NPASS Natural Product

Natural Product: NPC41494

Natural Product ID:	NPC41494
Common Name:	(S)-2-((2S,3S)-4-(3-((R)-1-Carboxy-2-(3,4-Dihydroxyphenyl)Ethoxy)-3-Oxoprop-1-Enyl)-2-(3,4-Dihydroxyphenyl)-7-Hydroxy-2,3-Dihydrobenzofuran-3-Carbonyloxy)-3-(3,4-Dihydroxyphenyl)Propanoic Acid
IUPAC Name:	(2R)-2-[(E)-3-[(2S,3S)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
Synonyms:
Molecular Formula:	C36H30O16
Standard InCHIKey:	SNKFFCBZYFGCQN-ZQDRKSDISA-N
Standard InCHI:	InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28+,31+,32-/m1/s1
Canonical SMILES:	O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1[C@H](C(=O)O[C@H](C(=O)O)Cc1ccc(c(c1)O)O)[C@H](O2)c1ccc(c(c1)O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO23256	Mentha arvensis	Species	Lamiaceae	Eukaryota	TM-MC*
NPO13857	Mentha canadensis	Species	Lamiaceae	Eukaryota	TM-MC*
NPO28626	Isodon rubescens	Species	Lamiaceae	Eukaryota	TM-MC*
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	TM-MC*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT68	Individual Protein	Aldose reductase	Rattus norvegicus	IC50	=	2630.27	nM	10.1007/s00044-011-9681-6

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 NPC41494 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	329
0.1-0.2	1152
0.2-0.3	2307
0.3-0.4	4993
0.4-0.5	7002
0.5-0.6	3877
0.6-0.7	3947
0.7-0.8	6140
0.8-0.85	1043
0.85-0.9	90
0.9-0.95	2
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC216403
1.0	High Similarity	NPC186100
0.9684	High Similarity	NPC144557
0.9623	High Similarity	NPC134047
0.9623	High Similarity	NPC272750
0.9623	High Similarity	NPC173729
0.9623	High Similarity	NPC223006
0.9141	High Similarity	NPC45943
0.9018	High Similarity	NPC216916
0.8929	High Similarity	NPC476370
0.8896	High Similarity	NPC471750
0.8876	High Similarity	NPC476374
0.8869	High Similarity	NPC91043
0.8869	High Similarity	NPC180768
0.8868	High Similarity	NPC221091
0.8868	High Similarity	NPC259576
0.8857	High Similarity	NPC201814
0.8851	High Similarity	NPC269625
0.8812	High Similarity	NPC300329
0.8788	High Similarity	NPC469889
0.8765	High Similarity	NPC469888
0.8758	High Similarity	NPC267091
0.875	High Similarity	NPC167231
0.875	High Similarity	NPC215802
0.8728	High Similarity	NPC170203
0.8727	High Similarity	NPC472962
0.8727	High Similarity	NPC472961
0.8713	High Similarity	NPC473630
0.8704	High Similarity	NPC115203
0.8696	High Similarity	NPC243891
0.8686	High Similarity	NPC112380
0.8659	High Similarity	NPC470896
0.8659	High Similarity	NPC473275
0.8655	High Similarity	NPC98583
0.8655	High Similarity	NPC316539
0.8647	High Similarity	NPC476365
0.8636	High Similarity	NPC475360
0.8629	High Similarity	NPC231254
0.8623	High Similarity	NPC476371
0.8623	High Similarity	NPC476372
0.8621	High Similarity	NPC475996
0.8621	High Similarity	NPC47883
0.8614	High Similarity	NPC53889
0.8614	High Similarity	NPC301089
0.8611	High Similarity	NPC3474
0.8608	High Similarity	NPC160378
0.8606	High Similarity	NPC114179
0.8606	High Similarity	NPC68324
0.8606	High Similarity	NPC160512
0.8606	High Similarity	NPC289322
0.8606	High Similarity	NPC156818
0.8606	High Similarity	NPC38779
0.8598	High Similarity	NPC80489
0.8596	High Similarity	NPC100251
0.8596	High Similarity	NPC65333
0.8589	High Similarity	NPC475595
0.8589	High Similarity	NPC475216
0.8589	High Similarity	NPC83663
0.8589	High Similarity	NPC475145
0.8589	High Similarity	NPC266084
0.8589	High Similarity	NPC475162
0.8589	High Similarity	NPC473544
0.8588	High Similarity	NPC7839
0.8588	High Similarity	NPC205721
0.8588	High Similarity	NPC119094
0.8588	High Similarity	NPC142291
