NPASS Natural Product

Natural Product: NPC470927

Natural Product ID:	NPC470927
Common Name:	Velutinoside Iii
IUPAC Name:	[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Synonyms:	Velutinoside Iii
Molecular Formula:	C42H58O24
Standard InCHIKey:	HHUJWIFTKLKKSE-ORAGUUTESA-N
Standard InCHI:	InChI=1S/C42H58O24/c1-17-28(48)32(52)38(66-40-33(53)29(49)22(46)15-59-40)42(61-17)65-37-35(55)41(58-11-10-19-5-8-23(56-2)21(45)12-19)63-26(16-60-39-34(54)31(51)30(50)25(14-43)62-39)36(37)64-27(47)9-6-18-4-7-20(44)24(13-18)57-3/h4-9,12-13,17,22,25-26,28-46,48-55H,10-11,14-16H2,1-3H3/b9-6+/t17-,22+,25+,26+,28-,29+,30+,31-,32+,33-,34+,35+,36+,37+,38+,39+,40-,41+,42-/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)OC)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O[C@@H]2OC[C@H]([C@H]([C@@H]2O)O)O)O)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
NPO6536	Marrubium velutinum	Species	Lamiaceae	Eukaryota				PMID[17287127]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT43	Individual Protein	Tyrosinase	Agaricus bisporus	Inhibition	=	13.21	%	PubChem BioAssay data set

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 NPC470927 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	245
0.1-0.2	1062
0.2-0.3	2529
0.3-0.4	5702
0.4-0.5	6346
0.5-0.6	4387
0.6-0.7	5642
0.7-0.8	4073
0.8-0.85	644
0.85-0.9	153
0.9-0.95	72
0.95-1	34

