NPASS Natural Product

Natural Product: NPC473630

Natural Product ID:	NPC473630
Common Name:	Potassium;Sodium;(2R)-2-[(1R)-3-[(1R)-1-Carboxylato-2-(3,4-Dihydroxyphenyl)Ethoxy]Carbonyl-1-(3,4-Dihydroxyphenyl)-6-Hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,2-Dihydronaphthalene-2-Carbonyl]Oxy-3-(3,4-Dihydroxyphenyl)Propanoate
IUPAC Name:	potassium;sodium;(2R)-2-[(1R)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-6-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoate
Synonyms:
Molecular Formula:	C42H40O21.K.Na
Standard InCHIKey:	FKGADXLCCJYOLT-QZDWXOJISA-L
Standard InCHI:	InChI=1S/C42H40O21.K.Na/c43-15-32-35(51)36(52)37(53)42(63-32)62-29-14-20-19(13-28(29)50)11-21(40(58)60-30(38(54)55)9-16-1-4-22(44)25(47)7-16)34(33(20)18-3-6-24(46)27(49)12-18)41(59)61-31(39(56)57)10-17-2-5-23(45)26(48)8-17;;/h1-8,11-14,30-37,42-53H,9-10,15H2,(H,54,55)(H,56,57);;/q;2*+1/p-2/t30-,31-,32-,33-,34?,35-,36+,37-,42-;;/m1../s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2cc3c(cc2O)C=C(C([C@@H]3c2ccc(c(c2)O)O)C(=O)O[C@@H](C(=O)O)Cc2ccc(c(c2)O)[O-])C(=O)O[C@@H](C(=O)O)Cc2ccc(c(c2)O)[O-])[C@@H]([C@H]([C@@H]1O)O)O.[Na+].[K+]
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
NPO11421	Arnebia euchroma	Species	Boraginaceae	Eukaryota				PMID[7775984]

Biological Activity

Activity Type	# Activity
EC50	1
IC50	1
Others	1

Activity Type	# Activity
Cell Line	1
Organism	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	30	ug/ml	22749392
NPT759	Cell Line	H9	Homo sapiens	IC50	=	60	ug/ml	8904842
NPT2	Others	Unspecified		Ratio IC50/EC50	=	2		8904842

