NPASS Natural Product

Natural Product: NPC272706

Natural Product ID:	NPC272706
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C22H26N2O4
Standard InCHIKey:	KQEBWWUZXARNSU-GQGWNBIDSA-N
Standard InCHI:	InChI=1S/C22H26N2O4/c1-5-11-9-24-15-8-22-14-7-16(25-2)19(26-3)20(27-4)18(14)23-21(22)28-10-13(15)12(11)6-17(22)24/h5,7,12-13,15,17H,6,8-10H2,1-4H3/b11-5-/t12-,13-,15-,17-,22+/m0/s1
Canonical SMILES:	C/C=C1/CN2[C@@H]3[C@@H]4[C@H]1C[C@H]2[C@]1(C3)C(=Nc2c1cc(OC)c(c2OC)OC)OC4
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
NPO4208	Gardneria ovata	Species	Loganiaceae	Eukaryota				PMID[21425787]
NPO4208	Gardneria ovata	Species	Loganiaceae	Eukaryota	Aerial parts			PMID[21425787]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	>	40000	nM	21425787
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	40000	nM	21425787
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	40000	nM	21425787
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	>	40000	nM	21425787
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	40000	nM	21425787

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 NPC272706 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	342
0.1-0.2	1467
0.2-0.3	6653
0.3-0.4	6359
0.4-0.5	8249
0.5-0.6	6541
0.6-0.7	1137
0.7-0.8	135
0.8-0.85	1
0.85-0.9	3
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.931	High Similarity	NPC98197
0.9157	High Similarity	NPC217294
0.8895	High Similarity	NPC168250
0.8743	High Similarity	NPC317709
0.8743	High Similarity	NPC329329
0.8492	Intermediate Similarity	NPC108826
0.7923	Intermediate Similarity	NPC250960
0.7923	Intermediate Similarity	NPC71539
0.781	Intermediate Similarity	NPC266994
0.7736	Intermediate Similarity	NPC74216
0.7662	Intermediate Similarity	NPC470484
0.7606	Intermediate Similarity	NPC65403
0.7553	Intermediate Similarity	NPC75958
0.7535	Intermediate Similarity	NPC470821
0.7487	Intermediate Similarity	NPC477186
0.7463	Intermediate Similarity	NPC127178
0.7436	Intermediate Similarity	NPC9867
0.7435	Intermediate Similarity	NPC187678
0.7409	Intermediate Similarity	NPC244554
0.7406	Intermediate Similarity	NPC318525
0.7406	Intermediate Similarity	NPC10653
0.7404	Intermediate Similarity	NPC159815
0.7358	Intermediate Similarity	NPC15919
0.734	Intermediate Similarity	NPC180306
0.7313	Intermediate Similarity	NPC161804
0.7277	Intermediate Similarity	NPC311991
0.7269	Intermediate Similarity	NPC231924
0.7264	Intermediate Similarity	NPC195636
0.7263	Intermediate Similarity	NPC57812
0.7263	Intermediate Similarity	NPC474324
0.7249	Intermediate Similarity	NPC24465
0.7249	Intermediate Similarity	NPC247972
0.7245	Intermediate Similarity	NPC473007
0.724	Intermediate Similarity	NPC10908
0.724	Intermediate Similarity	NPC227060
0.724	Intermediate Similarity	NPC63646
0.724	Intermediate Similarity	NPC317145
0.724	Intermediate Similarity	NPC198498
0.724	Intermediate Similarity	NPC76682
0.724	Intermediate Similarity	NPC276890
0.724	Intermediate Similarity	NPC317439
0.724	Intermediate Similarity	NPC115284
0.7234	Intermediate Similarity	NPC70172
0.7225	Intermediate Similarity	NPC158148
0.7225	Intermediate Similarity	NPC266176
0.7225	Intermediate Similarity	NPC204908
0.7225	Intermediate Similarity	NPC82533
0.7225	Intermediate Similarity	NPC290759
0.7225	Intermediate Similarity	NPC83198
0.7225	Intermediate Similarity	NPC475845
0.722	Intermediate Similarity	NPC474077
0.7211	Intermediate Similarity	NPC13916
0.7211	Intermediate Similarity	NPC264850
0.7202	Intermediate Similarity	NPC12424
