC77777
0.7212	Intermediate Similarity	NPC284236
0.7202	Intermediate Similarity	NPC2173
0.7202	Intermediate Similarity	NPC328700
0.7202	Intermediate Similarity	NPC119818
0.7202	Intermediate Similarity	NPC202771
0.72	Intermediate Similarity	NPC234772
0.72	Intermediate Similarity	NPC478048
0.72	Intermediate Similarity	NPC471531
0.7198	Intermediate Similarity	NPC474470
0.7198	Intermediate Similarity	NPC85613
0.7198	Intermediate Similarity	NPC237044
0.7195	Intermediate Similarity	NPC207873
0.7195	Intermediate Similarity	NPC100573
0.719	Intermediate Similarity	NPC262725
0.7189	Intermediate Similarity	NPC120671
0.7189	Intermediate Similarity	NPC226652
0.7189	Intermediate Similarity	NPC72788
0.7189	Intermediate Similarity	NPC314100
0.7173	Intermediate Similarity	NPC476258
0.7173	Intermediate Similarity	NPC304837
0.7163	Intermediate Similarity	NPC477258
0.715	Intermediate Similarity	NPC304675
0.7149	Intermediate Similarity	NPC170101
0.7137	Intermediate Similarity	NPC476429
0.7121	Intermediate Similarity	NPC471073
0.7121	Intermediate Similarity	NPC270811
0.7118	Intermediate Similarity	NPC329830
0.7117	Intermediate Similarity	NPC257728
0.7113	Intermediate Similarity	NPC469722
0.7111	Intermediate Similarity	NPC268223
0.7111	Intermediate Similarity	NPC114468
0.7105	Intermediate Similarity	NPC222046
0.7104	Intermediate Similarity	NPC80472
0.7104	Intermediate Similarity	NPC475768
0.7103	Intermediate Similarity	NPC226708
0.7101	Intermediate Similarity	NPC2314
0.71	Intermediate Similarity	NPC122886
0.7095	Intermediate Similarity	NPC473562
0.7093	Intermediate Similarity	NPC313327
0.7089	Intermediate Similarity	NPC174122
0.7089	Intermediate Similarity	NPC314702
0.7089	Intermediate Similarity	NPC64140
0.7089	Intermediate Similarity	NPC141440
0.7087	Intermediate Similarity	NPC311991
0.7087	Intermediate Similarity	NPC250960
0.7087	Intermediate Similarity	NPC474475
0.7087	Intermediate Similarity	NPC71539
0.7085	Intermediate Similarity	NPC168250
0.7083	Intermediate Similarity	NPC188400
0.7081	Intermediate Similarity	NPC15919
0.708	Intermediate Similarity	NPC2905
0.708	Intermediate Similarity	NPC148391
0.7072	Intermediate Similarity	NPC257266
0.7072	Intermediate Similarity	NPC16249
0.7069	Intermediate Similarity	NPC266994
0.7067	Intermediate Similarity	NPC187678
0.7067	Intermediate Similarity	NPC49353
0.7065	Intermediate Similarity	NPC320064
0.7059	Intermediate Similarity	NPC35345
0.7053	Intermediate Similarity	NPC477640
0.7053	Intermediate Similarity	NPC470739
0.7053	Intermediate Similarity	NPC225597
0.7048	Intermediate Similarity	NPC32154
0.7046	Intermediate Similarity	NPC154922
0.7044	Intermediate Similarity	NPC24954
0.7043	Intermediate Similarity	NPC7560
0.7042	Intermediate Similarity	NPC234069
0.7039	Intermediate Similarity	NPC475686
0.7039	Intermediate Similarity	NPC13249
0.7039	Intermediate Similarity	NPC58766
0.7032	Intermediate Similarity	NPC475654
0.7031	Intermediate Similarity	NPC219397
0.7031	Intermediate Similarity	NPC475609
0.7028	Intermediate Similarity	NPC276120
0.7027	Intermediate Similarity	NPC195787
0.7027	Intermediate Similarity	NPC246140
0.7026	Intermediate Similarity	NPC477394
0.7025	Intermediate Similarity	NPC120239
0.7024	Intermediate Similarity	NPC474858
0.7024	Intermediate Similarity	NPC329717
0.7023	Intermediate Similarity	NPC473004
0.7022	Intermediate Similarity	NPC471532
0.7018	Intermediate Similarity	NPC193906
0.7018	Intermediate Similarity	NPC23080
0.7018	Intermediate Similarity	NPC17677
0.7009	Intermediate Similarity	NPC29531
0.7009	Intermediate Similarity	NPC474059
0.7009	Intermediate Similarity	NPC315914
0.7009	Intermediate Similarity	NPC74216
0.7009	Intermediate Similarity	NPC153365
0.7009	Intermediate Similarity	NPC237579
0.7005	Intermediate Similarity	NPC162653
0.7005	Intermediate Similarity	NPC474708
0.7004	Intermediate Similarity	NPC189661
0.6991	Remote Similarity	NPC471825
0.699	Remote Similarity	NPC181653
0.699	Remote Similarity	NPC100566
0.699	Remote Similarity	NPC190332
0.6982	Remote Similarity	NPC14339
0.6982	Remote Similarity	NPC163829
