NPASS Natural Product

Natural Product: NPC111785

Natural Product ID:	NPC111785
Common Name:	4-Hydroxymethyl-2-Methoxyphenyl 6-O-Benzoyl-Beta-D-Glucopyranoside
IUPAC Name:	[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
Synonyms:
Molecular Formula:	C21H24O9
Standard InCHIKey:	UFMHRCWIOQTPRQ-GQUPQBGVSA-N
Standard InCHI:	InChI=1S/C21H24O9/c1-27-15-9-12(10-22)7-8-14(15)29-21-19(25)18(24)17(23)16(30-21)11-28-20(26)13-5-3-2-4-6-13/h2-9,16-19,21-25H,10-11H2,1H3/t16-,17-,18+,19-,21-/m1/s1
Canonical SMILES:	OCc1ccc(c(c1)OC)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[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
NPO4446	Prunus davidiana	Species	Rosaceae	Eukaryota	Seeds			PMID[23985009]

Biological Activity

Activity Type	# Activity
IC50	5
Others	3

Activity Type	# Activity
Cell Line	5
Subcellular	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1084	Subcellular	Liver microsomes	Rattus norvegicus	Inhibition	=	42	%	18163588
NPT1084	Subcellular	Liver microsomes	Rattus norvegicus	Inhibition	=	51	%	18088097
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	>	10000	nM	25734623
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	>	10000	nM	10924180
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	PubChem BioAssay data set
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	>	10000	nM	23999041
NPT1084	Subcellular	Liver microsomes	Rattus norvegicus	Inhibition	=	41	%	25147607
NPT179	Cell Line	A2780	Homo sapiens	IC50	>	10000	nM	10579870

