NPASS Natural Product

Natural Product: NPC164429

Natural Product ID:	NPC164429
Common Name:	Tylophoridicine C
IUPAC Name:	(13aS,14S)-3,7-dimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-10-ium-6,14-diol
Synonyms:	Tylophoridicine C
Molecular Formula:	C22H23NO5
Standard InCHIKey:	KYCJLNMNKCNMOB-FQCMXHLOSA-N
Standard InCHI:	InChI=1S/C22H23NO5/c1-27-12-5-6-13-14(8-12)15-9-19(24)20(28-2)10-16(15)17-11-23(26)7-3-4-18(23)22(25)21(13)17/h5-6,8-10,18,22,24-25H,3-4,7,11H2,1-2H3/t18-,22+,23?/m0/s1
Canonical SMILES:	COc1ccc2c(c1)c1cc(O)c(cc1c1c2[C@H](O)[C@H]2N(=O)(C1)CCC2)OC
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
NPO18435	Tylophora atrofolliculata	Species	Apocynaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
GI50	2
IC50	3

Activity Type	# Activity
Cell Line	2
Individual Protein	1
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT65	Cell Line	HepG2	Homo sapiens	GI50	=	98	nM	17531481
NPT461	Cell Line	PANC-1	Homo sapiens	GI50	=	67	nM	17531481
NPT2	Others	Unspecified		IC50	=	600	nM	17531481
NPT2	Others	Unspecified		IC50	>	1000	nM	17531481
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	IC50	>	3000	nM	17531481

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 NPC164429 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	219
0.1-0.2	1136
0.2-0.3	3784
0.3-0.4	9093
0.4-0.5	4824
0.5-0.6	9295
0.6-0.7	2076
0.7-0.8	415
0.8-0.85	35
0.85-0.9	8
0.9-0.95	2
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9806	High Similarity	NPC76116
0.962	High Similarity	NPC160570
0.9437	High Similarity	NPC329911
0.9032	High Similarity	NPC44869
0.8957	High Similarity	NPC210140
0.8834	High Similarity	NPC134858
0.8812	High Similarity	NPC477133
0.8812	High Similarity	NPC477132
0.8773	High Similarity	NPC233650
0.8642	High Similarity	NPC475326
0.8625	High Similarity	NPC37272
0.8614	High Similarity	NPC150879
0.8466	Intermediate Similarity	NPC186063
0.8466	Intermediate Similarity	NPC147091
0.8439	Intermediate Similarity	NPC233718
0.8424	Intermediate Similarity	NPC205167
0.8313	Intermediate Similarity	NPC249274
0.8282	Intermediate Similarity	NPC26601
0.8282	Intermediate Similarity	NPC470924
0.8194	Intermediate Similarity	NPC475828
0.8171	Intermediate Similarity	NPC82285
0.8171	Intermediate Similarity	NPC133011
0.8166	Intermediate Similarity	NPC169743
0.8153	Intermediate Similarity	NPC210086
0.8148	Intermediate Similarity	NPC246587
0.8148	Intermediate Similarity	NPC147390
0.8148	Intermediate Similarity	NPC476571
0.8148	Intermediate Similarity	NPC24233
0.8148	Intermediate Similarity	NPC428
0.8148	Intermediate Similarity	NPC135538
0.8098	Intermediate Similarity	NPC219162
0.8095	Intermediate Similarity	NPC27410
0.8095	Intermediate Similarity	NPC166014
0.8086	Intermediate Similarity	NPC321505
0.8086	Intermediate Similarity	NPC179825
0.8086	Intermediate Similarity	NPC191376
0.8049	Intermediate Similarity	NPC97221
0.8049	Intermediate Similarity	NPC88249
0.8049	Intermediate Similarity	NPC192768
0.8049	Intermediate Similarity	NPC151895
0.8049	Intermediate Similarity	NPC220858
0.8049	Intermediate Similarity	NPC274026
0.8047	Intermediate Similarity	NPC60186
0.8037	Intermediate Similarity	NPC130941
0.8036	Intermediate Similarity	NPC59028
0.8036	Intermediate Similarity	NPC92191
0.8	Intermediate Similarity	NPC324144
0.7988	Intermediate Similarity	NPC103379
0.7988	Intermediate Similarity	NPC477565