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 NPC473630 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	342
0.1-0.2	1165
0.2-0.3	2367
0.3-0.4	4693
0.4-0.5	6828
0.5-0.6	4725
0.6-0.7	5603
0.7-0.8	4518
0.8-0.85	574
0.85-0.9	74
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8951	High Similarity	NPC475216
0.8951	High Similarity	NPC475145
0.8951	High Similarity	NPC475595
0.8951	High Similarity	NPC475162
0.8951	High Similarity	NPC473544
0.8951	High Similarity	NPC266084
0.8951	High Similarity	NPC83663
0.8922	High Similarity	NPC227297
0.892	High Similarity	NPC7839
0.892	High Similarity	NPC142291
0.8855	High Similarity	NPC44507
0.883	High Similarity	NPC469778
0.883	High Similarity	NPC135334
0.883	High Similarity	NPC469775
0.883	High Similarity	NPC469776
0.883	High Similarity	NPC469774
0.883	High Similarity	NPC469772
0.883	High Similarity	NPC32723
0.883	High Similarity	NPC295941
0.883	High Similarity	NPC469773
0.883	High Similarity	NPC469777
0.883	High Similarity	NPC100925
0.8824	High Similarity	NPC471870
0.8814	High Similarity	NPC119094
0.8814	High Similarity	NPC205721
0.8814	High Similarity	NPC173872
0.8802	High Similarity	NPC149873
0.8802	High Similarity	NPC7191
0.8795	High Similarity	NPC469654
0.8765	High Similarity	NPC128403
0.8764	High Similarity	NPC201814
0.8736	High Similarity	NPC47191
0.8735	High Similarity	NPC223335
0.8735	High Similarity	NPC40920
0.8713	High Similarity	NPC216403
0.8713	High Similarity	NPC41494
0.8713	High Similarity	NPC186100
0.8686	High Similarity	NPC80956
0.8675	High Similarity	NPC163635
0.8671	High Similarity	NPC471871
0.8671	High Similarity	NPC316539
0.8626	High Similarity	NPC3474
0.8623	High Similarity	NPC471878
0.8621	High Similarity	NPC193377
0.8619	High Similarity	NPC476358
0.8614	High Similarity	NPC131532
0.8614	High Similarity	NPC38699
0.8606	High Similarity	NPC245615
0.8606	High Similarity	NPC299706
0.8606	High Similarity	NPC115466
0.8606	High Similarity	NPC61604
0.8596	High Similarity	NPC59516
0.8588	High Similarity	NPC25889
0.8588	High Similarity	NPC476203
0.8571	High Similarity	NPC471750
0.8571	High Similarity	NPC472723
0.8571	High Similarity	NPC92403
0.8571	High Similarity	NPC170018
0.8571	High Similarity	NPC76112
0.8571	High Similarity	NPC478269
0.8571	High Similarity	NPC66820
0.8563	High Similarity	NPC11411
0.8555	High Similarity	NPC179240
0.8554	High Similarity	NPC160882
0.8547	High Similarity	NPC65489
0.8545	High Similarity	NPC478268
0.8539	High Similarity	NPC231254
0.8537	High Similarity	NPC476871
0.8537	High Similarity	NPC259576
0.8537	High Similarity	NPC221091
0.8531	High Similarity	NPC8940
0.8529	High Similarity	NPC471873
0.8512	High Similarity	NPC133984
0.8508	High Similarity	NPC264302
0.8497	Intermediate Similarity	NPC198125
0.8497	Intermediate Similarity	NPC197708
0.8497	Intermediate Similarity	NPC658
0.8497	Intermediate Similarity	NPC149300
0.8497	Intermediate Similarity	NPC95421
0.8494	Intermediate Similarity	NPC471874
0.8492	Intermediate Similarity	NPC111490
0.8492	Intermediate Similarity	NPC104910
0.8492	Intermediate Similarity	NPC261623
0.8492	Intermediate Similarity	NPC474093
0.8485	Intermediate Similarity	NPC300329
0.8485	Intermediate Similarity	NPC125823
0.8485	Intermediate Similarity	NPC143480
0.8485	Intermediate Similarity	NPC85192
0.8485	Intermediate Similarity	NPC7145
0.8483	Intermediate Similarity	NPC129533
0.8483	Intermediate Similarity	NPC97119
0.8483	Intermediate Similarity	NPC135831
0.8483	Intermediate Similarity	NPC297503
0.8483	Intermediate Similarity	NPC123259
0.848	Intermediate Similarity	NPC100425
0.8475	Intermediate Similarity	NPC275690
0.8475	Intermediate Similarity	NPC161609
0.8471	Intermediate Similarity	NPC471869
0.8471	Intermediate Similarity	NPC478267
0.8466	Intermediate Similarity	NPC297574
0.8466	Intermediate Similarity	NPC79736
0.8466	Intermediate Similarity	NPC67629
0.8453	Intermediate Similarity	NPC160543
0.8453	Intermediate Similarity	NPC472720