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 NPC111785 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	247
0.1-0.2	1029
0.2-0.3	2236
0.3-0.4	5050
0.4-0.5	7049
0.5-0.6	3703
0.6-0.7	4010
0.7-0.8	5691
0.8-0.85	1424
0.85-0.9	394
0.9-0.95	48
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9792	High Similarity	NPC134905
0.9792	High Similarity	NPC36130
0.9658	High Similarity	NPC194095
0.9658	High Similarity	NPC191046
0.9658	High Similarity	NPC327032
0.9592	High Similarity	NPC10205
0.9589	High Similarity	NPC137813
0.9527	High Similarity	NPC471405
0.9463	High Similarity	NPC133984
0.9456	High Similarity	NPC157898
0.94	High Similarity	NPC289811
0.94	High Similarity	NPC160780
0.9338	High Similarity	NPC239966
0.9338	High Similarity	NPC203020
0.9333	High Similarity	NPC1913
0.9301	High Similarity	NPC478239
0.9276	High Similarity	NPC311803
0.9276	High Similarity	NPC472859
0.9276	High Similarity	NPC25389
0.9236	High Similarity	NPC471028
0.9231	High Similarity	NPC157816
0.9216	High Similarity	NPC33298
0.9216	High Similarity	NPC285108
0.9211	High Similarity	NPC166277
0.9211	High Similarity	NPC119125
0.9205	High Similarity	NPC226759
0.9205	High Similarity	NPC472860
0.9184	High Similarity	NPC98809
0.9184	High Similarity	NPC476394
0.9161	High Similarity	NPC186406
0.9149	High Similarity	NPC37468
0.9145	High Similarity	NPC287872
0.9145	High Similarity	NPC74319
0.9122	High Similarity	NPC205054
0.9116	High Similarity	NPC140722
0.9116	High Similarity	NPC472969
0.9116	High Similarity	NPC4958
0.9116	High Similarity	NPC92054
0.911	High Similarity	NPC291153
0.911	High Similarity	NPC199928
0.9103	High Similarity	NPC473090
0.9103	High Similarity	NPC232228
0.9097	High Similarity	NPC31081
0.9097	High Similarity	NPC65833
0.9097	High Similarity	NPC245219
0.9097	High Similarity	NPC140502
0.9085	High Similarity	NPC289346
0.9079	High Similarity	NPC223335
0.9079	High Similarity	NPC40920
0.9067	High Similarity	NPC310661
0.9067	High Similarity	NPC105827
0.9054	High Similarity	NPC478242
0.9034	High Similarity	NPC242756
0.9028	High Similarity	NPC80098
0.9021	High Similarity	NPC100389
0.902	High Similarity	NPC469654
0.8993	High Similarity	NPC473091
0.8993	High Similarity	NPC227980
0.8993	High Similarity	NPC182350
0.8993	High Similarity	NPC229882
0.8993	High Similarity	NPC158635
0.8981	High Similarity	NPC116745
0.898	High Similarity	NPC476865
0.8973	High Similarity	NPC292443
0.8968	High Similarity	NPC246024
0.8968	High Similarity	NPC90905
0.8968	High Similarity	NPC148273
0.8968	High Similarity	NPC4013
0.8961	High Similarity	NPC44507
0.8958	High Similarity	NPC202700
0.894	High Similarity	NPC61604
0.894	High Similarity	NPC299706
0.894	High Similarity	NPC115466
0.894	High Similarity	NPC245615
0.8933	High Similarity	NPC93619
0.8926	High Similarity	NPC106138
0.8924	High Similarity	NPC658
0.8924	High Similarity	NPC197708
0.8912	High Similarity	NPC476864
0.8912	High Similarity	NPC476868
0.8912	High Similarity	NPC100998
0.8912	High Similarity	NPC252292
0.8912	High Similarity	NPC476866
0.8912	High Similarity	NPC34587
0.8912	High Similarity	NPC476382
0.8912	High Similarity	NPC34927
0.8912	High Similarity	NPC476869
0.891	High Similarity	NPC121290
0.8903	High Similarity	NPC71780
0.8903	High Similarity	NPC217950
0.8882	High Similarity	NPC185103
0.8881	High Similarity	NPC157554
0.8881	High Similarity	NPC186418
0.8881	High Similarity	NPC471345
0.8874	High Similarity	NPC289438
