NPASS Natural Product

Natural Product: NPC76211

Natural Product ID:	NPC76211
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C21H18O8
Standard InCHIKey:	TXGZCLZZWWAVDP-JAMKAFKBSA-N
Standard InCHI:	InChI=1S/C21H18O8/c1-25-15-8-10(3-4-14(15)22)7-12-17-21(29-19(12)24)6-5-11-13(18(23)26-2)9-27-20(28-17)16(11)21/h3-9,11,16-17,20,22H,1-2H3/b12-7+/t11-,16-,17+,20-,21+/m1/s1
Canonical SMILES:	COC(=O)C1=CO[C@H]2[C@H]3[C@@H]1C=C[C@@]13OC(=O)/C(=C/c3ccc(c(c3)OC)O)/[C@@H]1O2
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
NPO3807	Morinda lucida	Species	Rubiaceae	Eukaryota				PMID[26048790]

Biological Activity

Activity Type	# Activity
IC50	11
Others	10

Activity Type	# Activity
Cell Line	7
Organism	1
Others	13

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ratio IC50	=	5.5		22892213
NPT148	Cell Line	HCT-15	Homo sapiens	IC50	=	16040	nM	21142180
NPT2	Others	Unspecified		Ratio IC50	=	1.06		9599262
NPT2	Others	Unspecified		Ratio IC50	=	0.09		9599262
NPT2	Others	Unspecified		Ratio IC50	=	12.63		9599262
NPT2	Others	Unspecified		Ratio IC50	=	0.17		19006372
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	3870	nM	19006372
NPT1970	Cell Line	THP-1	Homo sapiens	IC50	=	6980	nM	19006372
NPT2	Others	Unspecified		Ratio IC50	=	4.73		19006372
NPT2	Others	Unspecified		Ratio IC50	=	9.54		19006372
NPT15	Cell Line	Jurkat	Homo sapiens	IC50	=	2450	nM	19006372
NPT466	Cell Line	U-937	Homo sapiens	IC50	=	4080	nM	19006372
NPT2	Others	Unspecified		Ratio IC50	=	3.05		24709561
NPT2	Others	Unspecified		Ratio IC50	=	1.93		20923180
NPT2	Others	Unspecified		Ratio IC50	=	3.21		20923180
NPT2	Others	Unspecified		IC50	=	210	nM	PubChem BioAssay data set
NPT114	Cell Line	LoVo	Homo sapiens	IC50	=	110	nM	PubChem BioAssay data set
NPT492	Cell Line	Caco-2	Homo sapiens	IC50	=	1350	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	12110	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	6010	nM	PubChem BioAssay data set
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	1270	nM	PubChem BioAssay data set

