NPASS Natural Product

Natural Product: NPC231884

Natural Product ID:	NPC231884
Common Name:	(S)-Verapamil
IUPAC Name:	(2S)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
Synonyms:	(S) Verapamil; (S)-Verapamil
Molecular Formula:	C27H38N2O4
Standard InCHIKey:	SGTNSNPWRIOYBX-MHZLTWQESA-N
Standard InCHI:	InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1
Canonical SMILES:	COc1ccc(cc1OC)CCN(CCC[C@@](c1ccc(c(c1)OC)OC)(C(C)C)C#N)C
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
NPO28928	Piper nigrum	Species	Piperaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
AC50	5
IC50	3
Kd	1
Ki	2
Others	6
Potency	29

Activity Type	# Activity
Individual Protein	32
Organism	3
Others	11

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT938	Organism	Cavia porcellus	Cavia porcellus	EC30	=	0.0694	ug/ml	2261014
NPT938	Organism	Cavia porcellus	Cavia porcellus	EC30	=	0.0611	ug/ml	2261014
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	EC30	=	0.0284	ug/ml	2261014
NPT2	Others	Unspecified		Ratio	=	0.88		2261014
NPT2	Others	Unspecified		Ratio	=	0.409		2261014
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	2090	nM	12477351
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	Kd	=	113	nM	17646169
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT213	Individual Protein	Cytochrome P450 2C19	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT282	Individual Protein	MAP kinase ERK2	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT150	Individual Protein	Anthrax lethal factor	Bacillus anthracis	Potency	=	1258.9	nM	PubChem BioAssay data set
NPT95	Individual Protein	Muscarinic acetylcholine receptor M1	Rattus norvegicus	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT95	Individual Protein	Muscarinic acetylcholine receptor M1	Rattus norvegicus	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	2511.9	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	3162.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	=	25118.9	nM	PubChem BioAssay data set
NPT212	Individual Protein	Cytochrome P450 2C9	Homo sapiens	Potency	=	12.6	nM	PubChem BioAssay data set
NPT1139	Individual Protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Potency		15848.9	nM	PubChem BioAssay data set
NPT1139	Individual Protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Potency		12589.3	nM	PubChem BioAssay data set
NPT208	Individual Protein	Cytochrome P450 1A2	Homo sapiens	AC50	=	19952.62	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	AC50	=	3162.28	nM	PubChem BioAssay data set
NPT208	Individual Protein	Cytochrome P450 1A2	Homo sapiens	AC50	=	15848.93	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	AC50	=	2511.89	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Ki	=	1390	nM	16248836
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Ki	=	2970	nM	16248836
NPT2	Others	Unspecified		Potency		18356.4	nM	PubChem BioAssay data set
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency		28183.8	nM	PubChem BioAssay data set
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	2440	nM	12569305
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	5330	nM	12569305
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency		2818.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		26608.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		33498.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		8912.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		10000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Ratio	=	0.323		21135265