0.8588	High Similarity	NPC173872
0.858	High Similarity	NPC469650
0.858	High Similarity	NPC477517
0.858	High Similarity	NPC226725
0.858	High Similarity	NPC111490
0.858	High Similarity	NPC261623
0.8571	High Similarity	NPC135831
0.8571	High Similarity	NPC297503
0.8571	High Similarity	NPC97119
0.8563	High Similarity	NPC80956
0.8555	High Similarity	NPC154741
0.8555	High Similarity	NPC296018
0.8554	High Similarity	NPC87317
0.8545	High Similarity	NPC88803
0.8545	High Similarity	NPC104983
0.8545	High Similarity	NPC300845
0.8545	High Similarity	NPC291948
0.8545	High Similarity	NPC250436
0.8538	High Similarity	NPC102277
0.8538	High Similarity	NPC279209
0.8531	High Similarity	NPC469649
0.8531	High Similarity	NPC65489
0.8531	High Similarity	NPC260521
0.8529	High Similarity	NPC473818
0.8528	High Similarity	NPC270268
0.8528	High Similarity	NPC476434
0.8523	High Similarity	NPC154527
0.8514	High Similarity	NPC8940
0.8508	High Similarity	NPC189312
0.8506	High Similarity	NPC476773
0.8506	High Similarity	NPC475783
0.8503	High Similarity	NPC476373
0.8503	High Similarity	NPC24164
0.8494	Intermediate Similarity	NPC125495
0.8488	Intermediate Similarity	NPC472454
0.8488	Intermediate Similarity	NPC247964
0.8488	Intermediate Similarity	NPC186847
0.8488	Intermediate Similarity	NPC257667
0.8488	Intermediate Similarity	NPC174700
0.8483	Intermediate Similarity	NPC158214
0.8483	Intermediate Similarity	NPC240200
0.8483	Intermediate Similarity	NPC223534
0.8483	Intermediate Similarity	NPC477083
0.8483	Intermediate Similarity	NPC477081
0.8483	Intermediate Similarity	NPC290289
0.848	Intermediate Similarity	NPC280493
0.848	Intermediate Similarity	NPC107627
0.848	Intermediate Similarity	NPC476279
0.8476	Intermediate Similarity	NPC295646
0.8476	Intermediate Similarity	NPC44730
0.8475	Intermediate Similarity	NPC104910
0.8475	Intermediate Similarity	NPC474093
0.8466	Intermediate Similarity	NPC150977
0.8462	Intermediate Similarity	NPC100425
0.8457	Intermediate Similarity	NPC244903
0.8452	Intermediate Similarity	NPC112418
0.8452	Intermediate Similarity	NPC231758
0.8448	Intermediate Similarity	NPC473713
0.8448	Intermediate Similarity	NPC472723
0.8448	Intermediate Similarity	NPC156955
0.8447	Intermediate Similarity	NPC221383
0.8447	Intermediate Similarity	NPC143892
0.8447	Intermediate Similarity	NPC283081
0.8447	Intermediate Similarity	NPC299090
0.8436	Intermediate Similarity	NPC472721
0.8436	Intermediate Similarity	NPC472720
0.8436	Intermediate Similarity	NPC187632
0.8436	Intermediate Similarity	NPC469652
0.8436	Intermediate Similarity	NPC472724
0.8436	Intermediate Similarity	NPC160543
0.8436	Intermediate Similarity	NPC93065
0.8436	Intermediate Similarity	NPC31208
0.8434	Intermediate Similarity	NPC318432
0.843	Intermediate Similarity	NPC472803
0.8427	Intermediate Similarity	NPC475179
0.8427	Intermediate Similarity	NPC248315
0.8421	Intermediate Similarity	NPC469521
0.8421	Intermediate Similarity	NPC298847
0.8421	Intermediate Similarity	NPC150131
0.8421	Intermediate Similarity	NPC128403
0.8418	Intermediate Similarity	NPC38473
0.8412	Intermediate Similarity	NPC477840
0.8409	Intermediate Similarity	NPC117668
0.8409	Intermediate Similarity	NPC125352
0.8402	Intermediate Similarity	NPC477841
0.8402	Intermediate Similarity	NPC144843
0.8402	Intermediate Similarity	NPC174311
0.8402	Intermediate Similarity	NPC22324
0.8402	Intermediate Similarity	NPC219927
0.8402	Intermediate Similarity	NPC471745
0.8402	Intermediate Similarity	NPC164937
0.8402	Intermediate Similarity	NPC473445
0.84	Intermediate Similarity	NPC113836
0.84	Intermediate Similarity	NPC297807