0.6981	Remote Similarity	NPC116284
0.6981	Remote Similarity	NPC102760
0.6971	Remote Similarity	NPC113455

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC99724 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	199
0.1-0.2	596
0.2-0.3	945
0.3-0.4	1876
0.4-0.5	2492
0.5-0.6	2340
0.6-0.7	674
0.7-0.8	39
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	NPD5582	Discontinued
0.7606	Intermediate Similarity	NPD956	Clinical (unspecified phase)
0.7555	Intermediate Similarity	NPD6625	Approved
0.7457	Intermediate Similarity	NPD4846	Phase 2
0.7445	Intermediate Similarity	NPD7186	Phase 3
0.7373	Intermediate Similarity	NPD5102	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD7255	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD2899	Discontinued
0.726	Intermediate Similarity	NPD7281	Phase 3
0.726	Intermediate Similarity	NPD7280	Phase 3
0.7256	Intermediate Similarity	NPD4420	Approved
0.7227	Intermediate Similarity	NPD7263	Phase 2
0.7206	Intermediate Similarity	NPD6365	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD5005	Approved
0.7202	Intermediate Similarity	NPD5006	Approved
0.7179	Intermediate Similarity	NPD6723	Discontinued
0.7175	Intermediate Similarity	NPD683	Approved
0.717	Intermediate Similarity	NPD2843	Phase 2
0.717	Intermediate Similarity	NPD2845	Phase 2
0.7163	Intermediate Similarity	NPD7667	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD6997	Phase 2
0.713	Intermediate Similarity	NPD7238	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD6608	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD7585	Approved
0.708	Intermediate Similarity	NPD7559	Phase 2
0.7072	Intermediate Similarity	NPD7583	Approved
0.7069	Intermediate Similarity	NPD7223	Discontinued
0.7069	Intermediate Similarity	NPD7224	Discontinued
0.7062	Intermediate Similarity	NPD6851	Approved
0.7062	Intermediate Similarity	NPD6853	Approved
0.7056	Intermediate Similarity	NPD3808	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD3912	Discontinued
0.7051	Intermediate Similarity	NPD6621	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD6211	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD6297	Approved
0.7018	Intermediate Similarity	NPD6877	Discontinued
0.7018	Intermediate Similarity	NPD5071	Phase 2
0.7005	Intermediate Similarity	NPD7880	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD3437	Discontinued
0.6986	Remote Similarity	NPD6874	Approved
0.6977	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.697	Remote Similarity	NPD7805	Phase 3
0.6964	Remote Similarity	NPD4859	Phase 1
0.6958	Remote Similarity	NPD7560	Approved
0.6958	Remote Similarity	NPD7025	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD7064	Clinical (unspecified phase)
0.6931	Remote Similarity	NPD2977	Approved
0.6931	Remote Similarity	NPD2978	Approved
0.6923	Remote Similarity	NPD3452	Approved
0.6923	Remote Similarity	NPD3450	Approved
0.692	Remote Similarity	NPD7584	Approved
0.6919	Remote Similarity	NPD7039	Approved
0.6919	Remote Similarity	NPD7038	Approved
0.6909	Remote Similarity	NPD1880	Phase 3
0.6905	Remote Similarity	NPD5900	Clinical (unspecified phase)
0.69	Remote Similarity	NPD5025	Approved
0.6875	Remote Similarity	NPD7607	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD5521	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.6849	Remote Similarity	NPD4885	Approved
0.6847	Remote Similarity	NPD2493	Approved
0.6847	Remote Similarity	NPD2494	Approved
0.6838	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.683	Remote Similarity	NPD3298	Approved
0.6829	Remote Similarity	NPD6533	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD7047	Phase 3
0.6814	Remote Similarity	NPD8027	Approved
0.6813	Remote Similarity	NPD7956	Approved
0.6813	Remote Similarity	NPD7955	Approved
0.6812	Remote Similarity	NPD6457	Approved
0.6807	Remote Similarity	NPD3441	Approved
0.6807	Remote Similarity	NPD3442	Approved
0.6805	Remote Similarity	NPD7048	Phase 3
0.6802	Remote Similarity	NPD5457	Discontinued
0.6786	Remote Similarity	NPD4002	Approved
0.6786	Remote Similarity	NPD4004	Approved
