NPASS Natural Product

Natural Product: NPC472064

Natural Product ID:	NPC472064
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H17N3O2
Standard InCHIKey:	ZIWLGKRCCRFXQK-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H17N3O2/c1-25-16-11-14-8-10-22-18-15(12-23-19(17(14)18)20(16)24)21-9-7-13-5-3-2-4-6-13/h2-6,8,10-12,21H,7,9H2,1H3
Canonical SMILES:	COC1=Cc2ccnc3c2c(C1=O)ncc3NCCc1ccccc1
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
NPO27743	Aaptos aaptos	Species	Suberitidae	Eukaryota		South China Sea		PMID[25211032]

Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	5
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	400	nM	14738378
NPT2	Others	Unspecified		IC50	=	30	nM	10514334
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	200	nM	26748697
NPT111	Cell Line	K562	Homo sapiens	IC50	=	90	nM	10757713
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	2200	nM	PubChem BioAssay data set
NPT91	Cell Line	KB	Homo sapiens	IC50	=	120	nM	22180047

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 NPC472064 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	331
0.1-0.2	2395
0.2-0.3	10053
0.3-0.4	12831
0.4-0.5	2534
0.5-0.6	1231
0.6-0.7	1331
0.7-0.8	167
0.8-0.85	8
0.85-0.9	0
0.9-0.95	2
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.9727	High Similarity	NPC472063
0.9727	High Similarity	NPC472062
0.9727	High Similarity	NPC472069
0.967	High Similarity	NPC284338
0.957	High Similarity	NPC472065
0.956	High Similarity	NPC106824
0.9418	High Similarity	NPC472070
0.9066	High Similarity	NPC118084
0.8241	Intermediate Similarity	NPC327592
0.8232	Intermediate Similarity	NPC328318
0.8232	Intermediate Similarity	NPC328596
0.82	Intermediate Similarity	NPC317373
0.8081	Intermediate Similarity	NPC74413
0.8081	Intermediate Similarity	NPC81535
0.8051	Intermediate Similarity	NPC216550
0.805	Intermediate Similarity	NPC260900
0.7961	Intermediate Similarity	NPC318299
0.7923	Intermediate Similarity	NPC317752
0.7895	Intermediate Similarity	NPC157583
0.7806	Intermediate Similarity	NPC103119
0.78	Intermediate Similarity	NPC227582
0.772	Intermediate Similarity	NPC73994
0.7711	Intermediate Similarity	NPC167710
0.7703	Intermediate Similarity	NPC118940
0.7692	Intermediate Similarity	NPC46895
0.7685	Intermediate Similarity	NPC252338
0.7677	Intermediate Similarity	NPC472112
0.7674	Intermediate Similarity	NPC322482
0.7667	Intermediate Similarity	NPC221100
0.7667	Intermediate Similarity	NPC234078
0.7662	Intermediate Similarity	NPC128244
0.7658	Intermediate Similarity	NPC101350
0.7629	Intermediate Similarity	NPC61011
0.7626	Intermediate Similarity	NPC255909
0.7617	Intermediate Similarity	NPC237188
0.7613	Intermediate Similarity	NPC235685
0.761	Intermediate Similarity	NPC143977
0.7602	Intermediate Similarity	NPC258480
0.7602	Intermediate Similarity	NPC467063
0.7598	Intermediate Similarity	NPC121327
0.7593	Intermediate Similarity	NPC229893
0.7593	Intermediate Similarity	NPC122436
0.7585	Intermediate Similarity	NPC238457
0.7547	Intermediate Similarity	NPC474412
0.7547	Intermediate Similarity	NPC237740
0.7526	Intermediate Similarity	NPC83774
0.7524	Intermediate Similarity	NPC57398
0.7512	Intermediate Similarity	NPC472113
0.75	Intermediate Similarity	NPC34837
0.75	Intermediate Similarity	NPC191415
0.7488	Intermediate Similarity	NPC317701
0.7475	Intermediate Similarity	NPC326422
0.7463	Intermediate Similarity	NPC123395
0.7455	Intermediate Similarity	NPC472061
0.7437	Intermediate Similarity	NPC66210
0.7429	Intermediate Similarity	NPC266249
0.7423	Intermediate Similarity	NPC139763