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC257970
0.993	High Similarity	NPC473427
0.993	High Similarity	NPC306890
0.993	High Similarity	NPC470933
0.993	High Similarity	NPC476398
0.993	High Similarity	NPC94871
0.993	High Similarity	NPC259347
0.993	High Similarity	NPC471062
0.993	High Similarity	NPC476386
0.9789	High Similarity	NPC232992
0.9648	High Similarity	NPC34927
0.9648	High Similarity	NPC100998
0.9648	High Similarity	NPC34587
0.9648	High Similarity	NPC252292
0.9648	High Similarity	NPC476382
0.9586	High Similarity	NPC188393
0.9586	High Similarity	NPC470934
0.9577	High Similarity	NPC64195
0.9507	High Similarity	NPC119537
0.9507	High Similarity	NPC476384
0.9507	High Similarity	NPC476378
0.9507	High Similarity	NPC247032
0.9507	High Similarity	NPC205864
0.9507	High Similarity	NPC476375
0.9507	High Similarity	NPC476380
0.9507	High Similarity	NPC264632
0.9507	High Similarity	NPC476397
0.9507	High Similarity	NPC175214
0.9507	High Similarity	NPC298257
0.9507	High Similarity	NPC76406
0.9507	High Similarity	NPC112
0.9507	High Similarity	NPC476381
0.9507	High Similarity	NPC269141
0.9507	High Similarity	NPC96795
0.9444	High Similarity	NPC476865
0.9437	High Similarity	NPC222433
0.9437	High Similarity	NPC140502
0.9437	High Similarity	NPC265648
0.9375	High Similarity	NPC476864
0.9375	High Similarity	NPC287615
0.9375	High Similarity	NPC216819
0.9375	High Similarity	NPC476869
0.9375	High Similarity	NPC83743
0.9375	High Similarity	NPC262182
0.9375	High Similarity	NPC476868
0.9375	High Similarity	NPC476866
0.9366	High Similarity	NPC47471
0.9366	High Similarity	NPC476377
0.9366	High Similarity	NPC476385
0.9366	High Similarity	NPC134405
0.932	High Similarity	NPC476871
0.9315	High Similarity	NPC28651
0.9315	High Similarity	NPC261122
0.9315	High Similarity	NPC210611
0.9315	High Similarity	NPC3460
0.9315	High Similarity	NPC80732
0.9315	High Similarity	NPC300262
0.9315	High Similarity	NPC192763
0.9315	High Similarity	NPC201148
0.9315	High Similarity	NPC215095
0.9315	High Similarity	NPC199311
0.931	High Similarity	NPC229505
0.9306	High Similarity	NPC476867
0.9296	High Similarity	NPC475530
0.9296	High Similarity	NPC473799
0.9257	High Similarity	NPC85192
0.9257	High Similarity	NPC7145
0.9257	High Similarity	NPC143480
0.9257	High Similarity	NPC125823
0.9236	High Similarity	NPC478239
0.9225	High Similarity	NPC89105
0.9225	High Similarity	NPC472350
0.9225	High Similarity	NPC64141
0.9225	High Similarity	NPC205195
0.9225	High Similarity	NPC476383
0.9225	High Similarity	NPC197316
0.9225	High Similarity	NPC81515
0.9225	High Similarity	NPC68092
0.9195	High Similarity	NPC478268
0.9172	High Similarity	NPC141455
0.9172	High Similarity	NPC110063
0.9172	High Similarity	NPC196063
0.9172	High Similarity	NPC296954
0.9172	High Similarity	NPC300894
0.9167	High Similarity	NPC157816
0.9156	High Similarity	NPC246024
0.9155	High Similarity	NPC476376
0.9155	High Similarity	NPC78363
0.9155	High Similarity	NPC260425
0.9122	High Similarity	NPC90896
0.9122	High Similarity	NPC283839
0.9122	High Similarity	NPC106138
0.9103	High Similarity	NPC105005
0.9103	High Similarity	NPC113680
0.9103	High Similarity	NPC278961
0.9097	High Similarity	NPC186406
0.9085	High Similarity	NPC157554
0.9067	High Similarity	NPC289967
0.9067	High Similarity	NPC472612
0.9067	High Similarity	NPC472611
0.9048	High Similarity	NPC199928
0.9041	High Similarity	NPC232228
0.9034	High Similarity	NPC473792
0.9034	High Similarity	NPC473873
0.9028	High Similarity	NPC202700
0.9014	High Similarity	NPC263829
0.8993	High Similarity	NPC478242
0.8968	High Similarity	NPC149873
0.8968	High Similarity	NPC7191
0.8958	High Similarity	NPC100389
0.8958	High Similarity	NPC226005
0.8954	High Similarity	NPC11411
0.8951	High Similarity	NPC52277
0.8951	High Similarity	NPC199459
0.8951	High Similarity	NPC177035
0.8944	High Similarity	NPC135127
0.8944	High Similarity	NPC287597
0.8944	High Similarity	NPC34293
0.8944	High Similarity	NPC35731
0.8944	High Similarity	NPC886
0.8912	High Similarity	NPC292443
0.8897	High Similarity	NPC106944
0.8896	High Similarity	NPC471878
0.8889	High Similarity	NPC126206
0.8889	High Similarity	NPC138738
0.8889	High Similarity	NPC131532
0.8889	High Similarity	NPC470413
0.8881	High Similarity	NPC476870
0.8874	High Similarity	NPC473621
0.8851	High Similarity	NPC473909
0.8851	High Similarity	NPC143120
0.8851	High Similarity	NPC274960
0.8844	High Similarity	NPC40305
0.8839	High Similarity	NPC478269
0.8828	High Similarity	NPC171134
0.8828	High Similarity	NPC328273
0.8828	High Similarity	NPC321184
0.8828	High Similarity	NPC321638
0.8819	High Similarity	NPC471665
0.8819	High Similarity	NPC471664
0.8819	High Similarity	NPC186418
0.8819	High Similarity	NPC37468
0.8816	High Similarity	NPC476352
0.8816	High Similarity	NPC106818
0.8816	High Similarity	NPC215060
0.8803	High Similarity	NPC473285
0.88	High Similarity	NPC23677
0.88	High Similarity	NPC478237
0.8784	High Similarity	NPC297342
0.8782	High Similarity	NPC478265
0.8759	High Similarity	NPC304152
0.8758	High Similarity	NPC469778
0.8758	High Similarity	NPC295941
0.8758	High Similarity	NPC100925
0.8758	High Similarity	NPC469774
0.8758	High Similarity	NPC32723
0.8758	High Similarity	NPC469777
0.8758	High Similarity	NPC469776
0.8758	High Similarity	NPC150442
0.8758	High Similarity	NPC135334
0.8758	High Similarity	NPC469773
0.8758	High Similarity	NPC469775
0.8758	High Similarity	NPC87403
0.8758	High Similarity	NPC469772
0.8742	High Similarity	NPC59516
0.8732	High Similarity	NPC46137
0.8732	High Similarity	NPC246869
0.8732	High Similarity	NPC248307
0.8732	High Similarity	NPC235294
0.8732	High Similarity	NPC138777
0.8732	High Similarity	NPC225384
0.8732	High Similarity	NPC65942
0.8726	High Similarity	NPC478267
0.871	High Similarity	NPC478266
0.8707	High Similarity	NPC472711
0.8693	High Similarity	NPC53587
0.8693	High Similarity	NPC176186
0.8693	High Similarity	NPC169404
0.8684	High Similarity	NPC475224
0.8681	High Similarity	NPC471883
0.8681	High Similarity	NPC187194
0.8675	High Similarity	NPC280945
0.8675	High Similarity	NPC116229
0.8675	High Similarity	NPC93924
0.8671	High Similarity	NPC254275
0.8658	High Similarity	NPC471063
0.8654	High Similarity	NPC226759
0.8649	High Similarity	NPC469559
0.8636	High Similarity	NPC471874
0.8634	High Similarity	NPC197708
0.8634	High Similarity	NPC658
0.8627	High Similarity	NPC478249
0.8627	High Similarity	NPC269914
0.8618	High Similarity	NPC111785
0.8618	High Similarity	NPC475250
0.8616	High Similarity	NPC227297
0.8609	High Similarity	NPC473480
0.8609	High Similarity	NPC97240
0.8609	High Similarity	NPC15538
0.8609	High Similarity	NPC175275