0.7202	Intermediate Similarity	NPC41376
0.7202	Intermediate Similarity	NPC251580
0.7202	Intermediate Similarity	NPC129518
0.7202	Intermediate Similarity	NPC228040
0.7188	Intermediate Similarity	NPC474708
0.7186	Intermediate Similarity	NPC473008
0.7181	Intermediate Similarity	NPC249274
0.7181	Intermediate Similarity	NPC205167
0.7173	Intermediate Similarity	NPC100566
0.7172	Intermediate Similarity	NPC249996
0.7166	Intermediate Similarity	NPC235628
0.7164	Intermediate Similarity	NPC203972
0.7163	Intermediate Similarity	NPC476069
0.7157	Intermediate Similarity	NPC73492
0.7157	Intermediate Similarity	NPC299990
0.7156	Intermediate Similarity	NPC10732
0.7151	Intermediate Similarity	NPC78733
0.715	Intermediate Similarity	NPC477640
0.715	Intermediate Similarity	NPC225597
0.715	Intermediate Similarity	NPC470739
0.7143	Intermediate Similarity	NPC219664
0.7135	Intermediate Similarity	NPC58766
0.7135	Intermediate Similarity	NPC475686
0.7128	Intermediate Similarity	NPC92191
0.7128	Intermediate Similarity	NPC293093
0.7128	Intermediate Similarity	NPC474470
0.7128	Intermediate Similarity	NPC216816
0.7128	Intermediate Similarity	NPC59028
0.7127	Intermediate Similarity	NPC130926
0.7127	Intermediate Similarity	NPC110337
0.7114	Intermediate Similarity	NPC204970
0.7113	Intermediate Similarity	NPC152680
0.7113	Intermediate Similarity	NPC190783
0.7113	Intermediate Similarity	NPC232386
0.7111	Intermediate Similarity	NPC128019
0.7111	Intermediate Similarity	NPC136860
0.7111	Intermediate Similarity	NPC476567
0.7107	Intermediate Similarity	NPC195538
0.7105	Intermediate Similarity	NPC320104
0.7105	Intermediate Similarity	NPC218614
0.7104	Intermediate Similarity	NPC7467
0.71	Intermediate Similarity	NPC174629
0.7098	Intermediate Similarity	NPC474475
0.7083	Intermediate Similarity	NPC181653
0.7083	Intermediate Similarity	NPC190332
0.7077	Intermediate Similarity	NPC304675
0.7075	Intermediate Similarity	NPC203168
0.7071	Intermediate Similarity	NPC476202
0.707	Intermediate Similarity	NPC195120
0.707	Intermediate Similarity	NPC87560
0.7067	Intermediate Similarity	NPC14339
0.7065	Intermediate Similarity	NPC206900
0.7065	Intermediate Similarity	NPC28510
0.7062	Intermediate Similarity	NPC19520
0.7062	Intermediate Similarity	NPC149090
0.7062	Intermediate Similarity	NPC10871
0.7056	Intermediate Similarity	NPC243454
0.7056	Intermediate Similarity	NPC475479
0.7053	Intermediate Similarity	NPC66815
0.7049	Intermediate Similarity	NPC51957
0.7049	Intermediate Similarity	NPC476144
0.7049	Intermediate Similarity	NPC16107
0.7049	Intermediate Similarity	NPC210437
0.7049	Intermediate Similarity	NPC106295
0.7043	Intermediate Similarity	NPC148898
0.7043	Intermediate Similarity	NPC210148
0.7043	Intermediate Similarity	NPC233029
0.7042	Intermediate Similarity	NPC268223
0.7041	Intermediate Similarity	NPC237044
0.7032	Intermediate Similarity	NPC19175
0.703	Intermediate Similarity	NPC473004
0.703	Intermediate Similarity	NPC294244
0.703	Intermediate Similarity	NPC63152
0.7028	Intermediate Similarity	NPC82541
0.7021	Intermediate Similarity	NPC146288
0.7021	Intermediate Similarity	NPC147091
0.7021	Intermediate Similarity	NPC180756
0.7021	Intermediate Similarity	NPC323443
0.702	Intermediate Similarity	NPC239584
0.7011	Intermediate Similarity	NPC37144
0.7011	Intermediate Similarity	NPC59907
0.7005	Intermediate Similarity	NPC474325
0.7	Intermediate Similarity	NPC328750
0.7	Intermediate Similarity	NPC213206
0.7	Intermediate Similarity	NPC4304