0.6777	Remote Similarity	NPD5313	Approved
0.6777	Remote Similarity	NPD5312	Approved
0.6771	Remote Similarity	NPD6238	Discontinued
0.6769	Remote Similarity	NPD7827	Phase 1
0.6762	Remote Similarity	NPD6716	Phase 1
0.6759	Remote Similarity	NPD8103	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD7810	Phase 3
0.6757	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD7811	Phase 3
0.6756	Remote Similarity	NPD4582	Approved
0.6756	Remote Similarity	NPD4583	Approved
0.6753	Remote Similarity	NPD8149	Discontinued
0.6746	Remote Similarity	NPD5137	Approved
0.6737	Remote Similarity	NPD7821	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD2821	Approved
0.6729	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD7174	Clinical (unspecified phase)
0.6712	Remote Similarity	NPD7296	Approved
0.6712	Remote Similarity	NPD4668	Phase 2
0.6711	Remote Similarity	NPD7597	Clinical (unspecified phase)
0.6706	Remote Similarity	NPD8461	Discontinued
0.6699	Remote Similarity	NPD5183	Approved
0.6699	Remote Similarity	NPD5186	Approved
0.6698	Remote Similarity	NPD3793	Phase 3
0.6697	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6696	Remote Similarity	NPD6321	Discontinued
0.6696	Remote Similarity	NPD6296	Discontinued
0.6682	Remote Similarity	NPD3863	Clinical (unspecified phase)
0.6682	Remote Similarity	NPD4084	Clinical (unspecified phase)
0.6682	Remote Similarity	NPD7125	Discontinued
0.6681	Remote Similarity	NPD4997	Clinical (unspecified phase)
0.6681	Remote Similarity	NPD4467	Phase 2
0.6681	Remote Similarity	NPD4465	Phase 2
0.668	Remote Similarity	NPD7803	Approved
0.6667	Remote Similarity	NPD2974	Approved
0.6667	Remote Similarity	NPD6386	Approved
0.6667	Remote Similarity	NPD6385	Approved
0.6667	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2973	Approved
0.6667	Remote Similarity	NPD2490	Approved
0.6667	Remote Similarity	NPD2975	Approved
0.6667	Remote Similarity	NPD6795	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5496	Approved
0.6667	Remote Similarity	NPD2488	Approved
0.6667	Remote Similarity	NPD8255	Phase 2
0.6653	Remote Similarity	NPD8463	Approved
0.6652	Remote Similarity	NPD6493	Phase 3
0.6652	Remote Similarity	NPD4413	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD4498	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD7906	Approved
0.665	Remote Similarity	NPD824	Approved
0.6638	Remote Similarity	NPD3783	Clinical (unspecified phase)
0.6638	Remote Similarity	NPD3592	Approved
0.6638	Remote Similarity	NPD3591	Approved
0.6636	Remote Similarity	NPD6496	Clinical (unspecified phase)
0.6625	Remote Similarity	NPD7589	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD5866	Approved
0.6622	Remote Similarity	NPD7476	Discontinued
0.6622	Remote Similarity	NPD3964	Approved
0.6621	Remote Similarity	NPD5928	Phase 1
0.6618	Remote Similarity	NPD1337	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD5562	Approved
0.6609	Remote Similarity	NPD5561	Approved
0.6608	Remote Similarity	NPD7891	Discontinued
0.6608	Remote Similarity	NPD6644	Discontinued
0.6607	Remote Similarity	NPD3297	Approved
0.6606	Remote Similarity	NPD5150	Phase 2
0.6606	Remote Similarity	NPD4663	Approved
0.6603	Remote Similarity	NPD5677	Discontinued
0.6602	Remote Similarity	NPD5773	Approved
0.6602	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6602	Remote Similarity	NPD5772	Approved
0.6601	Remote Similarity	NPD1678	Clinical (unspecified phase)
0.6598	Remote Similarity	NPD7284	Clinical (unspecified phase)
0.6595	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6592	Remote Similarity	NPD4604	Approved
0.6592	Remote Similarity	NPD4605	Approved
0.6591	Remote Similarity	NPD5871	Discontinued
0.6588	Remote Similarity	NPD5242	Approved
0.6587	Remote Similarity	NPD4926	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD7417	Discontinued
0.6582	Remote Similarity	NPD4049	Phase 2
0.6578	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6578	Remote Similarity	NPD4580	Approved
0.6577	Remote Similarity	NPD7256	Discontinued
0.6564	Remote Similarity	NPD6478	Clinical (unspecified phase)