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 NPC76211 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	267
0.1-0.2	1005
0.2-0.3	2189
0.3-0.4	4452
0.4-0.5	6790
0.5-0.6	5021
0.6-0.7	4859
0.7-0.8	5636
0.8-0.85	588
0.85-0.9	77
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9416	High Similarity	NPC475663
0.9416	High Similarity	NPC286919
0.9355	High Similarity	NPC469384
0.9182	High Similarity	NPC180586
0.9133	High Similarity	NPC210330
0.8981	High Similarity	NPC478055
0.8954	High Similarity	NPC473428
0.8931	High Similarity	NPC239818
0.8931	High Similarity	NPC218471
0.8882	High Similarity	NPC223185
0.8868	High Similarity	NPC179914
0.8854	High Similarity	NPC136757
0.8846	High Similarity	NPC477699
0.8846	High Similarity	NPC203664
0.882	High Similarity	NPC76687
0.8816	High Similarity	NPC15743
0.8805	High Similarity	NPC226759
0.8797	High Similarity	NPC186316
0.8797	High Similarity	NPC254163
0.879	High Similarity	NPC308555
0.8782	High Similarity	NPC477700
0.8782	High Similarity	NPC32079
0.8726	High Similarity	NPC56184
0.8704	High Similarity	NPC476011
0.8701	High Similarity	NPC119773
0.8701	High Similarity	NPC3982
0.8701	High Similarity	NPC474268
0.8701	High Similarity	NPC475539
0.8701	High Similarity	NPC143246
0.8683	High Similarity	NPC469438
0.8679	High Similarity	NPC38699
0.8671	High Similarity	NPC245615
0.8671	High Similarity	NPC299706
0.8671	High Similarity	NPC44730
0.8671	High Similarity	NPC115466
0.8671	High Similarity	NPC61604
0.8654	High Similarity	NPC174512
0.8654	High Similarity	NPC145569
0.8654	High Similarity	NPC668
0.8654	High Similarity	NPC216223
0.8654	High Similarity	NPC477695
0.8654	High Similarity	NPC293757
0.8654	High Similarity	NPC478242
0.8654	High Similarity	NPC125570
0.8654	High Similarity	NPC474965
0.865	High Similarity	NPC100420
0.8636	High Similarity	NPC475528
0.8625	High Similarity	NPC163635
0.8618	High Similarity	NPC166137
0.8618	High Similarity	NPC51681
0.8618	High Similarity	NPC282291
0.8608	High Similarity	NPC267091
0.8598	High Similarity	NPC475738
0.8581	High Similarity	NPC473867
0.858	High Similarity	NPC44507
0.8571	High Similarity	NPC27159
0.8571	High Similarity	NPC40920
0.8571	High Similarity	NPC223335
0.8562	High Similarity	NPC475484
0.8562	High Similarity	NPC52664
0.8554	High Similarity	NPC21956
0.8553	High Similarity	NPC473236
0.8553	High Similarity	NPC147379
0.8545	High Similarity	NPC130730
0.8545	High Similarity	NPC301910
0.8544	High Similarity	NPC243891
0.8544	High Similarity	NPC164082
0.8543	High Similarity	NPC14022
0.8535	High Similarity	NPC477698
0.8526	High Similarity	NPC221383
0.8526	High Similarity	NPC143892
0.8526	High Similarity	NPC299090
0.8526	High Similarity	NPC24257
0.8526	High Similarity	NPC153620
0.8526	High Similarity	NPC283081
0.8519	High Similarity	NPC469654
0.8509	High Similarity	NPC471405
0.85	High Similarity	NPC477299
0.85	High Similarity	NPC191046
0.85	High Similarity	NPC476364
0.85	High Similarity	NPC327032
0.85	High Similarity	NPC194095
0.8497	Intermediate Similarity	NPC100675
0.8491	Intermediate Similarity	NPC476434
0.8491	Intermediate Similarity	NPC289438
0.8487	Intermediate Similarity	NPC220942
0.8487	Intermediate Similarity	NPC226005
0.8481	Intermediate Similarity	NPC158635
0.8481	Intermediate Similarity	NPC205054
0.8481	Intermediate Similarity	NPC229882
0.848	Intermediate Similarity	NPC188217
0.8476	Intermediate Similarity	NPC41009
0.8471	Intermediate Similarity	NPC98009
0.8471	Intermediate Similarity	NPC1580
0.8466	Intermediate Similarity	NPC474936
0.8462	Intermediate Similarity	NPC98356
0.8457	Intermediate Similarity	NPC472860
0.8452	Intermediate Similarity	NPC63304
0.8452	Intermediate Similarity	NPC178737
0.8447	Intermediate Similarity	NPC131532
0.8447	Intermediate Similarity	NPC10205
0.8442	Intermediate Similarity	NPC31751
0.8442	Intermediate Similarity	NPC253722
0.8442	Intermediate Similarity	NPC253481
0.8428	Intermediate Similarity	NPC474620