0.7419	Intermediate Similarity	NPC251391
0.7413	Intermediate Similarity	NPC154339
0.7402	Intermediate Similarity	NPC472116
0.7402	Intermediate Similarity	NPC245916
0.7389	Intermediate Similarity	NPC267343
0.7385	Intermediate Similarity	NPC216612
0.7358	Intermediate Similarity	NPC123839
0.735	Intermediate Similarity	NPC62749
0.7327	Intermediate Similarity	NPC324091
0.7315	Intermediate Similarity	NPC469727
0.7311	Intermediate Similarity	NPC152620
0.7309	Intermediate Similarity	NPC260434
0.7304	Intermediate Similarity	NPC247735
0.7304	Intermediate Similarity	NPC472295
0.7304	Intermediate Similarity	NPC269886
0.7304	Intermediate Similarity	NPC81802
0.7304	Intermediate Similarity	NPC178858
0.7304	Intermediate Similarity	NPC472210
0.7302	Intermediate Similarity	NPC477979
0.7295	Intermediate Similarity	NPC103361
0.7286	Intermediate Similarity	NPC132539
0.7286	Intermediate Similarity	NPC102755
0.7277	Intermediate Similarity	NPC196251
0.7277	Intermediate Similarity	NPC207686
0.7277	Intermediate Similarity	NPC63199
0.7277	Intermediate Similarity	NPC53534
0.7277	Intermediate Similarity	NPC111602
0.7277	Intermediate Similarity	NPC102338
0.7269	Intermediate Similarity	NPC36405
0.7258	Intermediate Similarity	NPC123906
0.7257	Intermediate Similarity	NPC477549
0.7255	Intermediate Similarity	NPC272458
0.725	Intermediate Similarity	NPC284559
0.725	Intermediate Similarity	NPC477003
0.7246	Intermediate Similarity	NPC168911
0.7238	Intermediate Similarity	NPC165599
0.7235	Intermediate Similarity	NPC27041
0.7233	Intermediate Similarity	NPC102592
0.7233	Intermediate Similarity	NPC79356
0.7222	Intermediate Similarity	NPC55772
0.722	Intermediate Similarity	NPC304203
0.7212	Intermediate Similarity	NPC474767
0.7206	Intermediate Similarity	NPC476460
0.7204	Intermediate Similarity	NPC105811
0.7204	Intermediate Similarity	NPC88115
0.7198	Intermediate Similarity	NPC141454
0.7198	Intermediate Similarity	NPC473814
0.7198	Intermediate Similarity	NPC78767
0.7196	Intermediate Similarity	NPC470020
0.7194	Intermediate Similarity	NPC252572
0.7189	Intermediate Similarity	NPC467188
0.7186	Intermediate Similarity	NPC15840
0.7186	Intermediate Similarity	NPC471997
0.7186	Intermediate Similarity	NPC469896
0.7182	Intermediate Similarity	NPC60621
0.7181	Intermediate Similarity	NPC70406
0.7177	Intermediate Similarity	NPC312870
0.7177	Intermediate Similarity	NPC254240
0.7177	Intermediate Similarity	NPC199851
0.7177	Intermediate Similarity	NPC128265
0.7177	Intermediate Similarity	NPC294909
0.7171	Intermediate Similarity	NPC47190
0.7167	Intermediate Similarity	NPC91868
0.7167	Intermediate Similarity	NPC63971
0.7164	Intermediate Similarity	NPC207851
0.7163	Intermediate Similarity	NPC67288
0.7163	Intermediate Similarity	NPC212213
0.7156	Intermediate Similarity	NPC472285
0.7136	Intermediate Similarity	NPC323969
0.7136	Intermediate Similarity	NPC12649
0.713	Intermediate Similarity	NPC470018
0.7129	Intermediate Similarity	NPC133003
0.7129	Intermediate Similarity	NPC79062
0.7129	Intermediate Similarity	NPC472107
0.7128	Intermediate Similarity	NPC313889
0.7123	Intermediate Similarity	NPC477043
0.7121	Intermediate Similarity	NPC151635
0.7116	Intermediate Similarity	NPC167860
0.7116	Intermediate Similarity	NPC123976
0.7115	Intermediate Similarity	NPC74153
0.7114	Intermediate Similarity	NPC143533
0.7109	Intermediate Similarity	NPC106757
0.7105	Intermediate Similarity	NPC209362
0.7101	Intermediate Similarity	NPC93390
0.7101	Intermediate Similarity	NPC135950
0.7097	Intermediate Similarity	NPC236668