0.8453	Intermediate Similarity	NPC469652
0.8453	Intermediate Similarity	NPC472724
0.8453	Intermediate Similarity	NPC472721
0.8453	Intermediate Similarity	NPC93065
0.8453	Intermediate Similarity	NPC31208
0.8452	Intermediate Similarity	NPC470896
0.8452	Intermediate Similarity	NPC473275
0.8452	Intermediate Similarity	NPC228357
0.8448	Intermediate Similarity	NPC280385
0.8448	Intermediate Similarity	NPC52598
0.8444	Intermediate Similarity	NPC469649
0.8444	Intermediate Similarity	NPC475179
0.8444	Intermediate Similarity	NPC260521
0.8444	Intermediate Similarity	NPC105591
0.8439	Intermediate Similarity	NPC185498
0.8427	Intermediate Similarity	NPC170203
0.8424	Intermediate Similarity	NPC229882
0.8424	Intermediate Similarity	NPC189312
0.8424	Intermediate Similarity	NPC158635
0.8421	Intermediate Similarity	NPC144557
0.8421	Intermediate Similarity	NPC246024
0.8418	Intermediate Similarity	NPC267549
0.8415	Intermediate Similarity	NPC116229
0.84	Intermediate Similarity	NPC102851
0.84	Intermediate Similarity	NPC5786
0.8398	Intermediate Similarity	NPC158214
0.8398	Intermediate Similarity	NPC240200
0.8398	Intermediate Similarity	NPC269046
0.8398	Intermediate Similarity	NPC223534
0.8398	Intermediate Similarity	NPC290289
0.8395	Intermediate Similarity	NPC160378
0.8389	Intermediate Similarity	NPC469650
0.8383	Intermediate Similarity	NPC44730
0.8382	Intermediate Similarity	NPC306475
0.838	Intermediate Similarity	NPC470718
0.8372	Intermediate Similarity	NPC223006
0.8372	Intermediate Similarity	NPC272750
0.8372	Intermediate Similarity	NPC14294
0.8372	Intermediate Similarity	NPC116759
0.8372	Intermediate Similarity	NPC121290
0.8372	Intermediate Similarity	NPC100420
0.8372	Intermediate Similarity	NPC134047
0.8372	Intermediate Similarity	NPC173729
0.8371	Intermediate Similarity	NPC198902
0.8364	Intermediate Similarity	NPC473427
0.8364	Intermediate Similarity	NPC471062
0.8364	Intermediate Similarity	NPC306890
0.8364	Intermediate Similarity	NPC259347
0.8364	Intermediate Similarity	NPC44452
0.8364	Intermediate Similarity	NPC476386
0.8364	Intermediate Similarity	NPC470933
0.8364	Intermediate Similarity	NPC476398
0.8364	Intermediate Similarity	NPC478242
0.8364	Intermediate Similarity	NPC94871
0.8363	Intermediate Similarity	NPC216916
0.8363	Intermediate Similarity	NPC115624
0.8362	Intermediate Similarity	NPC475054
0.8362	Intermediate Similarity	NPC473713
0.8352	Intermediate Similarity	NPC98583
0.8352	Intermediate Similarity	NPC124828
0.8352	Intermediate Similarity	NPC199357
0.8352	Intermediate Similarity	NPC187632
0.8352	Intermediate Similarity	NPC314672
0.8344	Intermediate Similarity	NPC476868
0.8344	Intermediate Similarity	NPC286245
0.8344	Intermediate Similarity	NPC274960
0.8344	Intermediate Similarity	NPC476866
0.8344	Intermediate Similarity	NPC473909
0.8344	Intermediate Similarity	NPC272619
0.8344	Intermediate Similarity	NPC143120
0.8344	Intermediate Similarity	NPC476864
0.8344	Intermediate Similarity	NPC476869
0.8343	Intermediate Similarity	NPC72554
0.8343	Intermediate Similarity	NPC97817
0.8343	Intermediate Similarity	NPC478055
0.8343	Intermediate Similarity	NPC237202
0.8343	Intermediate Similarity	NPC30011
0.8343	Intermediate Similarity	NPC475360
0.8343	Intermediate Similarity	NPC471405
0.8333	Intermediate Similarity	NPC470720
0.8333	Intermediate Similarity	NPC469888
0.8333	Intermediate Similarity	NPC311389
0.8333	Intermediate Similarity	NPC470713
0.8333	Intermediate Similarity	NPC194095
0.8333	Intermediate Similarity	NPC460984
0.8333	Intermediate Similarity	NPC327032
0.8333	Intermediate Similarity	NPC470271
0.8333	Intermediate Similarity	NPC167045
0.8333	Intermediate Similarity	NPC469521
0.8333	Intermediate Similarity	NPC21359
0.8333	Intermediate Similarity	NPC470717
0.8333	Intermediate Similarity	NPC191046
0.8333	Intermediate Similarity	NPC473818
0.8333	Intermediate Similarity	NPC114120
0.8333	Intermediate Similarity	NPC25946
0.8324	Intermediate Similarity	NPC53680