0.8874	High Similarity	NPC75695
0.8861	High Similarity	NPC298847
0.8859	High Similarity	NPC116229
0.8859	High Similarity	NPC478237
0.8859	High Similarity	NPC93924
0.8846	High Similarity	NPC41009
0.8846	High Similarity	NPC22324
0.8846	High Similarity	NPC61594
0.8846	High Similarity	NPC56735
0.8844	High Similarity	NPC476867
0.8844	High Similarity	NPC110063
0.8824	High Similarity	NPC131532
0.8819	High Similarity	NPC126206
0.8816	High Similarity	NPC215811
0.8816	High Similarity	NPC44730
0.8812	High Similarity	NPC102851
0.8812	High Similarity	NPC5786
0.8811	High Similarity	NPC55040
0.8808	High Similarity	NPC140151
0.88	High Similarity	NPC92117
0.8792	High Similarity	NPC232992
0.879	High Similarity	NPC309025
0.879	High Similarity	NPC243930
0.879	High Similarity	NPC88023
0.879	High Similarity	NPC88043
0.879	High Similarity	NPC147596
0.8784	High Similarity	NPC287615
0.8784	High Similarity	NPC262182
0.8784	High Similarity	NPC83743
0.8784	High Similarity	NPC216819
0.8782	High Similarity	NPC182045
0.8767	High Similarity	NPC79908
0.8767	High Similarity	NPC326065
0.8766	High Similarity	NPC478055
0.8766	High Similarity	NPC163635
0.8759	High Similarity	NPC226005
0.8758	High Similarity	NPC299435
0.8758	High Similarity	NPC260604
0.8758	High Similarity	NPC175230
0.8758	High Similarity	NPC472993
0.8758	High Similarity	NPC279281
0.8758	High Similarity	NPC88560
0.8758	High Similarity	NPC469888
0.8758	High Similarity	NPC230439
0.8758	High Similarity	NPC299761
0.8758	High Similarity	NPC316539
0.8758	High Similarity	NPC163165
0.8758	High Similarity	NPC172033
0.8758	High Similarity	NPC92153
0.875	High Similarity	NPC52598
0.875	High Similarity	NPC204937
0.875	High Similarity	NPC471664
0.875	High Similarity	NPC471665
0.875	High Similarity	NPC149011
0.8742	High Similarity	NPC229729
0.8741	High Similarity	NPC187194
0.8734	High Similarity	NPC311830
0.8734	High Similarity	NPC165720
0.8734	High Similarity	NPC22832
0.8733	High Similarity	NPC120621
0.8733	High Similarity	NPC248257
0.8726	High Similarity	NPC476011
0.8726	High Similarity	NPC127782
0.8726	High Similarity	NPC300537
0.8725	High Similarity	NPC9370
0.8725	High Similarity	NPC287495
0.8725	High Similarity	NPC473867
0.8718	High Similarity	NPC110349
0.8718	High Similarity	NPC474936
0.8707	High Similarity	NPC145319
0.8704	High Similarity	NPC84482
0.8704	High Similarity	NPC169645
0.8701	High Similarity	NPC186316
0.8696	High Similarity	NPC153755
0.8696	High Similarity	NPC254540
0.8696	High Similarity	NPC211594
0.8696	High Similarity	NPC472386
0.8696	High Similarity	NPC172807
0.869	High Similarity	NPC470413
0.869	High Similarity	NPC138738
0.8688	High Similarity	NPC95421
0.8688	High Similarity	NPC198125
0.8688	High Similarity	NPC21956
0.8688	High Similarity	NPC229687
0.8684	High Similarity	NPC243891
0.8684	High Similarity	NPC300329
0.8681	High Similarity	NPC123988
0.8679	High Similarity	NPC282551
0.8679	High Similarity	NPC5778
0.8679	High Similarity	NPC236934
0.8675	High Similarity	NPC94871
0.8675	High Similarity	NPC470933
0.8675	High Similarity	NPC471062
0.8675	High Similarity	NPC473427
0.8675	High Similarity	NPC306890
0.8675	High Similarity	NPC22137
0.8675	High Similarity	NPC259347
0.8675	High Similarity	NPC476386
0.8675	High Similarity	NPC476398
0.8671	High Similarity	NPC191306
0.8671	High Similarity	NPC19709
0.8671	High Similarity	NPC270335
0.8671	High Similarity	NPC222936
0.8671	High Similarity	NPC284960
0.8671	High Similarity	NPC168822