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 NPC231884 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	177
0.1-0.2	1131
0.2-0.3	3277
0.3-0.4	9400
0.4-0.5	3549
0.5-0.6	9076
0.6-0.7	3417
0.7-0.8	822
0.8-0.85	35
0.85-0.9	2
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC167944
1.0	High Similarity	NPC42793
0.9549	High Similarity	NPC323204
0.8647	High Similarity	NPC172403
0.8613	High Similarity	NPC11147
0.844	Intermediate Similarity	NPC328750
0.844	Intermediate Similarity	NPC474915
0.844	Intermediate Similarity	NPC213206
0.844	Intermediate Similarity	NPC188163
0.8394	Intermediate Similarity	NPC118419
0.8369	Intermediate Similarity	NPC314682
0.8271	Intermediate Similarity	NPC298486
0.8248	Intermediate Similarity	NPC160193
0.8203	Intermediate Similarity	NPC165106
0.8194	Intermediate Similarity	NPC136860
0.8194	Intermediate Similarity	NPC476567
0.8194	Intermediate Similarity	NPC128019
0.8163	Intermediate Similarity	NPC7467
0.8162	Intermediate Similarity	NPC301713
0.8154	Intermediate Similarity	NPC81067
0.8154	Intermediate Similarity	NPC9341
0.8099	Intermediate Similarity	NPC193528
0.8095	Intermediate Similarity	NPC476144
0.8095	Intermediate Similarity	NPC51957
0.8095	Intermediate Similarity	NPC210437
0.8095	Intermediate Similarity	NPC106295
0.8095	Intermediate Similarity	NPC16107
0.8082	Intermediate Similarity	NPC185838
0.8077	Intermediate Similarity	NPC475815
0.8077	Intermediate Similarity	NPC473264
0.8077	Intermediate Similarity	NPC47194
0.8045	Intermediate Similarity	NPC321133
0.8041	Intermediate Similarity	NPC147390
0.8041	Intermediate Similarity	NPC246587
0.8041	Intermediate Similarity	NPC135538
0.8041	Intermediate Similarity	NPC24233
0.8041	Intermediate Similarity	NPC428
0.8041	Intermediate Similarity	NPC476571
0.8041	Intermediate Similarity	NPC475959
0.8	Intermediate Similarity	NPC214869
0.7973	Intermediate Similarity	NPC179825
0.7973	Intermediate Similarity	NPC191376
0.7973	Intermediate Similarity	NPC476151
0.7973	Intermediate Similarity	NPC321505
0.7961	Intermediate Similarity	NPC80129
0.7961	Intermediate Similarity	NPC187022
0.7959	Intermediate Similarity	NPC145304
0.7955	Intermediate Similarity	NPC120075
0.7929	Intermediate Similarity	NPC114102
0.7929	Intermediate Similarity	NPC476570
0.7908	Intermediate Similarity	NPC247639
0.7908	Intermediate Similarity	NPC25084
0.7905	Intermediate Similarity	NPC473934
0.7895	Intermediate Similarity	NPC474040
0.7881	Intermediate Similarity	NPC8337
0.7881	Intermediate Similarity	NPC85747
0.7867	Intermediate Similarity	NPC477565
0.7867	Intermediate Similarity	NPC103379
0.7867	Intermediate Similarity	NPC92541
0.7867	Intermediate Similarity	NPC219162
0.7867	Intermediate Similarity	NPC211296
0.7857	Intermediate Similarity	NPC52029
0.7857	Intermediate Similarity	NPC35961
0.7857	Intermediate Similarity	NPC195749
0.7838	Intermediate Similarity	NPC130926
0.7832	Intermediate Similarity	NPC475828
0.7817	Intermediate Similarity	NPC160692
0.7817	Intermediate Similarity	NPC325568
0.7815	Intermediate Similarity	NPC220858
0.7815	Intermediate Similarity	NPC192768
0.7815	Intermediate Similarity	NPC151895
0.7815	Intermediate Similarity	NPC97221
0.7815	Intermediate Similarity	NPC88249
0.7806	Intermediate Similarity	NPC216816
0.78	Intermediate Similarity	NPC130941
0.7794	Intermediate Similarity	NPC477886
0.7793	Intermediate Similarity	NPC210086
0.7792	Intermediate Similarity	NPC146288
0.7786	Intermediate Similarity	NPC155838
0.7778	Intermediate Similarity	NPC227217
0.7778	Intermediate Similarity	NPC165133
0.7778	Intermediate Similarity	NPC95614
0.7778	Intermediate Similarity	NPC131204
0.7778	Intermediate Similarity	NPC242885
0.7778	Intermediate Similarity	NPC301050
0.7778	Intermediate Similarity	NPC117780
0.7778	Intermediate Similarity	NPC344161
0.7778	Intermediate Similarity	NPC232316
0.7778	Intermediate Similarity	NPC56214
0.7778	Intermediate Similarity	NPC7018
0.7763	Intermediate Similarity	NPC476568
0.7763	Intermediate Similarity	NPC326316
0.7763	Intermediate Similarity	NPC81733
0.7748	Intermediate Similarity	NPC207824
0.7748	Intermediate Similarity	NPC60538
0.7733	Intermediate Similarity	NPC95075
0.7733	Intermediate Similarity	NPC90844