0.7093	Intermediate Similarity	NPC70155
0.7087	Intermediate Similarity	NPC472292
0.7085	Intermediate Similarity	NPC284775
0.7085	Intermediate Similarity	NPC84827
0.7085	Intermediate Similarity	NPC145885
0.7085	Intermediate Similarity	NPC476818
0.7085	Intermediate Similarity	NPC111275
0.7085	Intermediate Similarity	NPC14113
0.7083	Intermediate Similarity	NPC80681
0.7083	Intermediate Similarity	NPC82370
0.7081	Intermediate Similarity	NPC239954
0.7081	Intermediate Similarity	NPC474916
0.7081	Intermediate Similarity	NPC131887
0.7079	Intermediate Similarity	NPC472119
0.7078	Intermediate Similarity	NPC312645
0.7077	Intermediate Similarity	NPC56233
0.7073	Intermediate Similarity	NPC469489
0.7069	Intermediate Similarity	NPC142385
0.7067	Intermediate Similarity	NPC472293
0.7064	Intermediate Similarity	NPC146976
0.7059	Intermediate Similarity	NPC472099
0.7056	Intermediate Similarity	NPC244741
0.7053	Intermediate Similarity	NPC198673
0.7048	Intermediate Similarity	NPC49547
0.7048	Intermediate Similarity	NPC237414
0.7045	Intermediate Similarity	NPC473310
0.7041	Intermediate Similarity	NPC70949
0.7039	Intermediate Similarity	NPC138370
0.7037	Intermediate Similarity	NPC473878
0.7037	Intermediate Similarity	NPC309845
0.7032	Intermediate Similarity	NPC322064
0.7031	Intermediate Similarity	NPC213914
0.703	Intermediate Similarity	NPC159125
0.7029	Intermediate Similarity	NPC258048
0.7019	Intermediate Similarity	NPC202812
0.7018	Intermediate Similarity	NPC89508
0.701	Intermediate Similarity	NPC235684
0.701	Intermediate Similarity	NPC315555
0.7	Intermediate Similarity	NPC234987
0.7	Intermediate Similarity	NPC470499
0.6995	Remote Similarity	NPC474492
0.6991	Remote Similarity	NPC174758
0.6981	Remote Similarity	NPC232727
0.6978	Remote Similarity	NPC909
0.6978	Remote Similarity	NPC475338
0.6976	Remote Similarity	NPC472323
0.6974	Remote Similarity	NPC265100
0.6974	Remote Similarity	NPC21174
0.6974	Remote Similarity	NPC271797
0.6972	Remote Similarity	NPC471194
0.6972	Remote Similarity	NPC6865
0.6972	Remote Similarity	NPC471193
0.6972	Remote Similarity	NPC153980
0.6971	Remote Similarity	NPC473821
0.697	Remote Similarity	NPC249614
0.6967	Remote Similarity	NPC472297
0.6967	Remote Similarity	NPC472296

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472064 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	224
0.1-0.2	599
0.2-0.3	1076
0.3-0.4	1523
0.4-0.5	2715
0.5-0.6	1934
0.6-0.7	1022
0.7-0.8	68
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
0.743	Intermediate Similarity	NPD3389	Approved
0.743	Intermediate Similarity	NPD3393	Approved
0.743	Intermediate Similarity	NPD3394	Approved
0.7424	Intermediate Similarity	NPD6178	Phase 3
0.7391	Intermediate Similarity	NPD5017	Discontinued
0.7389	Intermediate Similarity	NPD2921	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD6288	Clinical (unspecified phase)
0.7364	Intermediate Similarity	NPD8289	Discontinued
0.7337	Intermediate Similarity	NPD7564	Discontinued
0.7323	Intermediate Similarity	NPD1783	Clinical (unspecified phase)
0.7316	Intermediate Similarity	NPD4558	Phase 2
0.7286	Intermediate Similarity	NPD8114	Approved
0.7286	Intermediate Similarity	NPD3247	Clinical (unspecified phase)
0.7286	Intermediate Similarity	NPD8115	Approved
0.7281	Intermediate Similarity	NPD4429	Discontinued
0.7264	Intermediate Similarity	NPD7666	Phase 3
0.7264	Intermediate Similarity	NPD7665	Phase 2
0.7261	Intermediate Similarity	NPD5483	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD2823	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD7568	Phase 1