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473630 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	344
0.1-0.2	883
0.2-0.3	1691
0.3-0.4	2639
0.4-0.5	1998
0.5-0.6	1019
0.6-0.7	465
0.7-0.8	106
0.8-0.85	14
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8571	High Similarity	NPD8312	Approved
0.8571	High Similarity	NPD8313	Approved
0.8439	Intermediate Similarity	NPD7228	Approved
0.8333	Intermediate Similarity	NPD8455	Phase 2
0.8268	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8232	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8192	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8142	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.814	Intermediate Similarity	NPD6234	Discontinued
0.8059	Intermediate Similarity	NPD37	Approved
0.8045	Intermediate Similarity	NPD7240	Approved
0.8023	Intermediate Similarity	NPD4967	Phase 2
0.8023	Intermediate Similarity	NPD4965	Approved
0.8023	Intermediate Similarity	NPD4966	Approved
0.8	Intermediate Similarity	NPD7808	Phase 3
0.8	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7944	Intermediate Similarity	NPD7685	Pre-registration
0.7944	Intermediate Similarity	NPD7251	Discontinued
0.7919	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7889	Intermediate Similarity	NPD6797	Phase 2
0.7866	Intermediate Similarity	NPD7266	Discontinued
0.7853	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7841	Intermediate Similarity	NPD8127	Discontinued
0.7833	Intermediate Similarity	NPD7472	Approved
0.7833	Intermediate Similarity	NPD7074	Phase 3
0.7821	Intermediate Similarity	NPD3751	Discontinued
0.7784	Intermediate Similarity	NPD6190	Approved
0.7778	Intermediate Similarity	NPD7054	Approved
0.7778	Intermediate Similarity	NPD5844	Phase 1
0.774	Intermediate Similarity	NPD7199	Phase 2
0.7725	Intermediate Similarity	NPD8166	Discontinued
0.7722	Intermediate Similarity	NPD3818	Discontinued
0.772	Intermediate Similarity	NPD7680	Approved
0.7709	Intermediate Similarity	NPD6166	Phase 2
0.7709	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7709	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.768	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7665	Intermediate Similarity	NPD6674	Discontinued
0.7629	Intermediate Similarity	NPD7435	Discontinued
0.7616	Intermediate Similarity	NPD1653	Approved
0.7604	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7598	Intermediate Similarity	NPD3787	Discontinued
0.7588	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD7473	Discontinued
0.7525	Intermediate Similarity	NPD8151	Discontinued
0.75	Intermediate Similarity	NPD6232	Discontinued
0.75	Intermediate Similarity	NPD1465	Phase 2
0.7487	Intermediate Similarity	NPD7874	Approved
0.7487	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7472	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD7097	Phase 1
0.7459	Intermediate Similarity	NPD6559	Discontinued
0.7447	Intermediate Similarity	NPD8434	Phase 2
0.7411	Intermediate Similarity	NPD7871	Phase 2
0.7411	Intermediate Similarity	NPD8320	Phase 1
0.7411	Intermediate Similarity	NPD8319	Approved
0.7411	Intermediate Similarity	NPD7870	Phase 2
0.7385	Intermediate Similarity	NPD6781	Approved
0.7385	Intermediate Similarity	NPD6778	Approved
0.7385	Intermediate Similarity	NPD6779	Approved
0.7385	Intermediate Similarity	NPD6780	Approved
0.7385	Intermediate Similarity	NPD6777	Approved
0.7385	Intermediate Similarity	NPD6782	Approved
0.7385	Intermediate Similarity	NPD6776	Approved
0.7374	Intermediate Similarity	NPD7075	Discontinued
0.7371	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD7697	Approved
0.736	Intermediate Similarity	NPD7698	Approved
0.736	Intermediate Similarity	NPD7696	Phase 3
0.7354	Intermediate Similarity	NPD8150	Discontinued
0.734	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6233	Phase 2
0.731	Intermediate Similarity	NPD4628	Phase 3
0.73	Intermediate Similarity	NPD7701	Phase 2
0.7299	Intermediate Similarity	NPD6273	Approved
0.7289	Intermediate Similarity	NPD4060	Phase 1
0.7277	Intermediate Similarity	NPD7801	Approved
0.7277	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7277	Intermediate Similarity	NPD7783	Phase 2
0.7273	Intermediate Similarity	NPD7458	Discontinued
0.7273	Intermediate Similarity	NPD6798	Discontinued
0.7263	Intermediate Similarity	NPD3817	Phase 2
0.7263	Intermediate Similarity	NPD5402	Approved
0.7257	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7253	Intermediate Similarity	NPD6959	Discontinued
0.7247	Intermediate Similarity	NPD1934	Approved
0.7246	Intermediate Similarity	NPD6355	Discontinued