0.7733	Intermediate Similarity	NPC144863
0.7733	Intermediate Similarity	NPC253883
0.773	Intermediate Similarity	NPC262641
0.7727	Intermediate Similarity	NPC216459
0.7727	Intermediate Similarity	NPC2413
0.7727	Intermediate Similarity	NPC39701
0.7727	Intermediate Similarity	NPC278799
0.7727	Intermediate Similarity	NPC189266
0.7727	Intermediate Similarity	NPC184026
0.7727	Intermediate Similarity	NPC5238
0.7727	Intermediate Similarity	NPC249797
0.7727	Intermediate Similarity	NPC204828
0.7727	Intermediate Similarity	NPC138487
0.7727	Intermediate Similarity	NPC193949
0.7727	Intermediate Similarity	NPC110416
0.7727	Intermediate Similarity	NPC276588
0.7727	Intermediate Similarity	NPC54379
0.7727	Intermediate Similarity	NPC41178
0.7727	Intermediate Similarity	NPC207757
0.7727	Intermediate Similarity	NPC172765
0.7727	Intermediate Similarity	NPC469817
0.7727	Intermediate Similarity	NPC295691
0.7727	Intermediate Similarity	NPC127674
0.7724	Intermediate Similarity	NPC253429
0.7714	Intermediate Similarity	NPC251571
0.7714	Intermediate Similarity	NPC153990
0.7714	Intermediate Similarity	NPC186898
0.7712	Intermediate Similarity	NPC233029
0.7712	Intermediate Similarity	NPC210148
0.7704	Intermediate Similarity	NPC281298
0.7704	Intermediate Similarity	NPC474320
0.7704	Intermediate Similarity	NPC310338
0.7677	Intermediate Similarity	NPC323443
0.7677	Intermediate Similarity	NPC180756
0.7664	Intermediate Similarity	NPC57268
0.7664	Intermediate Similarity	NPC65933
0.7664	Intermediate Similarity	NPC312713
0.7664	Intermediate Similarity	NPC160380
0.7664	Intermediate Similarity	NPC216929
0.7664	Intermediate Similarity	NPC126935
0.7664	Intermediate Similarity	NPC38996
0.7664	Intermediate Similarity	NPC172676
0.7664	Intermediate Similarity	NPC80241
0.7664	Intermediate Similarity	NPC301641
0.7658	Intermediate Similarity	NPC475393
0.7647	Intermediate Similarity	NPC76213
0.7647	Intermediate Similarity	NPC277669
0.7647	Intermediate Similarity	NPC476579
0.7643	Intermediate Similarity	NPC475780
0.7639	Intermediate Similarity	NPC218530
0.763	Intermediate Similarity	NPC474214
0.763	Intermediate Similarity	NPC470626
0.7628	Intermediate Similarity	NPC476572
0.7628	Intermediate Similarity	NPC129603
0.7613	Intermediate Similarity	NPC325871
0.7613	Intermediate Similarity	NPC78733
0.7613	Intermediate Similarity	NPC99659
0.7613	Intermediate Similarity	NPC244112
0.7613	Intermediate Similarity	NPC93593
0.761	Intermediate Similarity	NPC121275
0.761	Intermediate Similarity	NPC284183
0.761	Intermediate Similarity	NPC4138
0.7609	Intermediate Similarity	NPC85488
0.7603	Intermediate Similarity	NPC160607
0.7603	Intermediate Similarity	NPC14600
0.7603	Intermediate Similarity	NPC204848
0.7603	Intermediate Similarity	NPC41473
0.7603	Intermediate Similarity	NPC312770
0.76	Intermediate Similarity	NPC5462
0.7597	Intermediate Similarity	NPC275027
0.7597	Intermediate Similarity	NPC114124
0.7582	Intermediate Similarity	NPC13397
0.7582	Intermediate Similarity	NPC274026
0.7574	Intermediate Similarity	NPC475961
0.7574	Intermediate Similarity	NPC254625
0.7569	Intermediate Similarity	NPC6854
0.7569	Intermediate Similarity	NPC285078
0.7569	Intermediate Similarity	NPC313737
0.7564	Intermediate Similarity	NPC234392
0.7564	Intermediate Similarity	NPC31311
0.7564	Intermediate Similarity	NPC147091
0.7562	Intermediate Similarity	NPC250846
0.7562	Intermediate Similarity	NPC317272
0.7562	Intermediate Similarity	NPC42549
0.7562	Intermediate Similarity	NPC256012
0.7562	Intermediate Similarity	NPC268503
0.7562	Intermediate Similarity	NPC240841
0.7556	Intermediate Similarity	NPC293619
0.7554	Intermediate Similarity	NPC280704
0.7554	Intermediate Similarity	NPC31344
0.7554	Intermediate Similarity	NPC317769
0.7554	Intermediate Similarity	NPC470887
0.7554	Intermediate Similarity	NPC13020
0.7554	Intermediate Similarity	NPC140359
0.7551	Intermediate Similarity	NPC231572
0.7551	Intermediate Similarity	NPC299583
0.7548	Intermediate Similarity	NPC475557
0.7548	Intermediate Similarity	NPC477564
0.7548	Intermediate Similarity	NPC2295
0.7536	Intermediate Similarity	NPC211992
0.7532	Intermediate Similarity	NPC226428
0.7517	Intermediate Similarity	NPC222039
0.7517	Intermediate Similarity	NPC100478