0.84	Intermediate Similarity	NPC477880
0.84	Intermediate Similarity	NPC98546
0.84	Intermediate Similarity	NPC37668
0.84	Intermediate Similarity	NPC253521
0.84	Intermediate Similarity	NPC477882
0.8398	Intermediate Similarity	NPC476358
0.8395	Intermediate Similarity	NPC472969
0.8393	Intermediate Similarity	NPC471744
0.8393	Intermediate Similarity	NPC24627
0.8393	Intermediate Similarity	NPC44507
0.8391	Intermediate Similarity	NPC287243
0.8391	Intermediate Similarity	NPC193377
0.8389	Intermediate Similarity	NPC97924
0.8389	Intermediate Similarity	NPC40078
0.8389	Intermediate Similarity	NPC264302
0.8389	Intermediate Similarity	NPC471091
0.8383	Intermediate Similarity	NPC143328
0.8382	Intermediate Similarity	NPC47386
0.8375	Intermediate Similarity	NPC470130
0.8373	Intermediate Similarity	NPC180901
0.8373	Intermediate Similarity	NPC300757
0.8372	Intermediate Similarity	NPC266545
0.8372	Intermediate Similarity	NPC202428
0.8365	Intermediate Similarity	NPC67467
0.8364	Intermediate Similarity	NPC474656
0.8364	Intermediate Similarity	NPC131121
0.8363	Intermediate Similarity	NPC472452
0.8363	Intermediate Similarity	NPC471823
0.8363	Intermediate Similarity	NPC224851
0.8363	Intermediate Similarity	NPC171985
0.8363	Intermediate Similarity	NPC43065
0.8363	Intermediate Similarity	NPC320741
0.8362	Intermediate Similarity	NPC470718
0.8362	Intermediate Similarity	NPC129533
0.8362	Intermediate Similarity	NPC123259
0.8354	Intermediate Similarity	NPC477334
0.8353	Intermediate Similarity	NPC291977
0.8353	Intermediate Similarity	NPC227297
0.8353	Intermediate Similarity	NPC89131
0.8352	Intermediate Similarity	NPC93685

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC41494 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	324
0.1-0.2	844
0.2-0.3	1658
0.3-0.4	2542
0.4-0.5	1980
0.5-0.6	1120
0.6-0.7	508
0.7-0.8	163
0.8-0.85	20
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8596	High Similarity	NPD7993	Clinical (unspecified phase)
0.8545	High Similarity	NPD4868	Clinical (unspecified phase)
0.8352	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD3882	Suspended
0.8304	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8304	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8304	Intermediate Similarity	NPD6166	Phase 2
0.8246	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.8212	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8208	Intermediate Similarity	NPD3818	Discontinued
0.8182	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8155	Intermediate Similarity	NPD3817	Phase 2
0.8136	Intermediate Similarity	NPD8313	Approved
0.8136	Intermediate Similarity	NPD8312	Approved
0.8095	Intermediate Similarity	NPD1465	Phase 2
0.8086	Intermediate Similarity	NPD6190	Approved
0.8081	Intermediate Similarity	NPD6232	Discontinued
0.8057	Intermediate Similarity	NPD5844	Phase 1
0.8046	Intermediate Similarity	NPD7473	Discontinued
0.8036	Intermediate Similarity	NPD1934	Approved
0.8023	Intermediate Similarity	NPD7199	Phase 2
0.8012	Intermediate Similarity	NPD6234	Discontinued
0.7978	Intermediate Similarity	NPD7808	Phase 3
0.7966	Intermediate Similarity	NPD6797	Phase 2
0.7953	Intermediate Similarity	NPD7075	Discontinued
0.7921	Intermediate Similarity	NPD7251	Discontinued
0.7882	Intermediate Similarity	NPD2801	Approved
0.7882	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7879	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7861	Intermediate Similarity	NPD5494	Approved
0.7849	Intermediate Similarity	NPD3749	Approved
0.7836	Intermediate Similarity	NPD5402	Approved
0.7826	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7824	Intermediate Similarity	NPD37	Approved