0.8424	Intermediate Similarity	NPC173729
0.8424	Intermediate Similarity	NPC134047
0.8424	Intermediate Similarity	NPC223006
0.8424	Intermediate Similarity	NPC272750
0.8421	Intermediate Similarity	NPC308976
0.8421	Intermediate Similarity	NPC166184
0.8411	Intermediate Similarity	NPC470990
0.8405	Intermediate Similarity	NPC472565
0.8402	Intermediate Similarity	NPC105137
0.8402	Intermediate Similarity	NPC316539
0.8397	Intermediate Similarity	NPC258671
0.8397	Intermediate Similarity	NPC53884
0.8397	Intermediate Similarity	NPC477702
0.8395	Intermediate Similarity	NPC11411
0.8395	Intermediate Similarity	NPC228357
0.8393	Intermediate Similarity	NPC212748
0.8391	Intermediate Similarity	NPC475360
0.8385	Intermediate Similarity	NPC287504
0.8385	Intermediate Similarity	NPC25127
0.8375	Intermediate Similarity	NPC95498
0.8375	Intermediate Similarity	NPC246566
0.8375	Intermediate Similarity	NPC36130
0.8375	Intermediate Similarity	NPC134905
0.8375	Intermediate Similarity	NPC478268
0.8366	Intermediate Similarity	NPC193666
0.8366	Intermediate Similarity	NPC88640
0.8366	Intermediate Similarity	NPC123526
0.8365	Intermediate Similarity	NPC227980
0.8365	Intermediate Similarity	NPC12854
0.8364	Intermediate Similarity	NPC206815
0.8364	Intermediate Similarity	NPC144557
0.8355	Intermediate Similarity	NPC470572
0.8355	Intermediate Similarity	NPC157554
0.8355	Intermediate Similarity	NPC90431
0.8355	Intermediate Similarity	NPC471988
0.8354	Intermediate Similarity	NPC268718
0.8354	Intermediate Similarity	NPC203020
0.8354	Intermediate Similarity	NPC476337
0.8354	Intermediate Similarity	NPC91634
0.8354	Intermediate Similarity	NPC239966
0.8354	Intermediate Similarity	NPC150943
0.8354	Intermediate Similarity	NPC472969
0.8353	Intermediate Similarity	NPC469354
0.8344	Intermediate Similarity	NPC30890
0.8344	Intermediate Similarity	NPC212890
0.8344	Intermediate Similarity	NPC193779
0.8344	Intermediate Similarity	NPC104275
0.8344	Intermediate Similarity	NPC133984
0.8344	Intermediate Similarity	NPC4747
0.8343	Intermediate Similarity	NPC235575
0.8333	Intermediate Similarity	NPC110063
0.8333	Intermediate Similarity	NPC84181
0.8333	Intermediate Similarity	NPC475000
0.8333	Intermediate Similarity	NPC304956
0.8333	Intermediate Similarity	NPC469615
0.8333	Intermediate Similarity	NPC46880
0.8323	Intermediate Similarity	NPC140502
0.8323	Intermediate Similarity	NPC157898
0.8323	Intermediate Similarity	NPC137813
0.8323	Intermediate Similarity	NPC310661
0.8323	Intermediate Similarity	NPC104956
0.8323	Intermediate Similarity	NPC105827
0.8323	Intermediate Similarity	NPC296643
0.8323	Intermediate Similarity	NPC327225
0.8323	Intermediate Similarity	NPC67467
0.8314	Intermediate Similarity	NPC93685
0.8314	Intermediate Similarity	NPC108191
0.8313	Intermediate Similarity	NPC116759
0.8313	Intermediate Similarity	NPC14294
0.8313	Intermediate Similarity	NPC109990
0.8313	Intermediate Similarity	NPC269914
0.8313	Intermediate Similarity	NPC475379
0.8313	Intermediate Similarity	NPC469475
0.8313	Intermediate Similarity	NPC469518
0.8313	Intermediate Similarity	NPC478249
0.8304	Intermediate Similarity	NPC469397
0.8304	Intermediate Similarity	NPC263955
0.8304	Intermediate Similarity	NPC23593
0.8301	Intermediate Similarity	NPC281780
0.8293	Intermediate Similarity	NPC289811
0.8293	Intermediate Similarity	NPC160780
0.8291	Intermediate Similarity	NPC473149
0.8289	Intermediate Similarity	NPC142547
0.8289	Intermediate Similarity	NPC135777
0.8282	Intermediate Similarity	NPC150227
0.8282	Intermediate Similarity	NPC475378
0.828	Intermediate Similarity	NPC469683
0.828	Intermediate Similarity	NPC474158
0.8274	Intermediate Similarity	NPC298847
0.8274	Intermediate Similarity	NPC116745
0.8272	Intermediate Similarity	NPC472128
0.8272	Intermediate Similarity	NPC103197
0.8272	Intermediate Similarity	NPC472127
0.8272	Intermediate Similarity	NPC30009
0.8269	Intermediate Similarity	NPC106920