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC231884 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	163
0.1-0.2	713
0.2-0.3	887
0.3-0.4	2066
0.4-0.5	2553
0.5-0.6	1704
0.6-0.7	833
0.7-0.8	215
0.8-0.85	19
0.85-0.9	4
0.9-0.95	2
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD6896	Approved
1.0	High Similarity	NPD6895	Approved
0.9412	High Similarity	NPD7124	Phase 2
0.9147	High Similarity	NPD7905	Discontinued
0.8872	High Similarity	NPD5718	Phase 2
0.8864	High Similarity	NPD5752	Clinical (unspecified phase)
0.8824	High Similarity	NPD6111	Discontinued
0.863	High Similarity	NPD6873	Phase 2
0.8489	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.8489	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.844	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.8248	Intermediate Similarity	NPD2669	Clinical (unspecified phase)
0.8203	Intermediate Similarity	NPD5283	Phase 1
0.8138	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.8108	Intermediate Similarity	NPD6662	Clinical (unspecified phase)
0.8095	Intermediate Similarity	NPD4584	Approved
0.8067	Intermediate Similarity	NPD6875	Approved
0.8067	Intermediate Similarity	NPD6876	Approved
0.8065	Intermediate Similarity	NPD7802	Discontinued
0.8045	Intermediate Similarity	NPD2668	Approved
0.8045	Intermediate Similarity	NPD2667	Approved
0.8014	Intermediate Similarity	NPD5241	Discontinued
0.8013	Intermediate Similarity	NPD7109	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD7110	Phase 1
0.8	Intermediate Similarity	NPD4162	Approved
0.8	Intermediate Similarity	NPD7261	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD3060	Approved
0.7961	Intermediate Similarity	NPD7298	Approved
0.7871	Intermediate Similarity	NPD7831	Phase 2
0.7871	Intermediate Similarity	NPD7833	Phase 2
0.7871	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7838	Intermediate Similarity	NPD6783	Clinical (unspecified phase)
0.7832	Intermediate Similarity	NPD2653	Approved
0.7823	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7817	Intermediate Similarity	NPD3110	Approved
0.7817	Intermediate Similarity	NPD3109	Approved
0.777	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7763	Intermediate Similarity	NPD4017	Approved
0.7755	Intermediate Similarity	NPD5177	Phase 3
0.7754	Intermediate Similarity	NPD7258	Clinical (unspecified phase)
0.7748	Intermediate Similarity	NPD6030	Approved
0.7748	Intermediate Similarity	NPD6031	Approved
0.7737	Intermediate Similarity	NPD2233	Approved
0.7737	Intermediate Similarity	NPD2232	Approved
0.7737	Intermediate Similarity	NPD2230	Approved
0.7727	Intermediate Similarity	NPD5720	Discontinued
0.7703	Intermediate Similarity	NPD6331	Phase 2
0.7698	Intermediate Similarity	NPD4098	Discontinued
0.7697	Intermediate Similarity	NPD4210	Discontinued
0.7692	Intermediate Similarity	NPD6225	Clinical (unspecified phase)
0.7677	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.7676	Intermediate Similarity	NPD5110	Phase 2
0.7676	Intermediate Similarity	NPD5109	Approved
0.7676	Intermediate Similarity	NPD5111	Phase 2
0.7635	Intermediate Similarity	NPD4236	Phase 3
0.7635	Intermediate Similarity	NPD4237	Approved
0.7632	Intermediate Similarity	NPD3640	Phase 3
0.7632	Intermediate Similarity	NPD3641	Approved
0.7632	Intermediate Similarity	NPD3639	Approved
0.7626	Intermediate Similarity	NPD2922	Phase 1
0.7622	Intermediate Similarity	NPD554	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD4579	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD4110	Phase 3
0.7569	Intermediate Similarity	NPD2238	Phase 2
0.7566	Intermediate Similarity	NPD3647	Clinical (unspecified phase)
0.7554	Intermediate Similarity	NPD1669	Approved
0.7552	Intermediate Similarity	NPD6812	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD2161	Phase 2
0.7548	Intermediate Similarity	NPD4773	Phase 2
0.7548	Intermediate Similarity	NPD4772	Phase 2