0.7975	Intermediate Similarity	NPC253883
0.7975	Intermediate Similarity	NPC90844
0.7975	Intermediate Similarity	NPC95075
0.7965	Intermediate Similarity	NPC205421
0.7965	Intermediate Similarity	NPC145832
0.7965	Intermediate Similarity	NPC158376
0.7965	Intermediate Similarity	NPC474931
0.7965	Intermediate Similarity	NPC306555
0.7965	Intermediate Similarity	NPC12053
0.7965	Intermediate Similarity	NPC81218
0.7965	Intermediate Similarity	NPC117188
0.7964	Intermediate Similarity	NPC127674
0.7964	Intermediate Similarity	NPC276588
0.7964	Intermediate Similarity	NPC5238
0.7964	Intermediate Similarity	NPC172765
0.7964	Intermediate Similarity	NPC295691
0.7964	Intermediate Similarity	NPC110416
0.7964	Intermediate Similarity	NPC278799
0.7964	Intermediate Similarity	NPC54379
0.7964	Intermediate Similarity	NPC207757
0.7964	Intermediate Similarity	NPC193949
0.7964	Intermediate Similarity	NPC204828
0.7964	Intermediate Similarity	NPC469817
0.7964	Intermediate Similarity	NPC39701
0.7964	Intermediate Similarity	NPC249797
0.7964	Intermediate Similarity	NPC189266
0.7964	Intermediate Similarity	NPC2413
0.7964	Intermediate Similarity	NPC184026
0.7963	Intermediate Similarity	NPC185838
0.7953	Intermediate Similarity	NPC78222
0.7953	Intermediate Similarity	NPC13504
0.7953	Intermediate Similarity	NPC196447
0.7953	Intermediate Similarity	NPC136508
0.7953	Intermediate Similarity	NPC253043
0.7953	Intermediate Similarity	NPC306843
0.7953	Intermediate Similarity	NPC477563
0.7953	Intermediate Similarity	NPC212794
0.7953	Intermediate Similarity	NPC96603
0.7931	Intermediate Similarity	NPC477640
0.7931	Intermediate Similarity	NPC470739
0.7931	Intermediate Similarity	NPC225597
0.7929	Intermediate Similarity	NPC111485
0.7921	Intermediate Similarity	NPC248642
0.7919	Intermediate Similarity	NPC266176
0.7919	Intermediate Similarity	NPC82533
0.7919	Intermediate Similarity	NPC58766
0.7919	Intermediate Similarity	NPC158148
0.7919	Intermediate Similarity	NPC290759
0.7919	Intermediate Similarity	NPC475686
0.7917	Intermediate Similarity	NPC160931
0.7917	Intermediate Similarity	NPC37205
0.791	Intermediate Similarity	NPC126284
0.7882	Intermediate Similarity	NPC215829
0.7882	Intermediate Similarity	NPC97072
0.7882	Intermediate Similarity	NPC18402
0.7877	Intermediate Similarity	NPC156576
0.7874	Intermediate Similarity	NPC474475
0.7866	Intermediate Similarity	NPC476151
0.7862	Intermediate Similarity	NPC193528
0.7861	Intermediate Similarity	NPC298979
0.7861	Intermediate Similarity	NPC181653
0.7861	Intermediate Similarity	NPC190332
0.7861	Intermediate Similarity	NPC100566
0.7857	Intermediate Similarity	NPC244112
0.7853	Intermediate Similarity	NPC320223
0.7853	Intermediate Similarity	NPC477560
0.7853	Intermediate Similarity	NPC114364
0.7849	Intermediate Similarity	NPC276944
0.7849	Intermediate Similarity	NPC238530
0.7849	Intermediate Similarity	NPC232514
0.7841	Intermediate Similarity	NPC128560
0.7841	Intermediate Similarity	NPC199465
0.7841	Intermediate Similarity	NPC229166
0.7829	Intermediate Similarity	NPC476331
0.7803	Intermediate Similarity	NPC81247
0.7803	Intermediate Similarity	NPC476573
0.7803	Intermediate Similarity	NPC35627
0.7803	Intermediate Similarity	NPC124657
0.7799	Intermediate Similarity	NPC301050
0.7799	Intermediate Similarity	NPC131204
0.7791	Intermediate Similarity	NPC1229
0.7784	Intermediate Similarity	NPC277669
0.7784	Intermediate Similarity	NPC2314