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC76211 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	279
0.1-0.2	743
0.2-0.3	1718
0.3-0.4	2569
0.4-0.5	2034
0.5-0.6	1196
0.6-0.7	519
0.7-0.8	94
0.8-0.85	9
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8405	Intermediate Similarity	NPD6234	Discontinued
0.8383	Intermediate Similarity	NPD3818	Discontinued
0.8314	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8294	Intermediate Similarity	NPD7685	Pre-registration
0.828	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.8171	Intermediate Similarity	NPD4965	Approved
0.8171	Intermediate Similarity	NPD4966	Approved
0.8171	Intermediate Similarity	NPD4967	Phase 2
0.8166	Intermediate Similarity	NPD7228	Approved
0.7988	Intermediate Similarity	NPD37	Approved
0.7931	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7907	Intermediate Similarity	NPD7054	Approved
0.787	Intermediate Similarity	NPD7199	Phase 2
0.7861	Intermediate Similarity	NPD7472	Approved
0.7861	Intermediate Similarity	NPD7074	Phase 3
0.7812	Intermediate Similarity	NPD6190	Approved
0.7791	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD7266	Discontinued
0.7778	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD1653	Approved
0.7738	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7738	Intermediate Similarity	NPD3882	Suspended
0.7714	Intermediate Similarity	NPD6797	Phase 2
0.7692	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.767	Intermediate Similarity	NPD7240	Approved
0.767	Intermediate Similarity	NPD7251	Discontinued
0.7665	Intermediate Similarity	NPD1934	Approved
0.7627	Intermediate Similarity	NPD7808	Phase 3
0.7619	Intermediate Similarity	NPD2801	Approved
0.7582	Intermediate Similarity	NPD7296	Approved
0.758	Intermediate Similarity	NPD230	Phase 1
0.7574	Intermediate Similarity	NPD3817	Phase 2
0.7569	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD4628	Phase 3
0.7515	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD6232	Discontinued
0.7486	Intermediate Similarity	NPD7473	Discontinued
0.7472	Intermediate Similarity	NPD6559	Discontinued
0.7444	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD6166	Phase 2
0.7419	Intermediate Similarity	NPD9494	Approved
0.7407	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7399	Intermediate Similarity	NPD5494	Approved
0.7391	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD7680	Approved
0.7368	Intermediate Similarity	NPD3705	Approved
0.7349	Intermediate Similarity	NPD2532	Approved
0.7349	Intermediate Similarity	NPD2534	Approved
0.7349	Intermediate Similarity	NPD2533	Approved
0.734	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD4380	Phase 2
0.7337	Intermediate Similarity	NPD7028	Phase 2
0.7325	Intermediate Similarity	NPD3027	Phase 3
0.7317	Intermediate Similarity	NPD4110	Phase 3
0.7317	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD1465	Phase 2
0.7303	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7293	Intermediate Similarity	NPD8312	Approved
0.7293	Intermediate Similarity	NPD8313	Approved
0.7289	Intermediate Similarity	NPD1511	Approved
0.7283	Intermediate Similarity	NPD7075	Discontinued
0.7273	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7257	Intermediate Similarity	NPD8127	Discontinued
0.725	Intermediate Similarity	NPD447	Suspended
0.7222	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD7033	Discontinued
0.7212	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD5844	Phase 1
0.7202	Intermediate Similarity	NPD1512	Approved
0.7178	Intermediate Similarity	NPD2935	Discontinued
0.7174	Intermediate Similarity	NPD8434	Phase 2
0.7151	Intermediate Similarity	NPD6801	Discontinued
0.7151	Intermediate Similarity	NPD3751	Discontinued
0.7143	Intermediate Similarity	NPD919	Approved
0.7143	Intermediate Similarity	NPD6355	Discontinued
0.711	Intermediate Similarity	NPD7819	Suspended
0.711	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD8455	Phase 2
0.7108	Intermediate Similarity	NPD8166	Discontinued
0.7097	Intermediate Similarity	NPD1608	Approved
0.7093	Intermediate Similarity	NPD6385	Approved
0.7093	Intermediate Similarity	NPD6386	Approved
0.7083	Intermediate Similarity	NPD6799	Approved
0.7076	Intermediate Similarity	NPD7458	Discontinued
0.7069	Intermediate Similarity	NPD5402	Approved
0.7069	Intermediate Similarity	NPD5353	Approved
0.7063	Intermediate Similarity	NPD3764	Approved
0.7059	Intermediate Similarity	NPD1357	Approved
0.7035	Intermediate Similarity	NPD6599	Discontinued
0.703	Intermediate Similarity	NPD6005	Phase 3
0.703	Intermediate Similarity	NPD6002	Phase 3
0.703	Intermediate Similarity	NPD6004	Phase 3
0.703	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD5647	Approved
0.7022	Intermediate Similarity	NPD3787	Discontinued
0.7012	Intermediate Similarity	NPD1510	Phase 2
0.701	Intermediate Similarity	NPD7435	Discontinued
0.7006	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7930	Approved
0.6994	Remote Similarity	NPD6653	Approved
0.6993	Remote Similarity	NPD9545	Approved
0.6983	Remote Similarity	NPD3926	Phase 2
0.6983	Remote Similarity	NPD5242	Approved
0.6966	Remote Similarity	NPD1247	Approved
0.6957	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD7097	Phase 1