0.6564	Remote Similarity	NPD6669	Phase 2
0.6562	Remote Similarity	NPD7862	Clinical (unspecified phase)
0.6559	Remote Similarity	NPD6517	Phase 3
0.6558	Remote Similarity	NPD6654	Clinical (unspecified phase)
0.6556	Remote Similarity	NPD4981	Phase 2
0.6555	Remote Similarity	NPD7279	Phase 2
0.6555	Remote Similarity	NPD7820	Phase 3
0.6555	Remote Similarity	NPD7278	Phase 2
0.6555	Remote Similarity	NPD5566	Clinical (unspecified phase)
0.6548	Remote Similarity	NPD7859	Phase 2
0.6545	Remote Similarity	NPD7886	Phase 2
0.6545	Remote Similarity	NPD7885	Phase 2
0.6544	Remote Similarity	NPD4577	Approved
0.6544	Remote Similarity	NPD4578	Approved
0.6543	Remote Similarity	NPD4373	Phase 2
0.654	Remote Similarity	NPD7907	Approved
0.654	Remote Similarity	NPD5847	Phase 1
0.6537	Remote Similarity	NPD5860	Discontinued
0.6537	Remote Similarity	NPD3296	Phase 1
0.6534	Remote Similarity	NPD8153	Approved
0.6534	Remote Similarity	NPD8152	Approved
0.6533	Remote Similarity	NPD4237	Approved
0.6533	Remote Similarity	NPD7565	Approved
0.6533	Remote Similarity	NPD4236	Phase 3
0.653	Remote Similarity	NPD3857	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD7149	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD5192	Clinical (unspecified phase)
0.6525	Remote Similarity	NPD5519	Discontinued
0.6525	Remote Similarity	NPD4111	Phase 1
0.6525	Remote Similarity	NPD4665	Approved
0.6524	Remote Similarity	NPD2904	Discontinued
0.6524	Remote Similarity	NPD2041	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD2042	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD5823	Approved
0.6523	Remote Similarity	NPD7708	Approved
0.6522	Remote Similarity	NPD4154	Approved
0.652	Remote Similarity	NPD4210	Discontinued
0.652	Remote Similarity	NPD3687	Approved

Structure

CID99724 OpenBabel06191715442D 36 39 0 0 1 0 0 0 0 0999 V2000 7.2985 4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6586 2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0113 3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2767 4.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6368 3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7023 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -0.3090 0.0000 C 0 0 0 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9895 3.6270 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 8.9458 4.0428 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 5.0029 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 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7242 2.2601 0.0000 C 0 0 0 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 -1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0029 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4152 1.3090 0.0000 N 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 9.9239 4.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 3.0032 0.0000 O 0 0 0 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 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5029 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5029 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 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 4 1 0 0 0 0 1 11 2 0 0 0 0 2 5 2 0 0 0 0 2 11 1 0 0 0 0 3 6 2 0 0 0 0 3 11 1 0 0 0 0 4 13 2 0 0 0 0 5 13 1 0 0 0 0 6 19 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 26 1 0 0 0 0 12 14 1 0 0 0 0 13 27 1 0 0 0 0 14 25 1 0 0 0 0 15 23 1 6 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 35 1 0 0 0 0 18 10 1 6 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 25 1 0 0 0 0 19 29 2 0 0 0 0 20 21 1 0 0 0 0 20 30 1 1 0 0 0 21 22 1 0 0 0 0 21 31 1 6 0 0 0 22 24 1 0 0 0 0 22 32 1 1 0 0 0 23 33 2 0 0 0 0 23 34 1 0 0 0 0 24 35 1 6 0 0 0 24 36 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	21574472
ChEMBL	CHEMBL3742286
ZINC

Physicochemical Properties

Molecular Weight:	503.14
ALogP:	-3.736
MLogP:	2.78
XLogP:	0.438
# Rotatable Bonds:	14
Polar Surface Area:	197.45
# H-Bond Aceptor:	9
# H-Bond Donor:	7
# Rings:	4
# Heavy Atoms:	36

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