0.7235	Intermediate Similarity	NPD2787	Clinical (unspecified phase)
0.721	Intermediate Similarity	NPD5482	Discontinued
0.7204	Intermediate Similarity	NPD3947	Discontinued
0.7204	Intermediate Similarity	NPD5901	Discontinued
0.7198	Intermediate Similarity	NPD5446	Phase 2
0.719	Intermediate Similarity	NPD7187	Phase 2
0.7177	Intermediate Similarity	NPD4500	Approved
0.7177	Intermediate Similarity	NPD4501	Approved
0.7175	Intermediate Similarity	NPD6164	Phase 2
0.7175	Intermediate Similarity	NPD6165	Phase 2
0.7171	Intermediate Similarity	NPD4376	Phase 3
0.717	Intermediate Similarity	NPD7010	Phase 3
0.7169	Intermediate Similarity	NPD7404	Approved
0.7164	Intermediate Similarity	NPD1096	Discontinued
0.7149	Intermediate Similarity	NPD4958	Clinical (unspecified phase)
0.7136	Intermediate Similarity	NPD6242	Discontinued
0.7128	Intermediate Similarity	NPD1292	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD5426	Phase 3
0.7123	Intermediate Similarity	NPD6987	Phase 1
0.7119	Intermediate Similarity	NPD4926	Clinical (unspecified phase)
0.7119	Intermediate Similarity	NPD2311	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD2510	Approved
0.7103	Intermediate Similarity	NPD2509	Approved
0.71	Intermediate Similarity	NPD2481	Approved
0.71	Intermediate Similarity	NPD2479	Phase 3
0.71	Intermediate Similarity	NPD1291	Clinical (unspecified phase)
0.7077	Intermediate Similarity	NPD4643	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD2121	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD4736	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD5088	Discontinued
0.7062	Intermediate Similarity	NPD7727	Phase 2
0.7059	Intermediate Similarity	NPD1996	Discontinued
0.7056	Intermediate Similarity	NPD6838	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD7594	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD6999	Discontinued
0.7048	Intermediate Similarity	NPD7000	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD6578	Clinical (unspecified phase)
0.704	Intermediate Similarity	NPD6173	Approved
0.7037	Intermediate Similarity	NPD4051	Discontinued
0.7023	Intermediate Similarity	NPD7191	Phase 2
0.7021	Intermediate Similarity	NPD1270	Approved
0.7018	Intermediate Similarity	NPD5040	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD3795	Approved
0.7018	Intermediate Similarity	NPD3794	Approved
0.7014	Intermediate Similarity	NPD5497	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD4614	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD5475	Discontinued
0.7	Intermediate Similarity	NPD4987	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD3607	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD7817	Phase 1
0.6974	Remote Similarity	NPD3583	Phase 2
0.6964	Remote Similarity	NPD6752	Phase 1
0.6964	Remote Similarity	NPD6753	Phase 1
0.6963	Remote Similarity	NPD4795	Phase 2
0.696	Remote Similarity	NPD5022	Discontinued
0.696	Remote Similarity	NPD1659	Phase 1
0.6959	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD2336	Approved
0.695	Remote Similarity	NPD749	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD5888	Phase 2
0.6938	Remote Similarity	NPD7024	Clinical (unspecified phase)
0.6938	Remote Similarity	NPD5975	Clinical (unspecified phase)
0.6938	Remote Similarity	NPD4602	Approved
0.6937	Remote Similarity	NPD5199	Approved
0.6937	Remote Similarity	NPD5198	Approved
0.6935	Remote Similarity	NPD750	Phase 2
0.6934	Remote Similarity	NPD1739	Approved
0.6934	Remote Similarity	NPD1740	Approved
0.693	Remote Similarity	NPD7001	Phase 3