0.7	Intermediate Similarity	NPC188163
0.7	Intermediate Similarity	NPC474915
0.6996	Remote Similarity	NPC476429
0.6995	Remote Similarity	NPC302001
0.6995	Remote Similarity	NPC252960
0.699	Remote Similarity	NPC287152
0.6989	Remote Similarity	NPC476568
0.6986	Remote Similarity	NPC475147
0.6985	Remote Similarity	NPC258657
0.6985	Remote Similarity	NPC328155
0.6985	Remote Similarity	NPC217748
0.6985	Remote Similarity	NPC279228
0.6985	Remote Similarity	NPC290005
0.6985	Remote Similarity	NPC90998
0.6985	Remote Similarity	NPC290582
0.6985	Remote Similarity	NPC251735
0.6985	Remote Similarity	NPC239824
0.6985	Remote Similarity	NPC15414
0.6985	Remote Similarity	NPC185639
0.6985	Remote Similarity	NPC104196
0.6985	Remote Similarity	NPC8836
0.6985	Remote Similarity	NPC223690
0.6985	Remote Similarity	NPC181796
0.6985	Remote Similarity	NPC42663
0.6985	Remote Similarity	NPC222661
0.6985	Remote Similarity	NPC7715
0.6985	Remote Similarity	NPC49075
0.6985	Remote Similarity	NPC285931
0.6985	Remote Similarity	NPC182052
0.6985	Remote Similarity	NPC271013
0.6985	Remote Similarity	NPC229373
0.6985	Remote Similarity	NPC311973
0.6985	Remote Similarity	NPC54654
0.6984	Remote Similarity	NPC129603
0.698	Remote Similarity	NPC470483
0.698	Remote Similarity	NPC281581
0.6972	Remote Similarity	NPC128476
0.6971	Remote Similarity	NPC473005
0.697	Remote Similarity	NPC474745
0.6968	Remote Similarity	NPC138487
0.6968	Remote Similarity	NPC216459
0.6968	Remote Similarity	NPC41178
0.6965	Remote Similarity	NPC475919
0.6965	Remote Similarity	NPC474661
0.6963	Remote Similarity	NPC24954
0.6961	Remote Similarity	NPC85381
0.6961	Remote Similarity	NPC230313
0.696	Remote Similarity	NPC304837
0.696	Remote Similarity	NPC476258
0.695	Remote Similarity	NPC302275
0.695	Remote Similarity	NPC167116
0.695	Remote Similarity	NPC274716
0.695	Remote Similarity	NPC475981
0.695	Remote Similarity	NPC254441
0.695	Remote Similarity	NPC474746
0.6947	Remote Similarity	NPC477080
0.6946	Remote Similarity	NPC475597
0.6946	Remote Similarity	NPC473716
0.6944	Remote Similarity	NPC314682
0.6943	Remote Similarity	NPC476002
0.694	Remote Similarity	NPC472100

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC272706 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	208
0.1-0.2	669
0.2-0.3	1014
0.3-0.4	1829
0.4-0.5	3051
0.5-0.6	1898
0.6-0.7	465
0.7-0.8	27
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
0.7602	Intermediate Similarity	NPD7125	Discontinued
0.7449	Intermediate Similarity	NPD2843	Phase 2
0.7449	Intermediate Similarity	NPD2845	Phase 2
0.744	Intermediate Similarity	NPD4206	Approved
0.7292	Intermediate Similarity	NPD8156	Discontinued
0.7273	Intermediate Similarity	NPD6625	Approved
0.724	Intermediate Similarity	NPD8099	Discontinued
0.724	Intermediate Similarity	NPD8251	Approved
0.724	Intermediate Similarity	NPD8252	Approved
0.7211	Intermediate Similarity	NPD4606	Clinical (unspecified phase)
0.7098	Intermediate Similarity	NPD5602	Clinical (unspecified phase)
0.7072	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD6107	Approved
0.7062	Intermediate Similarity	NPD4498	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD5645	Phase 3
0.7049	Intermediate Similarity	NPD4584	Approved
0.7037	Intermediate Similarity	NPD6788	Approved
0.7033	Intermediate Similarity	NPD7124	Phase 2
0.7031	Intermediate Similarity	NPD6071	Discontinued
0.7022	Intermediate Similarity	NPD5788	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD5773	Approved
0.7021	Intermediate Similarity	NPD5772	Approved