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470927 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	256
0.1-0.2	820
0.2-0.3	1629
0.3-0.4	2785
0.4-0.5	1914
0.5-0.6	1144
0.6-0.7	532
0.7-0.8	72
0.8-0.85	8
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9225	High Similarity	NPD7266	Discontinued
0.8377	Intermediate Similarity	NPD1653	Approved
0.8242	Intermediate Similarity	NPD7472	Approved
0.8242	Intermediate Similarity	NPD7074	Phase 3
0.8182	Intermediate Similarity	NPD7054	Approved
0.8144	Intermediate Similarity	NPD7685	Pre-registration
0.8121	Intermediate Similarity	NPD7228	Approved
0.8095	Intermediate Similarity	NPD7808	Phase 3
0.8036	Intermediate Similarity	NPD7251	Discontinued
0.7976	Intermediate Similarity	NPD6797	Phase 2
0.7959	Intermediate Similarity	NPD3027	Phase 3
0.7888	Intermediate Similarity	NPD8455	Phase 2
0.7778	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7719	Intermediate Similarity	NPD7240	Approved
0.7697	Intermediate Similarity	NPD6234	Discontinued
0.7692	Intermediate Similarity	NPD3818	Discontinued
0.7683	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7682	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7682	Intermediate Similarity	NPD1613	Approved
0.7671	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7661	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7643	Intermediate Similarity	NPD6190	Approved
0.763	Intermediate Similarity	NPD8313	Approved
0.763	Intermediate Similarity	NPD8312	Approved
0.7628	Intermediate Similarity	NPD6674	Discontinued
0.7607	Intermediate Similarity	NPD37	Approved
0.7576	Intermediate Similarity	NPD4966	Approved
0.7576	Intermediate Similarity	NPD4965	Approved
0.7576	Intermediate Similarity	NPD4967	Phase 2
0.7574	Intermediate Similarity	NPD6166	Phase 2
0.7574	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7544	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD1091	Approved
0.7415	Intermediate Similarity	NPD3705	Approved
0.7407	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD1934	Approved
0.7351	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD1357	Approved
0.7314	Intermediate Similarity	NPD6559	Discontinued
0.7312	Intermediate Similarity	NPD7680	Approved
0.7308	Intermediate Similarity	NPD7097	Phase 1
0.7294	Intermediate Similarity	NPD7199	Phase 2
0.7294	Intermediate Similarity	NPD8127	Discontinued
0.7283	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD228	Approved
0.725	Intermediate Similarity	NPD8166	Discontinued
0.725	Intermediate Similarity	NPD4628	Phase 3
0.7246	Intermediate Similarity	NPD1465	Phase 2
0.7246	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD5844	Phase 1
0.7202	Intermediate Similarity	NPD3817	Phase 2
0.7192	Intermediate Similarity	NPD5536	Phase 2
0.7169	Intermediate Similarity	NPD4380	Phase 2
0.7143	Intermediate Similarity	NPD2978	Approved
0.7143	Intermediate Similarity	NPD2977	Approved
0.7143	Intermediate Similarity	NPD2801	Approved
0.7118	Intermediate Similarity	NPD7075	Discontinued
0.7115	Intermediate Similarity	NPD4060	Phase 1
0.711	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD7945	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD1652	Phase 2
0.707	Intermediate Similarity	NPD230	Phase 1
0.707	Intermediate Similarity	NPD4340	Discontinued
0.7059	Intermediate Similarity	NPD3882	Suspended
0.7055	Intermediate Similarity	NPD5058	Phase 3
0.7051	Intermediate Similarity	NPD6233	Phase 2
0.7034	Intermediate Similarity	NPD5283	Phase 1
0.7032	Intermediate Similarity	NPD7095	Approved
0.7031	Intermediate Similarity	NPD8151	Discontinued
0.7013	Intermediate Similarity	NPD2861	Phase 2
0.7006	Intermediate Similarity	NPD7458	Discontinued
0.7006	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD3620	Phase 2
0.7	Intermediate Similarity	NPD5402	Approved
0.6989	Remote Similarity	NPD3751	Discontinued
0.6983	Remote Similarity	NPD7549	Discontinued
0.6974	Remote Similarity	NPD2983	Phase 2
0.6974	Remote Similarity	NPD2982	Phase 2
0.6972	Remote Similarity	NPD1358	Approved
0.6968	Remote Similarity	NPD4908	Phase 1
0.6966	Remote Similarity	NPD7843	Approved
0.6962	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD5124	Phase 1
0.6962	Remote Similarity	NPD1933	Approved
0.6959	Remote Similarity	NPD7783	Phase 2
0.6959	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD6232	Discontinued