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC111785 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	253
0.1-0.2	787
0.2-0.3	1536
0.3-0.4	2449
0.4-0.5	2071
0.5-0.6	1217
0.6-0.7	640
0.7-0.8	177
0.8-0.85	25
0.85-0.9	6
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8571	High Similarity	NPD7054	Approved
0.8528	High Similarity	NPD7685	Pre-registration
0.8519	High Similarity	NPD7472	Approved
0.8519	High Similarity	NPD7074	Phase 3
0.8509	High Similarity	NPD3818	Discontinued
0.8503	High Similarity	NPD7266	Discontinued
0.8476	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8431	Intermediate Similarity	NPD1653	Approved
0.8411	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.8408	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8364	Intermediate Similarity	NPD7808	Phase 3
0.8354	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8354	Intermediate Similarity	NPD6797	Phase 2
0.8333	Intermediate Similarity	NPD4628	Phase 3
0.8303	Intermediate Similarity	NPD7251	Discontinued
0.8247	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8228	Intermediate Similarity	NPD3817	Phase 2
0.8217	Intermediate Similarity	NPD1934	Approved
0.8193	Intermediate Similarity	NPD6559	Discontinued
0.8163	Intermediate Similarity	NPD1933	Approved
0.8121	Intermediate Similarity	NPD5844	Phase 1
0.8101	Intermediate Similarity	NPD37	Approved
0.8063	Intermediate Similarity	NPD4967	Phase 2
0.8063	Intermediate Similarity	NPD4966	Approved
0.8063	Intermediate Similarity	NPD4965	Approved
0.805	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.805	Intermediate Similarity	NPD8455	Phase 2
0.8049	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8049	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8049	Intermediate Similarity	NPD6166	Phase 2
0.8039	Intermediate Similarity	NPD6190	Approved
0.7975	Intermediate Similarity	NPD7199	Phase 2
0.7963	Intermediate Similarity	NPD6234	Discontinued
0.7952	Intermediate Similarity	NPD7228	Approved
0.7937	Intermediate Similarity	NPD2801	Approved
0.7919	Intermediate Similarity	NPD447	Suspended
0.7917	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7904	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7901	Intermediate Similarity	NPD7075	Discontinued
0.7888	Intermediate Similarity	NPD5402	Approved
0.7882	Intermediate Similarity	NPD8312	Approved
0.7882	Intermediate Similarity	NPD8313	Approved
0.784	Intermediate Similarity	NPD3882	Suspended
0.7826	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7826	Intermediate Similarity	NPD1465	Phase 2
0.78	Intermediate Similarity	NPD230	Phase 1
0.7792	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD5403	Approved
0.7785	Intermediate Similarity	NPD6233	Phase 2
0.7771	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7765	Intermediate Similarity	NPD7039	Approved
0.7765	Intermediate Similarity	NPD7038	Approved
0.7764	Intermediate Similarity	NPD6801	Discontinued
0.775	Intermediate Similarity	NPD4380	Phase 2
0.7724	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7716	Intermediate Similarity	NPD7819	Suspended
0.7708	Intermediate Similarity	NPD1091	Approved
0.7707	Intermediate Similarity	NPD6799	Approved
0.7707	Intermediate Similarity	NPD1511	Approved
0.7661	Intermediate Similarity	NPD7240	Approved
0.7658	Intermediate Similarity	NPD5401	Approved
0.7657	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD8127	Discontinued
0.7651	Intermediate Similarity	NPD3027	Phase 3
0.7635	Intermediate Similarity	NPD9494	Approved
0.7616	Intermediate Similarity	NPD1613	Approved
0.7616	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD1512	Approved
0.7605	Intermediate Similarity	NPD6232	Discontinued
0.76	Intermediate Similarity	NPD6798	Discontinued
0.7597	Intermediate Similarity	NPD2935	Discontinued
0.7593	Intermediate Similarity	NPD6386	Approved
0.7593	Intermediate Similarity	NPD6385	Approved
0.7593	Intermediate Similarity	NPD7411	Suspended
0.759	Intermediate Similarity	NPD5494	Approved
0.7571	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD6674	Discontinued
0.7516	Intermediate Similarity	NPD4110	Phase 3
0.7516	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD3750	Approved
0.75	Intermediate Similarity	NPD1549	Phase 2
0.75	Intermediate Similarity	NPD6273	Approved
0.7484	Intermediate Similarity	NPD1551	Phase 2
0.7483	Intermediate Similarity	NPD5536	Phase 2
0.7483	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD7473	Discontinued
0.7469	Intermediate Similarity	NPD7458	Discontinued
0.7469	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7467	Intermediate Similarity	NPD6832	Phase 2
0.7455	Intermediate Similarity	NPD5353	Approved
0.7451	Intermediate Similarity	NPD6355	Discontinued
0.7451	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD4062	Phase 3
0.7431	Intermediate Similarity	NPD9545	Approved
0.7427	Intermediate Similarity	NPD3751	Discontinued
0.7423	Intermediate Similarity	NPD6599	Discontinued
0.7415	Intermediate Similarity	NPD1608	Approved
0.7405	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD1203	Approved
0.7379	Intermediate Similarity	NPD1357	Approved
0.7372	Intermediate Similarity	NPD2796	Approved
0.7362	Intermediate Similarity	NPD3226	Approved
0.7362	Intermediate Similarity	NPD3455	Phase 2
0.7355	Intermediate Similarity	NPD7097	Phase 1
0.7351	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD3705	Approved
0.7329	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD2346	Discontinued
0.7312	Intermediate Similarity	NPD7440	Discontinued