0.701	Intermediate Similarity	NPD5582	Discontinued
0.7005	Intermediate Similarity	NPD7149	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD4773	Phase 2
0.7005	Intermediate Similarity	NPD4772	Phase 2
0.7	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.6985	Remote Similarity	NPD8053	Approved
0.6985	Remote Similarity	NPD8054	Approved
0.6976	Remote Similarity	NPD6621	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD1769	Discontinued
0.6967	Remote Similarity	NPD5658	Approved
0.6959	Remote Similarity	NPD6365	Clinical (unspecified phase)
0.6952	Remote Similarity	NPD4678	Approved
0.6952	Remote Similarity	NPD4675	Approved
0.6952	Remote Similarity	NPD5617	Suspended
0.6946	Remote Similarity	NPD3634	Approved
0.6946	Remote Similarity	NPD3633	Approved
0.6898	Remote Similarity	NPD7261	Clinical (unspecified phase)
0.6898	Remote Similarity	NPD4005	Discontinued
0.6895	Remote Similarity	NPD2563	Approved
0.6895	Remote Similarity	NPD2560	Approved
0.689	Remote Similarity	NPD3515	Approved
0.689	Remote Similarity	NPD3516	Approved
0.6882	Remote Similarity	NPD3640	Phase 3
0.6882	Remote Similarity	NPD3639	Approved
0.6882	Remote Similarity	NPD3641	Approved
0.6881	Remote Similarity	NPD2899	Discontinued
0.6878	Remote Similarity	NPD7298	Approved
0.6872	Remote Similarity	NPD6111	Discontinued
0.6872	Remote Similarity	NPD4481	Phase 3
0.6869	Remote Similarity	NPD6996	Clinical (unspecified phase)
0.6868	Remote Similarity	NPD4237	Approved
0.6868	Remote Similarity	NPD4236	Phase 3
0.6865	Remote Similarity	NPD1424	Approved
0.6856	Remote Similarity	NPD3051	Approved
0.6854	Remote Similarity	NPD3591	Approved
0.6854	Remote Similarity	NPD3592	Approved
0.6845	Remote Similarity	NPD4210	Discontinued
0.6829	Remote Similarity	NPD6046	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD2970	Approved
0.6821	Remote Similarity	NPD2969	Approved
0.6812	Remote Similarity	NPD4605	Approved
0.6812	Remote Similarity	NPD4604	Approved
0.681	Remote Similarity	NPD3106	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD6063	Approved
0.6798	Remote Similarity	NPD7906	Approved
0.6778	Remote Similarity	NPD2200	Suspended
0.6774	Remote Similarity	NPD7559	Phase 2
0.6772	Remote Similarity	NPD3296	Phase 1
0.6769	Remote Similarity	NPD4166	Phase 2
0.6766	Remote Similarity	NPD4578	Approved
0.6766	Remote Similarity	NPD4577	Approved
0.6766	Remote Similarity	NPD5917	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD7263	Phase 2
0.6755	Remote Similarity	NPD814	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD5677	Discontinued
0.6753	Remote Similarity	NPD7201	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD6037	Discontinued
0.6749	Remote Similarity	NPD4663	Approved
0.6736	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD4055	Discovery
0.673	Remote Similarity	NPD5006	Approved
0.673	Remote Similarity	NPD5005	Approved
0.6718	Remote Similarity	NPD3984	Clinical (unspecified phase)
0.6718	Remote Similarity	NPD3983	Phase 3
0.6718	Remote Similarity	NPD4986	Clinical (unspecified phase)
0.6702	Remote Similarity	NPD2122	Discontinued
0.6702	Remote Similarity	NPD6031	Approved
0.6702	Remote Similarity	NPD6030	Approved
0.6701	Remote Similarity	NPD4796	Discontinued
0.6701	Remote Similarity	NPD27	Approved
0.6701	Remote Similarity	NPD2489	Approved
0.6699	Remote Similarity	NPD6877	Discontinued
0.6684	Remote Similarity	NPD19	Approved
0.6684	Remote Similarity	NPD1742	Approved
0.6684	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD4123	Phase 3