0.7784	Intermediate Similarity	NPC76213
0.7771	Intermediate Similarity	NPC92541
0.7744	Intermediate Similarity	NPC130926
0.7736	Intermediate Similarity	NPC11147
0.7727	Intermediate Similarity	NPC57272
0.7727	Intermediate Similarity	NPC239775
0.7716	Intermediate Similarity	NPC213206
0.7716	Intermediate Similarity	NPC474915
0.7716	Intermediate Similarity	NPC328750
0.7716	Intermediate Similarity	NPC188163
0.7714	Intermediate Similarity	NPC470324
0.7709	Intermediate Similarity	NPC32154
0.7697	Intermediate Similarity	NPC237044
0.7697	Intermediate Similarity	NPC474470
0.7692	Intermediate Similarity	NPC477564
0.7692	Intermediate Similarity	NPC2295
0.7692	Intermediate Similarity	NPC214116
0.7688	Intermediate Similarity	NPC320104
0.7684	Intermediate Similarity	NPC477020
0.7684	Intermediate Similarity	NPC192135
0.7684	Intermediate Similarity	NPC66341
0.7679	Intermediate Similarity	NPC52475
0.7679	Intermediate Similarity	NPC326316
0.7679	Intermediate Similarity	NPC81733
0.7674	Intermediate Similarity	NPC4304
0.767	Intermediate Similarity	NPC477562
0.767	Intermediate Similarity	NPC69712
0.767	Intermediate Similarity	NPC118274
0.767	Intermediate Similarity	NPC168753
0.767	Intermediate Similarity	NPC26240
0.7665	Intermediate Similarity	NPC207824
0.7665	Intermediate Similarity	NPC60538
0.7661	Intermediate Similarity	NPC315707
0.7661	Intermediate Similarity	NPC78359
0.7661	Intermediate Similarity	NPC65490
0.7661	Intermediate Similarity	NPC40389
0.7661	Intermediate Similarity	NPC148014
0.7657	Intermediate Similarity	NPC298186
0.7657	Intermediate Similarity	NPC301189
0.7654	Intermediate Similarity	NPC474325
0.7654	Intermediate Similarity	NPC314682
0.7651	Intermediate Similarity	NPC144863
0.7647	Intermediate Similarity	NPC78733
0.7647	Intermediate Similarity	NPC76079
0.764	Intermediate Similarity	NPC304675
0.7633	Intermediate Similarity	NPC18614
0.7624	Intermediate Similarity	NPC116284
0.7622	Intermediate Similarity	NPC476567
0.7622	Intermediate Similarity	NPC128019
0.7622	Intermediate Similarity	NPC136860
0.7616	Intermediate Similarity	NPC477080
0.7614	Intermediate Similarity	NPC66573
0.7611	Intermediate Similarity	NPC244554
0.7611	Intermediate Similarity	NPC99179
0.7611	Intermediate Similarity	NPC474745
0.7605	Intermediate Similarity	NPC475959
0.76	Intermediate Similarity	NPC13916
0.76	Intermediate Similarity	NPC250846
0.76	Intermediate Similarity	NPC240841
0.76	Intermediate Similarity	NPC256012
0.76	Intermediate Similarity	NPC42549
0.76	Intermediate Similarity	NPC268503
0.76	Intermediate Similarity	NPC317272
0.76	Intermediate Similarity	NPC264850
0.76	Intermediate Similarity	NPC476002
0.7598	Intermediate Similarity	NPC241704
0.7582	Intermediate Similarity	NPC135772
0.7576	Intermediate Similarity	NPC294249

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC164429 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	161
0.1-0.2	648
0.2-0.3	940
0.3-0.4	2233
0.4-0.5	2746
0.5-0.6	1758
0.6-0.7	605
0.7-0.8	70
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7816	Intermediate Similarity	NPD27	Approved
0.7816	Intermediate Similarity	NPD2489	Approved
0.7791	Intermediate Similarity	NPD5241	Discontinued
0.7716	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.7714	Intermediate Similarity	NPD2898	Approved
0.7674	Intermediate Similarity	NPD7833	Phase 2
0.7674	Intermediate Similarity	NPD7831	Phase 2