0.7816	Intermediate Similarity	NPD8127	Discontinued
0.7809	Intermediate Similarity	NPD7074	Phase 3
0.7809	Intermediate Similarity	NPD7472	Approved
0.7802	Intermediate Similarity	NPD8434	Phase 2
0.7797	Intermediate Similarity	NPD3751	Discontinued
0.7797	Intermediate Similarity	NPD7228	Approved
0.7791	Intermediate Similarity	NPD4966	Approved
0.7791	Intermediate Similarity	NPD4965	Approved
0.7791	Intermediate Similarity	NPD4967	Phase 2
0.7784	Intermediate Similarity	NPD1512	Approved
0.7778	Intermediate Similarity	NPD7819	Suspended
0.7778	Intermediate Similarity	NPD8455	Phase 2
0.7778	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD3787	Discontinued
0.7753	Intermediate Similarity	NPD7054	Approved
0.7725	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD7685	Pre-registration
0.7719	Intermediate Similarity	NPD6801	Discontinued
0.7714	Intermediate Similarity	NPD6959	Discontinued
0.7688	Intermediate Similarity	NPD7768	Phase 2
0.7684	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7673	Intermediate Similarity	NPD6798	Discontinued
0.7665	Intermediate Similarity	NPD6799	Approved
0.7665	Intermediate Similarity	NPD1511	Approved
0.7644	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD6355	Discontinued
0.7633	Intermediate Similarity	NPD5403	Approved
0.763	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7602	Intermediate Similarity	NPD6599	Discontinued
0.7602	Intermediate Similarity	NPD4380	Phase 2
0.759	Intermediate Similarity	NPD4628	Phase 3
0.7578	Intermediate Similarity	NPD4060	Phase 1
0.7558	Intermediate Similarity	NPD7411	Suspended
0.7556	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7544	Intermediate Similarity	NPD3226	Approved
0.753	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7528	Intermediate Similarity	NPD3926	Phase 2
0.7516	Intermediate Similarity	NPD6233	Phase 2
0.7515	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD5401	Approved
0.7514	Intermediate Similarity	NPD8150	Discontinued
0.75	Intermediate Similarity	NPD919	Approved
0.7485	Intermediate Similarity	NPD3750	Approved
0.7453	Intermediate Similarity	NPD3764	Approved
0.7442	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD7240	Approved
0.7432	Intermediate Similarity	NPD6559	Discontinued
0.7412	Intermediate Similarity	NPD2532	Approved
0.7412	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD2534	Approved
0.7412	Intermediate Similarity	NPD2533	Approved
0.7381	Intermediate Similarity	NPD8166	Discontinued
0.7374	Intermediate Similarity	NPD7229	Phase 3
0.7368	Intermediate Similarity	NPD6273	Approved
0.7365	Intermediate Similarity	NPD1549	Phase 2
0.7365	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7435	Discontinued
0.7318	Intermediate Similarity	NPD1247	Approved
0.7317	Intermediate Similarity	NPD447	Suspended
0.731	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD7033	Discontinued
0.7283	Intermediate Similarity	NPD1653	Approved
0.7256	Intermediate Similarity	NPD1613	Approved
0.7256	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD5404	Approved
0.7246	Intermediate Similarity	NPD2935	Discontinued
0.7246	Intermediate Similarity	NPD5406	Approved
0.7246	Intermediate Similarity	NPD5408	Approved
0.7246	Intermediate Similarity	NPD5405	Approved
0.7245	Intermediate Similarity	NPD4002	Approved
0.7245	Intermediate Similarity	NPD4004	Approved
0.7236	Intermediate Similarity	NPD8151	Discontinued
0.7231	Intermediate Similarity	NPD2494	Approved
0.7231	Intermediate Similarity	NPD3452	Approved
0.7231	Intermediate Similarity	NPD3450	Approved