0.6684	Remote Similarity	NPD1743	Approved
0.6683	Remote Similarity	NPD5312	Approved
0.6683	Remote Similarity	NPD5313	Approved
0.6667	Remote Similarity	NPD7955	Approved
0.6667	Remote Similarity	NPD6060	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5561	Approved
0.6667	Remote Similarity	NPD3631	Phase 3
0.6667	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5562	Approved
0.6667	Remote Similarity	NPD7956	Approved
0.6651	Remote Similarity	NPD6034	Phase 2
0.665	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.665	Remote Similarity	NPD2215	Approved
0.665	Remote Similarity	NPD2216	Approved
0.6649	Remote Similarity	NPD1440	Discontinued
0.6648	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD5545	Phase 2
0.6612	Remote Similarity	NPD2161	Phase 2
0.6601	Remote Similarity	NPD7312	Approved
0.6601	Remote Similarity	NPD7311	Approved
0.6601	Remote Similarity	NPD7310	Approved
0.6601	Remote Similarity	NPD7313	Approved
0.66	Remote Similarity	NPD5600	Discontinued
0.6594	Remote Similarity	NPD6494	Phase 2
0.6593	Remote Similarity	NPD6895	Approved
0.6593	Remote Similarity	NPD6896	Approved
0.6588	Remote Similarity	NPD8095	Phase 1
0.6583	Remote Similarity	NPD5966	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD950	Clinical (unspecified phase)
0.6578	Remote Similarity	NPD6783	Clinical (unspecified phase)
0.6576	Remote Similarity	NPD1375	Discontinued
0.6571	Remote Similarity	NPD7034	Discontinued
0.6569	Remote Similarity	NPD7309	Approved
0.6566	Remote Similarity	NPD6687	Approved
0.6566	Remote Similarity	NPD4083	Discontinued
0.6566	Remote Similarity	NPD6688	Approved
0.6561	Remote Similarity	NPD7526	Approved
0.6561	Remote Similarity	NPD52	Approved
0.6561	Remote Similarity	NPD7527	Clinical (unspecified phase)
0.6555	Remote Similarity	NPD6503	Clinical (unspecified phase)
0.6553	Remote Similarity	NPD7243	Clinical (unspecified phase)
0.6547	Remote Similarity	NPD5070	Clinical (unspecified phase)
0.6547	Remote Similarity	NPD5930	Phase 3
0.6545	Remote Similarity	NPD789	Phase 2
0.6545	Remote Similarity	NPD4017	Approved
0.6543	Remote Similarity	NPD5297	Approved
0.654	Remote Similarity	NPD4420	Approved
0.6537	Remote Similarity	NPD6340	Approved
0.6537	Remote Similarity	NPD6339	Approved
0.6536	Remote Similarity	NPD2669	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD7278	Phase 2
0.6533	Remote Similarity	NPD7279	Phase 2
0.6531	Remote Similarity	NPD7803	Approved
0.653	Remote Similarity	NPD7827	Phase 1
0.6528	Remote Similarity	NPD7222	Phase 2
0.6528	Remote Similarity	NPD7452	Approved
0.6528	Remote Similarity	NPD7453	Approved
0.652	Remote Similarity	NPD2971	Approved
0.652	Remote Similarity	NPD2968	Approved
0.6509	Remote Similarity	NPD4118	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD3120	Approved
0.6505	Remote Similarity	NPD3119	Phase 1
0.65	Remote Similarity	NPD5718	Phase 2
0.6498	Remote Similarity	NPD5863	Clinical (unspecified phase)
0.6493	Remote Similarity	NPD2973	Approved
0.6493	Remote Similarity	NPD2975	Approved
0.6493	Remote Similarity	NPD2974	Approved
0.6479	Remote Similarity	NPD4580	Approved
0.6477	Remote Similarity	NPD5090	Approved
0.6477	Remote Similarity	NPD5089	Approved
0.6476	Remote Similarity	NPD6861	Clinical (unspecified phase)
0.6476	Remote Similarity	NPD4771	Phase 2
0.6473	Remote Similarity	NPD3398	Discontinued
0.6473	Remote Similarity	NPD3349	Phase 2
0.6471	Remote Similarity	NPD7466	Approved
0.6471	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.6458	Remote Similarity	NPD6357	Discontinued