0.7308	Intermediate Similarity	NPD7033	Discontinued
0.7308	Intermediate Similarity	NPD2799	Discontinued
0.7308	Intermediate Similarity	NPD3748	Approved
0.7308	Intermediate Similarity	NPD4308	Phase 3
0.7305	Intermediate Similarity	NPD7768	Phase 2
0.7303	Intermediate Similarity	NPD7095	Approved
0.7297	Intermediate Similarity	NPD9717	Approved
0.7294	Intermediate Similarity	NPD3787	Discontinued
0.729	Intermediate Similarity	NPD6653	Approved
0.7285	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD2797	Approved
0.7255	Intermediate Similarity	NPD3764	Approved
0.7255	Intermediate Similarity	NPD2313	Discontinued
0.7251	Intermediate Similarity	NPD5242	Approved
0.7247	Intermediate Similarity	NPD8434	Phase 2
0.7246	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD1652	Phase 2
0.7226	Intermediate Similarity	NPD4340	Discontinued
0.7219	Intermediate Similarity	NPD919	Approved
0.7211	Intermediate Similarity	NPD17	Approved
0.7209	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD5058	Phase 3
0.72	Intermediate Similarity	NPD3225	Approved
0.7197	Intermediate Similarity	NPD1510	Phase 2
0.7195	Intermediate Similarity	NPD3686	Approved
0.7195	Intermediate Similarity	NPD3687	Approved
0.7192	Intermediate Similarity	NPD1894	Discontinued
0.7188	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD1006	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD1481	Phase 2
0.717	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7166	Intermediate Similarity	NPD7435	Discontinued
0.7161	Intermediate Similarity	NPD4060	Phase 1
0.7152	Intermediate Similarity	NPD2438	Suspended
0.7143	Intermediate Similarity	NPD7583	Approved
0.7143	Intermediate Similarity	NPD3887	Approved
0.7143	Intermediate Similarity	NPD5585	Approved
0.7143	Intermediate Similarity	NPD411	Approved
0.7143	Intermediate Similarity	NPD2354	Approved
0.7143	Intermediate Similarity	NPD3268	Approved
0.7135	Intermediate Similarity	NPD6959	Discontinued
0.7135	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD3146	Approved
0.7117	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD1535	Discovery
0.7108	Intermediate Similarity	NPD7028	Phase 2
0.7105	Intermediate Similarity	NPD2798	Approved
0.7105	Intermediate Similarity	NPD7585	Approved
0.7097	Intermediate Similarity	NPD6782	Approved
0.7097	Intermediate Similarity	NPD6780	Approved
0.7097	Intermediate Similarity	NPD6776	Approved
0.7097	Intermediate Similarity	NPD6777	Approved
0.7097	Intermediate Similarity	NPD6779	Approved
0.7097	Intermediate Similarity	NPD6781	Approved
0.7097	Intermediate Similarity	NPD6778	Approved
0.7095	Intermediate Similarity	NPD1778	Approved
0.7083	Intermediate Similarity	NPD7783	Phase 2
0.7083	Intermediate Similarity	NPD1241	Discontinued
0.7083	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD8166	Discontinued
0.7074	Intermediate Similarity	NPD7680	Approved
0.7068	Intermediate Similarity	NPD8151	Discontinued
0.7067	Intermediate Similarity	NPD9269	Phase 2
0.7066	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD4534	Discontinued
0.7059	Intermediate Similarity	NPD6971	Discontinued
0.7059	Intermediate Similarity	NPD2861	Phase 2
0.7055	Intermediate Similarity	NPD4357	Discontinued
0.7052	Intermediate Similarity	NPD3926	Phase 2
0.7051	Intermediate Similarity	NPD1240	Approved
0.7051	Intermediate Similarity	NPD4307	Phase 2
0.7047	Intermediate Similarity	NPD3496	Discontinued
0.7039	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD2821	Approved
0.7027	Intermediate Similarity	NPD9268	Approved
0.7025	Intermediate Similarity	NPD4536	Approved
0.7025	Intermediate Similarity	NPD4538	Approved
0.7025	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD6844	Discontinued
0.7021	Intermediate Similarity	NPD1358	Approved
0.7021	Intermediate Similarity	NPD6823	Phase 2
0.702	Intermediate Similarity	NPD2982	Phase 2
0.702	Intermediate Similarity	NPD2983	Phase 2
0.7019	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD5123	Clinical (unspecified phase)

Structure

NPC111785 OpenBabel07101718312D 30 32 0 0 1 0 0 0 0 0999 V2000 4.3301 -1.5000 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 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 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 -3.0000 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 1.7321 -1.0000 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 0.5000 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 2.0000 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 -3.4641 0.0000 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 0.8660 -4.5000 0.0000 O 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 -0.0000 3.0000 0.0000 O 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 -4.3301 0.5000 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 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 28 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 27 1 0 0 0 0 16 11 1 6 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 1 0 0 0 18 19 1 0 0 0 0 18 24 1 6 0 0 0 19 21 1 0 0 0 0 19 25 1 1 0 0 0 20 26 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 6 0 0 0 21 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	73352246
ChEMBL	CHEMBL2419614
ZINC

Physicochemical Properties

Molecular Weight:	420.14
ALogP:	-2.3385
MLogP:	2.78
XLogP:	2.318
# Rotatable Bonds:	13
Polar Surface Area:	134.91
# H-Bond Aceptor:	7
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	30

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