0.7674	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7661	Intermediate Similarity	NPD2563	Approved
0.7661	Intermediate Similarity	NPD2560	Approved
0.7657	Intermediate Similarity	NPD2970	Approved
0.7657	Intermediate Similarity	NPD2969	Approved
0.7602	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.7588	Intermediate Similarity	NPD4773	Phase 2
0.7588	Intermediate Similarity	NPD4772	Phase 2
0.7586	Intermediate Similarity	NPD7201	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD7311	Approved
0.7569	Intermediate Similarity	NPD7310	Approved
0.7569	Intermediate Similarity	NPD7312	Approved
0.7569	Intermediate Similarity	NPD7313	Approved
0.7545	Intermediate Similarity	NPD4584	Approved
0.7527	Intermediate Similarity	NPD7309	Approved
0.7514	Intermediate Similarity	NPD4581	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD3051	Approved
0.75	Intermediate Similarity	NPD6071	Discontinued
0.75	Intermediate Similarity	NPD7906	Approved
0.7455	Intermediate Similarity	NPD4237	Approved
0.7455	Intermediate Similarity	NPD4236	Phase 3
0.7446	Intermediate Similarity	NPD4663	Approved
0.744	Intermediate Similarity	NPD1754	Clinical (unspecified phase)
0.7401	Intermediate Similarity	NPD4010	Discontinued
0.7399	Intermediate Similarity	NPD2977	Approved
0.7399	Intermediate Similarity	NPD2978	Approved
0.7381	Intermediate Similarity	NPD2421	Approved
0.7381	Intermediate Similarity	NPD2420	Approved
0.7377	Intermediate Similarity	NPD4577	Approved
0.7377	Intermediate Similarity	NPD4578	Approved
0.7349	Intermediate Similarity	NPD3060	Approved
0.7222	Intermediate Similarity	NPD2674	Phase 3
0.7219	Intermediate Similarity	NPD3845	Phase 1
0.7205	Intermediate Similarity	NPD2669	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD6090	Discontinued
0.7186	Intermediate Similarity	NPD7037	Approved
0.7168	Intermediate Similarity	NPD4017	Approved
0.7151	Intermediate Similarity	NPD3639	Approved
0.7151	Intermediate Similarity	NPD6030	Approved
0.7151	Intermediate Similarity	NPD6031	Approved
0.7151	Intermediate Similarity	NPD3641	Approved
0.7151	Intermediate Similarity	NPD3640	Phase 3
0.7151	Intermediate Similarity	NPD8054	Approved
0.7151	Intermediate Similarity	NPD8053	Approved
0.7143	Intermediate Similarity	NPD4162	Approved
0.7143	Intermediate Similarity	NPD7298	Approved
0.7135	Intermediate Similarity	NPD7400	Phase 3
0.7128	Intermediate Similarity	NPD2491	Approved
0.7128	Intermediate Similarity	NPD3448	Approved
0.7127	Intermediate Similarity	NPD4481	Phase 3
0.7118	Intermediate Similarity	NPD6783	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD5772	Approved
0.7102	Intermediate Similarity	NPD5773	Approved
0.7101	Intermediate Similarity	NPD6331	Phase 2
0.7095	Intermediate Similarity	NPD4666	Phase 3
0.7059	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD6107	Approved
0.7055	Intermediate Similarity	NPD3145	Approved
0.7055	Intermediate Similarity	NPD3144	Approved
0.7053	Intermediate Similarity	NPD2490	Approved
0.7053	Intermediate Similarity	NPD2488	Approved
0.7039	Intermediate Similarity	NPD5709	Phase 3
0.7005	Intermediate Similarity	NPD3534	Clinical (unspecified phase)
0.699	Remote Similarity	NPD3450	Approved
0.699	Remote Similarity	NPD2493	Approved
0.699	Remote Similarity	NPD2494	Approved
0.699	Remote Similarity	NPD3452	Approved
0.6971	Remote Similarity	NPD4005	Discontinued
0.6959	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD2972	Approved