0.7231	Intermediate Similarity	NPD2493	Approved
0.7213	Intermediate Similarity	NPD7177	Discontinued
0.7212	Intermediate Similarity	NPD230	Phase 1
0.7211	Intermediate Similarity	NPD2488	Approved
0.7211	Intermediate Similarity	NPD2490	Approved
0.7208	Intermediate Similarity	NPD4582	Approved
0.7208	Intermediate Similarity	NPD4583	Approved
0.7202	Intermediate Similarity	NPD2344	Approved
0.7202	Intermediate Similarity	NPD5763	Approved
0.7202	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD5762	Approved
0.7202	Intermediate Similarity	NPD7266	Discontinued
0.7202	Intermediate Similarity	NPD2346	Discontinued
0.72	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD7874	Approved
0.7186	Intermediate Similarity	NPD2799	Discontinued
0.7186	Intermediate Similarity	NPD1510	Phase 2
0.7186	Intermediate Similarity	NPD3748	Approved
0.7179	Intermediate Similarity	NPD6777	Approved
0.7179	Intermediate Similarity	NPD6782	Approved
0.7179	Intermediate Similarity	NPD6776	Approved
0.7179	Intermediate Similarity	NPD6778	Approved
0.7179	Intermediate Similarity	NPD6781	Approved
0.7179	Intermediate Similarity	NPD6779	Approved
0.7179	Intermediate Similarity	NPD6780	Approved
0.7178	Intermediate Similarity	NPD7095	Approved
0.7176	Intermediate Similarity	NPD4110	Phase 3
0.7176	Intermediate Similarity	NPD7003	Approved
0.7176	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD1608	Approved
0.7157	Intermediate Similarity	NPD7680	Approved
0.715	Intermediate Similarity	NPD7667	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD2796	Approved
0.7143	Intermediate Similarity	NPD7458	Discontinued
0.7134	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7121	Intermediate Similarity	NPD8320	Phase 1
0.7121	Intermediate Similarity	NPD7871	Phase 2
0.7121	Intermediate Similarity	NPD8319	Approved
0.7121	Intermediate Similarity	NPD7870	Phase 2
0.7117	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD7446	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD7783	Phase 2
0.7079	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD3027	Phase 3
0.7071	Intermediate Similarity	NPD7697	Approved
0.7071	Intermediate Similarity	NPD7698	Approved
0.7071	Intermediate Similarity	NPD7696	Phase 3
0.7059	Intermediate Similarity	NPD5958	Discontinued
0.7055	Intermediate Similarity	NPD2861	Phase 2
0.7055	Intermediate Similarity	NPD9494	Approved
0.7055	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD943	Approved
0.7041	Intermediate Similarity	NPD1551	Phase 2
0.7041	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD2797	Approved
0.7035	Intermediate Similarity	NPD2309	Approved
0.703	Intermediate Similarity	NPD3268	Approved
0.703	Intermediate Similarity	NPD2313	Discontinued
0.7026	Intermediate Similarity	NPD2974	Approved
0.7026	Intermediate Similarity	NPD2975	Approved
0.7026	Intermediate Similarity	NPD2973	Approved
0.7024	Intermediate Similarity	NPD7097	Phase 1
0.7019	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD7907	Approved
0.7018	Intermediate Similarity	NPD6674	Discontinued
0.7015	Intermediate Similarity	NPD7701	Phase 2
0.7012	Intermediate Similarity	NPD4908	Phase 1
0.7006	Intermediate Similarity	NPD1933	Approved
0.7005	Intermediate Similarity	NPD4580	Approved
0.7	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD7801	Approved
0.6988	Remote Similarity	NPD4062	Phase 3
0.6981	Remote Similarity	NPD17	Approved
0.6979	Remote Similarity	NPD4287	Approved
0.6977	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD7038	Approved
0.6968	Remote Similarity	NPD7039	Approved
0.6966	Remote Similarity	NPD6386	Approved
0.6966	Remote Similarity	NPD6385	Approved