0.6946	Remote Similarity	NPD3687	Approved
0.6946	Remote Similarity	NPD3686	Approved
0.6941	Remote Similarity	NPD7819	Suspended
0.6941	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6932	Remote Similarity	NPD7473	Discontinued
0.6923	Remote Similarity	NPD6386	Approved
0.6923	Remote Similarity	NPD6385	Approved
0.6919	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD6653	Approved
0.6909	Remote Similarity	NPD1511	Approved
0.6908	Remote Similarity	NPD2981	Phase 2
0.6906	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD9494	Approved
0.6903	Remote Similarity	NPD3018	Phase 2
0.6899	Remote Similarity	NPD1558	Phase 1
0.6894	Remote Similarity	NPD2935	Discontinued
0.6887	Remote Similarity	NPD3496	Discontinued
0.6886	Remote Similarity	NPD5403	Approved
0.6885	Remote Similarity	NPD6842	Approved
0.6885	Remote Similarity	NPD6841	Approved
0.6885	Remote Similarity	NPD6843	Phase 3
0.6879	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD6798	Discontinued
0.6875	Remote Similarity	NPD4538	Approved
0.6875	Remote Similarity	NPD4536	Approved
0.6875	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD3060	Approved
0.6871	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD7435	Discontinued
0.6857	Remote Similarity	NPD3787	Discontinued
0.6855	Remote Similarity	NPD6355	Discontinued
0.6852	Remote Similarity	NPD5762	Approved
0.6852	Remote Similarity	NPD5763	Approved
0.6842	Remote Similarity	NPD422	Phase 1
0.6839	Remote Similarity	NPD5494	Approved
0.6833	Remote Similarity	NPD7038	Approved
0.6833	Remote Similarity	NPD7039	Approved
0.6829	Remote Similarity	NPD4110	Phase 3
0.6829	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD1512	Approved
0.6826	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD7157	Approved
0.6807	Remote Similarity	NPD4357	Discontinued
0.6805	Remote Similarity	NPD3455	Phase 2
0.6784	Remote Similarity	NPD6801	Discontinued
0.6783	Remote Similarity	NPD3134	Approved
0.6771	Remote Similarity	NPD7698	Approved
0.6771	Remote Similarity	NPD7696	Phase 3
0.6771	Remote Similarity	NPD7697	Approved
0.6768	Remote Similarity	NPD4236	Phase 3
0.6768	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD4237	Approved
0.6766	Remote Similarity	NPD5401	Approved
0.6766	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD7028	Phase 2
0.6763	Remote Similarity	NPD7768	Phase 2
0.6759	Remote Similarity	NPD3022	Approved
0.6759	Remote Similarity	NPD3021	Approved
0.675	Remote Similarity	NPD447	Suspended
0.6748	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD5563	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD8320	Phase 1
0.6736	Remote Similarity	NPD8319	Approved
0.6735	Remote Similarity	NPD7874	Approved
0.6735	Remote Similarity	NPD5535	Approved
0.6735	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6732	Remote Similarity	NPD1610	Phase 2
0.673	Remote Similarity	NPD4062	Phase 3
0.6728	Remote Similarity	NPD7033	Discontinued
0.6728	Remote Similarity	NPD4108	Discontinued
0.6728	Remote Similarity	NPD5960	Phase 3
0.6728	Remote Similarity	NPD5588	Approved
0.6727	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD3750	Approved
0.6727	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6725	Remote Similarity	NPD7411	Suspended
0.6719	Remote Similarity	NPD6823	Phase 2
0.6718	Remote Similarity	NPD7701	Phase 2
0.6711	Remote Similarity	NPD5125	Phase 3
0.6711	Remote Similarity	NPD4626	Approved
0.6711	Remote Similarity	NPD5126	Approved
0.671	Remote Similarity	NPD3225	Approved
0.671	Remote Similarity	NPD8651	Approved
0.6707	Remote Similarity	NPD6799	Approved
0.6705	Remote Similarity	NPD5353	Approved
0.6705	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6702	Remote Similarity	NPD6781	Approved
0.6702	Remote Similarity	NPD6780	Approved
0.6702	Remote Similarity	NPD6778	Approved
0.6702	Remote Similarity	NPD6782	Approved
0.6702	Remote Similarity	NPD6777	Approved
0.6702	Remote Similarity	NPD6776	Approved
0.6702	Remote Similarity	NPD6779	Approved
0.669	Remote Similarity	NPD2684	Approved
0.6689	Remote Similarity	NPD1548	Phase 1
0.6687	Remote Similarity	NPD4140	Approved
0.6685	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5177	Phase 3
0.6667	Remote Similarity	NPD3536	Discontinued
0.6649	Remote Similarity	NPD8150	Discontinued
0.6649	Remote Similarity	NPD7870	Phase 2
0.6649	Remote Similarity	NPD8434	Phase 2
0.6649	Remote Similarity	NPD7871	Phase 2