0.6458	Remote Similarity	NPD5811	Approved
0.6456	Remote Similarity	NPD5256	Discontinued
0.6455	Remote Similarity	NPD3124	Discontinued
0.6455	Remote Similarity	NPD3815	Phase 1
0.6455	Remote Similarity	NPD3816	Phase 1
0.6453	Remote Similarity	NPD7025	Clinical (unspecified phase)
0.6452	Remote Similarity	NPD7153	Discontinued
0.6442	Remote Similarity	NPD3408	Clinical (unspecified phase)
0.6441	Remote Similarity	NPD7047	Phase 3
0.6432	Remote Similarity	NPD5547	Clinical (unspecified phase)
0.6425	Remote Similarity	NPD4951	Discontinued
0.6418	Remote Similarity	NPD5938	Phase 3
0.6416	Remote Similarity	NPD6997	Phase 2
0.641	Remote Similarity	NPD4585	Approved
0.641	Remote Similarity	NPD7046	Clinical (unspecified phase)
0.6404	Remote Similarity	NPD7479	Phase 2
0.6404	Remote Similarity	NPD3920	Phase 2
0.6402	Remote Similarity	NPD6612	Phase 2
0.64	Remote Similarity	NPD5680	Clinical (unspecified phase)
0.64	Remote Similarity	NPD5242	Approved
0.6396	Remote Similarity	NPD5604	Discontinued
0.6396	Remote Similarity	NPD5903	Approved
0.6396	Remote Similarity	NPD7831	Phase 2
0.6396	Remote Similarity	NPD7832	Clinical (unspecified phase)

Structure

CID272706 OpenBabel06191716082D 28 33 0 0 1 0 0 0 0 0999 V2000 -1.8639 2.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4992 0.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5134 -0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 -1.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 2.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 1.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6699 1.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 2.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 0.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 2.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1522 1.5231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1382 0.7939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8047 0.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 0.9541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0681 0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 1.5664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8189 -0.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 -0.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 -0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 0.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 0.8372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1296 -0.3430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 2.1482 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7756 1.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8058 -0.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 -1.2828 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 5 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 11 2 0 0 0 0 6 17 1 0 0 0 0 7 14 2 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 12 6 1 1 0 0 0 12 13 1 0 0 0 0 13 10 1 1 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 24 1 6 0 0 0 16 19 2 0 0 0 0 16 25 1 0 0 0 0 17 22 1 6 0 0 0 17 24 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 28 1 0 0 0 0 22 8 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	54582101
ChEMBL	CHEMBL1782235
ZINC

Physicochemical Properties

Molecular Weight:	382.19
ALogP:	0.1668
MLogP:	3.22
XLogP:	1.3
# Rotatable Bonds:	7
Polar Surface Area:	52.52
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	28

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