0.6946	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD6674	Discontinued
0.6943	Remote Similarity	NPD6776	Approved
0.6943	Remote Similarity	NPD6782	Approved
0.6943	Remote Similarity	NPD6778	Approved
0.6943	Remote Similarity	NPD6780	Approved
0.6943	Remote Similarity	NPD6777	Approved
0.6943	Remote Similarity	NPD6779	Approved
0.6943	Remote Similarity	NPD6781	Approved
0.6941	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD1933	Approved
0.6927	Remote Similarity	NPD4420	Approved
0.6914	Remote Similarity	NPD6233	Phase 2
0.6909	Remote Similarity	NPD2799	Discontinued
0.6903	Remote Similarity	NPD17	Approved
0.6897	Remote Similarity	NPD7411	Suspended
0.6893	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD3749	Approved
0.6886	Remote Similarity	NPD1549	Phase 2
0.6879	Remote Similarity	NPD3226	Approved
0.6879	Remote Similarity	NPD9269	Phase 2
0.6875	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD1240	Approved
0.6871	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD4060	Phase 1
0.6871	Remote Similarity	NPD943	Approved
0.6871	Remote Similarity	NPD1613	Approved
0.6867	Remote Similarity	NPD228	Approved
0.6867	Remote Similarity	NPD2796	Approved
0.6867	Remote Similarity	NPD2438	Suspended
0.686	Remote Similarity	NPD5403	Approved
0.686	Remote Similarity	NPD920	Approved
0.6855	Remote Similarity	NPD2797	Approved
0.6853	Remote Similarity	NPD7999	Approved
0.6852	Remote Similarity	NPD3268	Approved
0.6852	Remote Similarity	NPD6798	Discontinued
0.6842	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6834	Remote Similarity	NPD8151	Discontinued
0.6833	Remote Similarity	NPD5710	Approved
0.6833	Remote Similarity	NPD5711	Approved
0.6826	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD2344	Approved
0.6826	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD5536	Phase 2
0.6815	Remote Similarity	NPD1091	Approved
0.6813	Remote Similarity	NPD2798	Approved
0.6809	Remote Similarity	NPD8150	Discontinued
0.6805	Remote Similarity	NPD3750	Approved
0.68	Remote Similarity	NPD7874	Approved
0.68	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.679	Remote Similarity	NPD7095	Approved
0.6788	Remote Similarity	NPD1607	Approved
0.6786	Remote Similarity	NPD5005	Approved
0.6786	Remote Similarity	NPD5006	Approved
0.6786	Remote Similarity	NPD2424	Discontinued
0.6782	Remote Similarity	NPD3455	Phase 2
0.6776	Remote Similarity	NPD7799	Discontinued
0.6776	Remote Similarity	NPD5283	Phase 1
0.6768	Remote Similarity	NPD3620	Phase 2
0.6768	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD7783	Phase 2
0.6766	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6758	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6751	Remote Similarity	NPD7698	Approved
0.6751	Remote Similarity	NPD7697	Approved
0.6751	Remote Similarity	NPD7696	Phase 3
0.6748	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD2800	Approved
0.6744	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD5401	Approved
0.6744	Remote Similarity	NPD3146	Approved
0.6742	Remote Similarity	NPD7768	Phase 2
0.674	Remote Similarity	NPD7315	Approved
0.674	Remote Similarity	NPD7229	Phase 3
0.6737	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6728	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD1375	Discontinued
0.6723	Remote Similarity	NPD2977	Approved
0.6723	Remote Similarity	NPD2978	Approved
0.6723	Remote Similarity	NPD5760	Phase 2
0.6723	Remote Similarity	NPD5761	Phase 2
0.6723	Remote Similarity	NPD5563	Clinical (unspecified phase)
0.6717	Remote Similarity	NPD7871	Phase 2
0.6717	Remote Similarity	NPD7870	Phase 2
0.6717	Remote Similarity	NPD8320	Phase 1
0.6717	Remote Similarity	NPD8319	Approved
0.6707	Remote Similarity	NPD651	Clinical (unspecified phase)

Structure

NPC76211 OpenBabel07101719522D 29 33 0 0 1 0 0 0 0 0999 V2000 3.0388 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 -3.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 -3.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 -2.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -1.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8705 -2.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5388 -3.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4089 -1.4805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -3.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3312 -3.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 -3.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -2.3090 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 25 1 0 0 0 0 2 26 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 13 2 0 0 0 0 9 27 1 0 0 0 0 11 5 1 1 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 1 0 0 0 17 21 1 6 0 0 0 17 28 1 0 0 0 0 18 23 2 0 0 0 0 18 26 1 0 0 0 0 19 24 2 0 0 0 0 19 29 1 0 0 0 0 20 27 1 1 0 0 0 20 28 1 0 0 0 0 21 6 1 1 0 0 0 21 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	91820698
ChEMBL	CHEMBL3598080
ZINC

Physicochemical Properties

Molecular Weight:	398.10
ALogP:	-1.0491
MLogP:	2.89
XLogP:	1.372
# Rotatable Bonds:	7
Polar Surface Area:	100.52
# H-Bond Aceptor:	6
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	29

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