0.6927	Remote Similarity	NPD4426	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6771	Discontinued
0.6923	Remote Similarity	NPD5505	Discontinued
0.6912	Remote Similarity	NPD2091	Phase 2
0.6912	Remote Similarity	NPD2096	Phase 2
0.691	Remote Similarity	NPD6790	Phase 1
0.6908	Remote Similarity	NPD4499	Approved
0.6905	Remote Similarity	NPD6226	Phase 3
0.6905	Remote Similarity	NPD4848	Phase 1
0.69	Remote Similarity	NPD482	Approved
0.69	Remote Similarity	NPD4883	Approved
0.6898	Remote Similarity	NPD1506	Discontinued
0.6895	Remote Similarity	NPD6954	Phase 2
0.6887	Remote Similarity	NPD2405	Phase 3
0.6887	Remote Similarity	NPD6661	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD7712	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD7207	Approved
0.6884	Remote Similarity	NPD7208	Approved
0.6884	Remote Similarity	NPD7209	Approved
0.6878	Remote Similarity	NPD5555	Phase 1
0.6875	Remote Similarity	NPD180	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD7731	Approved
0.6872	Remote Similarity	NPD7730	Approved
0.687	Remote Similarity	NPD7950	Approved
0.687	Remote Similarity	NPD7952	Approved
0.687	Remote Similarity	NPD7790	Approved
0.687	Remote Similarity	NPD7791	Approved
0.687	Remote Similarity	NPD7789	Approved
0.687	Remote Similarity	NPD7951	Approved
0.687	Remote Similarity	NPD7953	Approved
0.6869	Remote Similarity	NPD5862	Discovery
0.6866	Remote Similarity	NPD6459	Phase 2
0.6863	Remote Similarity	NPD5728	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD2094	Phase 2
0.6863	Remote Similarity	NPD2092	Phase 2
0.6863	Remote Similarity	NPD2095	Phase 2
0.6858	Remote Similarity	NPD7271	Approved
0.6857	Remote Similarity	NPD5450	Discontinued
0.6854	Remote Similarity	NPD6479	Discontinued
0.6854	Remote Similarity	NPD4601	Approved
0.6854	Remote Similarity	NPD8248	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD4600	Approved
0.6852	Remote Similarity	NPD3967	Approved
0.6852	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD5491	Phase 3
0.6852	Remote Similarity	NPD5489	Phase 1
0.6852	Remote Similarity	NPD2008	Discontinued
0.6849	Remote Similarity	NPD7927	Clinical (unspecified phase)
0.6849	Remote Similarity	NPD6567	Clinical (unspecified phase)
0.6849	Remote Similarity	NPD6152	Phase 1
0.6847	Remote Similarity	NPD3927	Phase 2
0.6845	Remote Similarity	NPD5820	Clinical (unspecified phase)
0.6837	Remote Similarity	NPD4886	Phase 2
0.6835	Remote Similarity	NPD7704	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD2753	Discontinued
0.683	Remote Similarity	NPD3280	Approved
0.6826	Remote Similarity	NPD3960	Clinical (unspecified phase)
0.6825	Remote Similarity	NPD2307	Discontinued
0.6821	Remote Similarity	NPD1630	Approved
0.6818	Remote Similarity	NPD6446	Discontinued
0.6814	Remote Similarity	NPD4011	Clinical (unspecified phase)
0.6814	Remote Similarity	NPD3178	Discontinued
0.6812	Remote Similarity	NPD7824	Approved
0.6808	Remote Similarity	NPD5854	Approved
0.6808	Remote Similarity	NPD7049	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD2412	Clinical (unspecified phase)
0.6798	Remote Similarity	NPD3076	Approved
0.6798	Remote Similarity	NPD3077	Approved
0.6798	Remote Similarity	NPD3078	Approved
0.6798	Remote Similarity	NPD3079	Approved
0.6796	Remote Similarity	NPD3082	Discontinued
0.6791	Remote Similarity	NPD6269	Clinical (unspecified phase)
0.6791	Remote Similarity	NPD6268	Phase 1
0.6784	Remote Similarity	NPD1343	Approved
0.6782	Remote Similarity	NPD3238	Discontinued
0.678	Remote Similarity	NPD7401	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD4862	Clinical (unspecified phase)