Structure

NPC470927 OpenBabel07101719122D 66 71 0 0 1 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -7.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -8.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -7.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -6.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 2 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 -6.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0000 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 6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -8.0000 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 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 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 -6.9282 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -7.5000 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 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 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 -0.8660 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 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 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 56 1 0 0 0 0 3 57 1 0 0 0 0 4 7 2 0 0 0 0 4 18 1 0 0 0 0 5 8 2 0 0 0 0 5 19 1 0 0 0 0 6 9 2 0 0 0 0 6 18 1 0 0 0 0 7 20 1 0 0 0 0 8 23 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 58 1 0 0 0 0 12 19 2 0 0 0 0 12 21 1 0 0 0 0 13 18 2 0 0 0 0 13 24 1 0 0 0 0 14 43 1 0 0 0 0 15 22 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 17 1 1 1 0 0 0 17 28 1 0 0 0 0 17 61 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 29 1 0 0 0 0 22 46 1 1 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 14 1 6 0 0 0 25 30 1 0 0 0 0 25 62 1 0 0 0 0 26 16 1 1 0 0 0 26 36 1 0 0 0 0 26 63 1 0 0 0 0 27 47 2 0 0 0 0 27 64 1 0 0 0 0 28 32 1 0 0 0 0 28 48 1 6 0 0 0 29 33 1 0 0 0 0 29 49 1 1 0 0 0 30 31 1 0 0 0 0 30 50 1 1 0 0 0 31 34 1 0 0 0 0 31 51 1 6 0 0 0 32 38 1 0 0 0 0 32 52 1 1 0 0 0 33 40 1 0 0 0 0 33 53 1 6 0 0 0 34 39 1 0 0 0 0 34 54 1 1 0 0 0 35 37 1 0 0 0 0 35 41 1 0 0 0 0 35 55 1 6 0 0 0 36 37 1 0 0 0 0 36 64 1 6 0 0 0 37 65 1 1 0 0 0 38 42 1 0 0 0 0 38 66 1 1 0 0 0 39 60 1 6 0 0 0 39 62 1 0 0 0 0 40 59 1 0 0 0 0 40 66 1 6 0 0 0 41 58 1 1 0 0 0 41 63 1 0 0 0 0 42 61 1 0 0 0 0 42 65 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44429869
ChEMBL	CHEMBL231869
ZINC

Physicochemical Properties

Molecular Weight:	946.33
ALogP:	-6.4639
MLogP:	3.44
XLogP:	-2.424
# Rotatable Bonds:	33
Polar Surface Area:	361.36
# H-Bond Aceptor:	20
# H-Bond Donor:	12
# Rings:	6
# Heavy Atoms:	66

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