0.6954	Remote Similarity	NPD3533	Approved
0.6941	Remote Similarity	NPD5177	Phase 3
0.6936	Remote Similarity	NPD3645	Discontinued
0.6935	Remote Similarity	NPD6297	Approved
0.6933	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.6931	Remote Similarity	NPD5676	Approved
0.6923	Remote Similarity	NPD4166	Phase 2
0.6919	Remote Similarity	NPD2422	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD4210	Discontinued
0.6906	Remote Similarity	NPD2042	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD2041	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD1753	Discontinued
0.6905	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6902	Remote Similarity	NPD5602	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD6687	Approved
0.6885	Remote Similarity	NPD6688	Approved
0.6884	Remote Similarity	NPD4583	Approved
0.6884	Remote Similarity	NPD4582	Approved
0.6878	Remote Similarity	NPD6853	Approved
0.6878	Remote Similarity	NPD6851	Approved
0.6869	Remote Similarity	NPD3057	Approved
0.6867	Remote Similarity	NPD3620	Phase 2
0.6867	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6862	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD3398	Discontinued
0.6848	Remote Similarity	NPD601	Approved
0.6848	Remote Similarity	NPD597	Approved
0.6848	Remote Similarity	NPD5718	Phase 2
0.6848	Remote Similarity	NPD598	Approved
0.6845	Remote Similarity	NPD6895	Approved
0.6845	Remote Similarity	NPD6896	Approved
0.6839	Remote Similarity	NPD4123	Phase 3
0.6834	Remote Similarity	NPD4004	Approved
0.6834	Remote Similarity	NPD4002	Approved
0.6828	Remote Similarity	NPD8156	Discontinued
0.6807	Remote Similarity	NPD1136	Approved
0.6807	Remote Similarity	NPD1130	Approved
0.6807	Remote Similarity	NPD1132	Approved
0.6793	Remote Similarity	NPD2388	Discontinued
0.6788	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD4579	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD817	Approved
0.6786	Remote Similarity	NPD2975	Approved
0.6786	Remote Similarity	NPD2974	Approved
0.6786	Remote Similarity	NPD2973	Approved
0.6786	Remote Similarity	NPD823	Approved
0.6782	Remote Similarity	NPD3124	Discontinued
0.678	Remote Similarity	NPD824	Approved
0.6776	Remote Similarity	NPD7802	Discontinued
0.6774	Remote Similarity	NPD8252	Approved
0.6774	Remote Similarity	NPD8251	Approved
0.6774	Remote Similarity	NPD8099	Discontinued
0.6766	Remote Similarity	NPD3062	Approved
0.6766	Remote Similarity	NPD3109	Approved
0.6766	Remote Similarity	NPD2238	Phase 2
0.6766	Remote Similarity	NPD3061	Approved
0.6766	Remote Similarity	NPD3110	Approved
0.6766	Remote Similarity	NPD3059	Approved
0.6765	Remote Similarity	NPD2161	Phase 2
0.6765	Remote Similarity	NPD1632	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD3692	Discontinued
0.6763	Remote Similarity	NPD5160	Discontinued
0.6761	Remote Similarity	NPD5976	Discontinued
0.6747	Remote Similarity	NPD6812	Clinical (unspecified phase)
0.674	Remote Similarity	NPD6788	Approved
0.6738	Remote Similarity	NPD42	Phase 2
0.6738	Remote Similarity	NPD5313	Approved
0.6738	Remote Similarity	NPD4873	Discontinued
0.6738	Remote Similarity	NPD6042	Phase 2
0.6738	Remote Similarity	NPD5312	Approved
0.6737	Remote Similarity	NPD7281	Phase 3
0.6737	Remote Similarity	NPD7280	Phase 3
0.6735	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6723	Remote Similarity	NPD3687	Approved
0.6723	Remote Similarity	NPD3686	Approved