0.6771	Remote Similarity	NPD3326	Clinical (unspecified phase)
0.6771	Remote Similarity	NPD7823	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD5473	Discontinued
0.6763	Remote Similarity	NPD3315	Phase 3
0.6761	Remote Similarity	NPD7204	Clinical (unspecified phase)
0.6758	Remote Similarity	NPD3968	Approved
0.6757	Remote Similarity	NPD6481	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD5293	Phase 2
0.6754	Remote Similarity	NPD4703	Approved
0.6754	Remote Similarity	NPD4702	Approved
0.6746	Remote Similarity	NPD5685	Approved
0.6746	Remote Similarity	NPD5686	Approved
0.6746	Remote Similarity	NPD3321	Discontinued
0.6743	Remote Similarity	NPD3410	Approved
0.6743	Remote Similarity	NPD3411	Phase 2
0.6742	Remote Similarity	NPD2411	Approved
0.6741	Remote Similarity	NPD6470	Phase 3
0.6739	Remote Similarity	NPD6969	Phase 2
0.6739	Remote Similarity	NPD6968	Phase 2
0.6734	Remote Similarity	NPD425	Approved
0.6734	Remote Similarity	NPD424	Approved
0.6733	Remote Similarity	NPD5065	Approved
0.6733	Remote Similarity	NPD5322	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD4988	Discontinued
0.6728	Remote Similarity	NPD6323	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD4851	Clinical (unspecified phase)
0.6725	Remote Similarity	NPD4845	Discontinued
0.6717	Remote Similarity	NPD1631	Approved
0.6715	Remote Similarity	NPD6610	Clinical (unspecified phase)
0.6714	Remote Similarity	NPD6180	Clinical (unspecified phase)
0.6713	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.6701	Remote Similarity	NPD2511	Approved
0.6701	Remote Similarity	NPD6454	Clinical (unspecified phase)
0.6698	Remote Similarity	NPD7619	Phase 3

Structure

NPC472064 OpenBabel07101719152D 25 28 0 0 0 0 0 0 0 0999 V2000 1.9036 -3.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6762 -0.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5271 0.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8943 -0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5962 1.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9634 -0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8835 0.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 -2.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1017 0.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4265 -2.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 -2.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8144 0.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 -2.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0376 -2.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 -1.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 -0.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 -0.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0376 -1.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 0.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4265 -1.2515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9036 -0.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9036 -2.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 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 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 15 2 0 0 0 0 12 23 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	57334682
ChEMBL	CHEMBL3335265
ZINC

Physicochemical Properties

Molecular Weight:	331.13
ALogP:	-0.4478
MLogP:	3.11
XLogP:	4.518
# Rotatable Bonds:	6
Polar Surface Area:	64.11
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	25

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