0.7241	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD7768	Phase 2
0.7222	Intermediate Similarity	NPD3882	Suspended
0.7212	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD7819	Suspended
0.7194	Intermediate Similarity	NPD7700	Phase 2
0.7194	Intermediate Similarity	NPD7699	Phase 2
0.7143	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7136	Intermediate Similarity	NPD6823	Phase 2
0.7135	Intermediate Similarity	NPD5762	Approved
0.7135	Intermediate Similarity	NPD5763	Approved
0.7135	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7128	Intermediate Similarity	NPD6535	Approved
0.7128	Intermediate Similarity	NPD6534	Approved
0.711	Intermediate Similarity	NPD3750	Approved
0.711	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD7095	Approved
0.7083	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD1613	Approved
0.7079	Intermediate Similarity	NPD3226	Approved
0.7072	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD5403	Approved
0.7056	Intermediate Similarity	NPD6801	Discontinued
0.7045	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD7446	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD7028	Phase 2
0.7039	Intermediate Similarity	NPD4380	Phase 2
0.7017	Intermediate Similarity	NPD2801	Approved
0.7011	Intermediate Similarity	NPD5494	Approved
0.7011	Intermediate Similarity	NPD7003	Approved
0.7011	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD4110	Phase 3
0.7006	Intermediate Similarity	NPD3027	Phase 3
0.6964	Remote Similarity	NPD3764	Approved
0.6954	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD5401	Approved
0.6911	Remote Similarity	NPD7038	Approved
0.6911	Remote Similarity	NPD7039	Approved
0.691	Remote Similarity	NPD1512	Approved
0.6906	Remote Similarity	NPD7411	Suspended
0.6902	Remote Similarity	NPD3749	Approved
0.6882	Remote Similarity	NPD3620	Phase 2
0.6882	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD2438	Suspended
0.6851	Remote Similarity	NPD6599	Discontinued
0.6848	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6847	Remote Similarity	NPD4002	Approved
0.6847	Remote Similarity	NPD4004	Approved
0.6845	Remote Similarity	NPD7229	Phase 3
0.6845	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD2346	Discontinued
0.6832	Remote Similarity	NPD3450	Approved
0.6832	Remote Similarity	NPD3452	Approved
0.6832	Remote Similarity	NPD2494	Approved
0.6832	Remote Similarity	NPD2493	Approved
0.6824	Remote Similarity	NPD8032	Phase 2
0.6824	Remote Similarity	NPD4062	Phase 3
0.6821	Remote Similarity	NPD3748	Approved
0.6818	Remote Similarity	NPD6212	Phase 3
0.6818	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD6213	Phase 3
0.6814	Remote Similarity	NPD4583	Approved
0.6814	Remote Similarity	NPD4582	Approved
0.6802	Remote Similarity	NPD2490	Approved
0.6802	Remote Similarity	NPD2488	Approved
0.68	Remote Similarity	NPD5958	Discontinued
0.6798	Remote Similarity	NPD6799	Approved
0.6798	Remote Similarity	NPD1511	Approved
0.6789	Remote Similarity	NPD7177	Discontinued
0.6789	Remote Similarity	NPD7799	Discontinued
0.6788	Remote Similarity	NPD7549	Discontinued
0.6786	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD4140	Approved
0.6782	Remote Similarity	NPD5406	Approved
0.6782	Remote Similarity	NPD5408	Approved
0.6782	Remote Similarity	NPD5405	Approved
0.6782	Remote Similarity	NPD5404	Approved
0.6768	Remote Similarity	NPD7296	Approved
0.6765	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.675	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD4908	Phase 1
0.6744	Remote Similarity	NPD1933	Approved
0.6744	Remote Similarity	NPD4340	Discontinued
0.6744	Remote Similarity	NPD230	Phase 1
0.6727	Remote Similarity	NPD3705	Approved
0.6727	Remote Similarity	NPD1091	Approved
0.6721	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD1283	Approved
0.6705	Remote Similarity	NPD4534	Discontinued
0.6705	Remote Similarity	NPD6653	Approved
0.6699	Remote Similarity	NPD7999	Approved
0.6698	Remote Similarity	NPD8404	Phase 2
0.6687	Remote Similarity	NPD1608	Approved
0.6686	Remote Similarity	NPD2861	Phase 2
0.6686	Remote Similarity	NPD2935	Discontinued
0.6686	Remote Similarity	NPD2979	Phase 3
0.6667	Remote Similarity	NPD7985	Registered
0.6667	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2797	Approved
0.6667	Remote Similarity	NPD7827	Phase 1
0.6667	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD4666	Phase 3
0.6649	Remote Similarity	NPD8368	Discontinued
0.6647	Remote Similarity	NPD447	Suspended
0.6647	Remote Similarity	NPD5735	Approved
0.6634	Remote Similarity	NPD2974	Approved