0.7516	Intermediate Similarity	NPD2563	Approved
0.7516	Intermediate Similarity	NPD6687	Approved
0.7516	Intermediate Similarity	NPD2560	Approved
0.7516	Intermediate Similarity	NPD6688	Approved
0.75	Intermediate Similarity	NPD1754	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7945	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2674	Phase 3
0.75	Intermediate Similarity	NPD5310	Approved
0.75	Intermediate Similarity	NPD5311	Approved
0.75	Intermediate Similarity	NPD4123	Phase 3
0.7481	Intermediate Similarity	NPD3596	Phase 2
0.7469	Intermediate Similarity	NPD4481	Phase 3
0.7468	Intermediate Similarity	NPD6788	Approved
0.7453	Intermediate Similarity	NPD6071	Discontinued
0.7453	Intermediate Similarity	NPD3051	Approved
0.7451	Intermediate Similarity	NPD7527	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD52	Approved
0.7451	Intermediate Similarity	NPD7526	Approved
0.7438	Intermediate Similarity	NPD7201	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD6385	Approved
0.7436	Intermediate Similarity	NPD6386	Approved
0.7431	Intermediate Similarity	NPD3145	Approved
0.7431	Intermediate Similarity	NPD3144	Approved
0.7407	Intermediate Similarity	NPD2970	Approved
0.7407	Intermediate Similarity	NPD2969	Approved
0.7405	Intermediate Similarity	NPD5977	Approved
0.7405	Intermediate Similarity	NPD5978	Approved
0.7391	Intermediate Similarity	NPD6107	Approved
0.7386	Intermediate Similarity	NPD7020	Approved
0.7386	Intermediate Similarity	NPD1424	Approved
0.7386	Intermediate Similarity	NPD7019	Approved
0.7383	Intermediate Similarity	NPD1375	Discontinued
0.7379	Intermediate Similarity	NPD3532	Approved
0.7379	Intermediate Similarity	NPD3531	Approved
0.7379	Intermediate Similarity	NPD3530	Approved
0.7378	Intermediate Similarity	NPD8099	Discontinued
0.7378	Intermediate Similarity	NPD8252	Approved
0.7378	Intermediate Similarity	NPD8251	Approved
0.7372	Intermediate Similarity	NPD2486	Discontinued
0.7362	Intermediate Similarity	NPD2489	Approved
0.7362	Intermediate Similarity	NPD27	Approved
0.7351	Intermediate Similarity	NPD5754	Discontinued
0.7347	Intermediate Similarity	NPD2492	Phase 1
0.7342	Intermediate Similarity	NPD2978	Approved
0.7342	Intermediate Similarity	NPD5773	Approved
0.7342	Intermediate Similarity	NPD2977	Approved
0.7342	Intermediate Similarity	NPD5772	Approved
0.7333	Intermediate Similarity	NPD8156	Discontinued
0.7333	Intermediate Similarity	NPD7153	Discontinued
0.7324	Intermediate Similarity	NPD3055	Approved
0.7324	Intermediate Similarity	NPD3053	Approved
0.732	Intermediate Similarity	NPD3124	Discontinued
0.7319	Intermediate Similarity	NPD3445	Approved
0.7319	Intermediate Similarity	NPD3444	Approved
0.7319	Intermediate Similarity	NPD6830	Clinical (unspecified phase)
0.7319	Intermediate Similarity	NPD4093	Discontinued
0.7319	Intermediate Similarity	NPD3443	Approved
0.7319	Intermediate Similarity	NPD6382	Discontinued
0.7317	Intermediate Similarity	NPD5602	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD2028	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD5536	Phase 2
0.7286	Intermediate Similarity	NPD5351	Clinical (unspecified phase)
0.7286	Intermediate Similarity	NPD5350	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD3657	Discovery
0.7273	Intermediate Similarity	NPD6584	Phase 3
0.7261	Intermediate Similarity	NPD4675	Approved
0.7261	Intermediate Similarity	NPD4678	Approved
0.726	Intermediate Similarity	NPD2245	Discovery
0.7259	Intermediate Similarity	NPD2228	Approved
0.7259	Intermediate Similarity	NPD2229	Approved
0.7259	Intermediate Similarity	NPD2234	Approved
0.7255	Intermediate Similarity	NPD6667	Approved
0.7255	Intermediate Similarity	NPD6666	Approved
0.7246	Intermediate Similarity	NPD6581	Approved
0.7246	Intermediate Similarity	NPD6580	Approved
0.7244	Intermediate Similarity	NPD3687	Approved
0.7244	Intermediate Similarity	NPD3686	Approved
0.7239	Intermediate Similarity	NPD4010	Discontinued