0.6954	Remote Similarity	NPD7390	Discontinued
0.6946	Remote Similarity	NPD1240	Approved
0.6941	Remote Similarity	NPD2438	Suspended
0.6938	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD1203	Approved
0.6932	Remote Similarity	NPD920	Approved

Structure

CID41494 OpenBabel06191715372D 52 56 0 0 1 0 0 0 0 0999 V2000 8.5374 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0559 -3.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -2.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4034 -1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7251 -4.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -3.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 -2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3431 -2.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 -1.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 -1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 -2.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4034 -2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7032 -4.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -3.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5374 -2.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0122 -3.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -2.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 0.1691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7177 -2.0874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0733 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 -3.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 -1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2694 -2.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3723 -4.8521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -4.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 2.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5374 -3.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9904 -2.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 -2.6456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 -0.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5374 0.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 1.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 -3.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4305 -3.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 -2.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 -1.3443 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 6 2 0 0 0 0 1 16 1 0 0 0 0 2 7 2 0 0 0 0 2 17 1 0 0 0 0 3 9 2 0 0 0 0 3 18 1 0 0 0 0 4 8 2 0 0 0 0 4 19 1 0 0 0 0 5 10 2 0 0 0 0 5 18 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 29 1 0 0 0 0 11 16 2 0 0 0 0 11 24 1 0 0 0 0 12 17 2 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 15 26 1 0 0 0 0 18 30 2 0 0 0 0 20 24 2 0 0 0 0 20 37 1 0 0 0 0 21 25 2 0 0 0 0 21 38 1 0 0 0 0 22 26 2 0 0 0 0 22 39 1 0 0 0 0 23 33 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 13 1 1 0 0 0 27 34 1 0 0 0 0 27 50 1 0 0 0 0 28 14 1 1 0 0 0 28 35 1 0 0 0 0 28 51 1 0 0 0 0 29 44 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 6 0 0 0 32 19 1 1 0 0 0 32 52 1 0 0 0 0 33 52 1 0 0 0 0 34 45 2 0 0 0 0 34 46 1 0 0 0 0 35 47 2 0 0 0 0 35 48 1 0 0 0 0 36 49 2 0 0 0 0 36 51 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	13991587
ChEMBL	CHEMBL2261308
ZINC

Physicochemical Properties

Molecular Weight:	718.15
ALogP:	-4.0614
MLogP:	3.66
XLogP:	2.819
# Rotatable Bonds:	23
Polar Surface Area:	278.04
# H-Bond Aceptor:	8
# H-Bond Donor:	9
# Rings:	5
# Heavy Atoms:	52

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