Structure

NPC473630 OpenBabel07101718272D 63 68 0 0 1 0 0 0 0 0999 V2000 3.0981 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.8923 -7.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.8923 -6.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.0263 -6.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1603 -6.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -7.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.7583 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -10.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0263 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -9.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 16 1 0 0 0 0 2 5 2 0 0 0 0 2 17 1 0 0 0 0 3 6 2 0 0 0 0 3 18 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 16 2 0 0 0 0 7 25 1 0 0 0 0 8 17 2 0 0 0 0 8 26 1 0 0 0 0 9 16 1 0 0 0 0 9 30 1 0 0 0 0 10 17 1 0 0 0 0 10 31 1 0 0 0 0 11 19 1 0 0 0 0 11 21 2 0 0 0 0 12 18 2 0 0 0 0 12 27 1 0 0 0 0 13 19 1 0 0 0 0 13 28 2 0 0 0 0 14 20 1 0 0 0 0 14 29 2 0 0 0 0 15 32 1 0 0 0 0 15 43 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 40 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 62 1 0 0 0 0 30 38 1 0 0 0 0 30 60 1 0 0 0 0 31 39 1 0 0 0 0 31 61 1 0 0 0 0 32 35 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 34 41 1 0 0 0 0 35 36 1 0 0 0 0 35 51 1 0 0 0 0 36 37 1 0 0 0 0 36 52 1 0 0 0 0 37 42 1 0 0 0 0 37 53 1 0 0 0 0 38 54 2 0 0 0 0 38 55 1 0 0 0 0 39 56 2 0 0 0 0 39 57 1 0 0 0 0 40 58 2 0 0 0 0 40 60 1 0 0 0 0 41 59 2 0 0 0 0 41 61 1 0 0 0 0 42 62 1 0 0 0 0 42 63 1 0 0 0 0 M CHG 2 44 -1 45 -1 M END $$$$

External Identifiers

PubChem CID	44575679
ChEMBL	CHEMBL447613
ZINC

Physicochemical Properties

Molecular Weight:	878.19
ALogP:	-6.8221
MLogP:	3.77
XLogP:	1.15
# Rotatable Bonds:	29
Polar Surface Area:	373.85
# H-Bond Aceptor:	13
# H-Bond Donor:	11
# Rings:	6
# Heavy Atoms:	63

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