0.723	Intermediate Similarity	NPD5314	Approved
0.7226	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD3655	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD1044	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD7280	Phase 3
0.7219	Intermediate Similarity	NPD7281	Phase 3
0.7215	Intermediate Similarity	NPD6072	Discontinued
0.7214	Intermediate Similarity	NPD3294	Phase 2
0.7214	Intermediate Similarity	NPD3847	Discontinued
0.7206	Intermediate Similarity	NPD1793	Approved
0.7206	Intermediate Similarity	NPD1791	Approved
0.7205	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD4005	Discontinued
0.7194	Intermediate Similarity	NPD2595	Approved
0.7194	Intermediate Similarity	NPD2594	Approved
0.7192	Intermediate Similarity	NPD1039	Discontinued
0.7192	Intermediate Similarity	NPD7294	Phase 1
0.7183	Intermediate Similarity	NPD3676	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD5976	Discontinued
0.7179	Intermediate Similarity	NPD4727	Phase 1
0.7161	Intermediate Similarity	NPD1771	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD2557	Approved
0.7153	Intermediate Similarity	NPD7018	Phase 2
0.7153	Intermediate Similarity	NPD7157	Approved
0.7152	Intermediate Similarity	NPD2898	Approved
0.7143	Intermediate Similarity	NPD4475	Approved
0.7143	Intermediate Similarity	NPD7265	Discontinued
0.7143	Intermediate Similarity	NPD4474	Approved
0.7143	Intermediate Similarity	NPD1751	Approved
0.7134	Intermediate Similarity	NPD4166	Phase 2
0.7126	Intermediate Similarity	NPD5312	Approved
0.7126	Intermediate Similarity	NPD5313	Approved
0.7123	Intermediate Similarity	NPD5746	Approved
0.7122	Intermediate Similarity	NPD5304	Approved
0.7122	Intermediate Similarity	NPD5303	Approved
0.7118	Intermediate Similarity	NPD3534	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD7313	Approved
0.7118	Intermediate Similarity	NPD7310	Approved
0.7118	Intermediate Similarity	NPD7311	Approved
0.7118	Intermediate Similarity	NPD7312	Approved
0.7117	Intermediate Similarity	NPD5677	Discontinued
0.7113	Intermediate Similarity	NPD1840	Phase 2
0.7111	Intermediate Similarity	NPD228	Approved
0.7105	Intermediate Similarity	NPD1372	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD7037	Approved
0.7097	Intermediate Similarity	NPD7598	Phase 2
0.7097	Intermediate Similarity	NPD5297	Approved
0.7095	Intermediate Similarity	NPD3061	Approved
0.7095	Intermediate Similarity	NPD3059	Approved
0.7095	Intermediate Similarity	NPD3062	Approved
0.709	Intermediate Similarity	NPD1792	Phase 2

Structure

CID231884 OpenBabel06191716032D 33 34 0 0 1 0 0 0 0 0999 V2000 -2.3660 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -3.3660 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 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 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 -0.0000 -4.0000 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 4.3301 -0.5000 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 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -2.5000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1340 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 N 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 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 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 15 29 1 0 0 0 0 16 29 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 3 0 0 0 0 20 27 1 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 30 1 0 0 0 0 24 26 2 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 14 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	92305
ChEMBL	CHEMBL36148
ZINC

Physicochemical Properties

Molecular Weight:	454.28
ALogP:	0.1993
MLogP:	3.77
XLogP:	4.71
# Rotatable Bonds:	20
Polar Surface Area:	63.95
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	33

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