0.6721	Remote Similarity	NPD2904	Discontinued
0.6719	Remote Similarity	NPD4951	Discontinued
0.6714	Remote Similarity	NPD7907	Approved
0.6707	Remote Similarity	NPD4474	Approved
0.6707	Remote Similarity	NPD4475	Approved
0.6706	Remote Similarity	NPD2154	Approved
0.6706	Remote Similarity	NPD2155	Approved
0.6706	Remote Similarity	NPD2156	Approved
0.6705	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6702	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.67	Remote Similarity	NPD4859	Phase 1
0.6699	Remote Similarity	NPD4111	Phase 1
0.6699	Remote Similarity	NPD4665	Approved
0.6686	Remote Similarity	NPD7153	Discontinued
0.6686	Remote Similarity	NPD1372	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD5314	Approved
0.6685	Remote Similarity	NPD6523	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD7261	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD8453	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD7291	Discontinued
0.6684	Remote Similarity	NPD7243	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD4580	Approved
0.6682	Remote Similarity	NPD6997	Phase 2
0.6667	Remote Similarity	NPD1914	Approved
0.6667	Remote Similarity	NPD2677	Approved
0.6667	Remote Similarity	NPD6996	Clinical (unspecified phase)
0.665	Remote Similarity	NPD5582	Discontinued
0.6649	Remote Similarity	NPD2968	Approved
0.6649	Remote Similarity	NPD5917	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD2971	Approved
0.6648	Remote Similarity	NPD4678	Approved
0.6648	Remote Similarity	NPD4675	Approved
0.6648	Remote Similarity	NPD2874	Phase 2
0.6647	Remote Similarity	NPD3638	Discontinued
0.6647	Remote Similarity	NPD1039	Discontinued
0.6646	Remote Similarity	NPD3055	Approved
0.6646	Remote Similarity	NPD3053	Approved
0.6635	Remote Similarity	NPD7047	Phase 3
0.6628	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD1669	Approved
0.6615	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD3808	Clinical (unspecified phase)
0.6614	Remote Similarity	NPD7479	Phase 2
0.6613	Remote Similarity	NPD4083	Discontinued
0.6612	Remote Similarity	NPD4055	Discovery
0.6611	Remote Similarity	NPD7438	Suspended

Structure

CID164429 OpenBabel06191715532D 28 32 0 0 1 0 0 0 0 0999 V2000 4.3301 -2.5000 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 -2.4049 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.8090 0.0000 C 0 0 0 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 3.4641 2.0000 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 0.0000 2.0000 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 1.7321 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 -0.8660 0.5000 0.0000 C 0 0 1 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 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 2.4135 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 2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 23 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 16 2 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 18 4 1 6 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 25 1 6 0 0 0 23 26 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44443382
ChEMBL	CHEMBL249029
ZINC

Physicochemical Properties

Molecular Weight:	381.16
ALogP:
MLogP:	3.22
XLogP:
# Rotatable Bonds:	6
Polar Surface Area:	75.99
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	28

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