NPASS Natural Product

Natural Product: NPC125495

Natural Product ID:	NPC125495
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C41H42O13
Standard InCHIKey:	QJHLWANOBFZANN-BHVFZGEYSA-N
Standard InCHI:	InChI=1S/C41H42O13/c1-47-32-18-24(8-12-30(32)42)10-14-37(44)52-16-6-7-26-17-28-29(23-53-38(45)15-11-25-9-13-31(43)33(19-25)48-2)40(54-41(28)36(20-26)51-5)27-21-34(49-3)39(46)35(22-27)50-4/h8-15,17-22,29,40,42-43,46H,6-7,16,23H2,1-5H3/b14-10+,15-11+/t29-,40+/m1/s1
Canonical SMILES:	COc1cc(CCCOC(=O)/C=C/c2ccc(c(c2)OC)O)cc2c1O[C@H]([C@@H]2COC(=O)/C=C/c1ccc(c(c1)OC)O)c1cc(OC)c(c(c1)OC)O
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
NPO18913	Hibiscus ficulneus	Species	Malvaceae	Eukaryota				PMID[26026364]

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
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	>	40000	nM	20430633
NPT2	Others	Unspecified		IC50	>	40000	nM	10.1039/C4MD00124A
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	40000	nM	18207399
NPT2170	Cell Line	RKO	Homo sapiens	IC50	>	40000	nM	18809939
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	1900	nM	12088429
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	36100	nM	12088429

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 NPC125495 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	273
0.1-0.2	1092
0.2-0.3	2343
0.3-0.4	5209
0.4-0.5	7454
0.5-0.6	3081
0.6-0.7	3945
0.7-0.8	5999
0.8-0.85	1194
0.85-0.9	266
0.9-0.95	30
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9732	High Similarity	NPC115203
0.9605	High Similarity	NPC470827
0.9542	High Similarity	NPC470828
0.9396	High Similarity	NPC102934
0.9396	High Similarity	NPC252402
0.9371	High Similarity	NPC180768
0.9342	High Similarity	NPC470769
0.9333	High Similarity	NPC475250
0.9172	High Similarity	NPC216916
0.9167	High Similarity	NPC478269
0.9145	High Similarity	NPC477612
0.9133	High Similarity	NPC260397
0.9133	High Similarity	NPC40222
0.9133	High Similarity	NPC268515
0.9114	High Similarity	NPC12326
0.9091	High Similarity	NPC475141
0.9085	High Similarity	NPC324517
0.9085	High Similarity	NPC329343
0.9085	High Similarity	NPC321972
0.9067	High Similarity	NPC274960
0.9067	High Similarity	NPC143120
0.9067	High Similarity	NPC163898
0.9067	High Similarity	NPC473909
0.9067	High Similarity	NPC181615
0.9062	High Similarity	NPC59516
0.9057	High Similarity	NPC45943
0.9051	High Similarity	NPC478267
0.9032	High Similarity	NPC157333
0.9032	High Similarity	NPC268484
0.9032	High Similarity	NPC473736
0.9013	High Similarity	NPC20757
0.9013	High Similarity	NPC227516
0.9013	High Similarity	NPC473408
0.8993	High Similarity	NPC67467
0.8993	High Similarity	NPC131971
0.8968	High Similarity	NPC223720
0.8954	High Similarity	NPC211561
0.8954	High Similarity	NPC470098
0.8954	High Similarity	NPC473266
0.8954	High Similarity	NPC470826
0.8947	High Similarity	NPC327412
0.8947	High Similarity	NPC320970
0.8947	High Similarity	NPC328567
0.8947	High Similarity	NPC320671
0.8924	High Similarity	NPC230531
0.8924	High Similarity	NPC215400
0.8903	High Similarity	NPC120774
0.8903	High Similarity	NPC476434
0.8903	High Similarity	NPC163598
0.8903	High Similarity	NPC264875
0.8889	High Similarity	NPC236166
0.8889	High Similarity	NPC476348
0.8889	High Similarity	NPC187398
0.8882	High Similarity	NPC317053
0.8882	High Similarity	NPC324492
0.8875	High Similarity	NPC476371
0.8875	High Similarity	NPC476372
0.8874	High Similarity	NPC304894
0.8874	High Similarity	NPC15659
0.8859	High Similarity	NPC110699
0.8859	High Similarity	NPC22317
0.8859	High Similarity	NPC106055
0.8854	High Similarity	NPC202104
0.8831	High Similarity	NPC176903
0.8831	High Similarity	NPC30688
0.8824	High Similarity	NPC262911
0.8824	High Similarity	NPC294558
0.8824	High Similarity	NPC70409
0.8824	High Similarity	NPC18185
0.8824	High Similarity	NPC58190
0.8824	High Similarity	NPC236202
0.8824	High Similarity	NPC170103
0.8824	High Similarity	NPC476347
0.8824	High Similarity	NPC108811
0.8824	High Similarity	NPC82917
0.8824	High Similarity	NPC202742
0.8824	High Similarity	NPC204770
0.8824	High Similarity	NPC263940
0.8812	High Similarity	NPC7191
0.8812	High Similarity	NPC149873
0.8808	High Similarity	NPC173203
0.8808	High Similarity	NPC163508
0.8805	High Similarity	NPC241600
0.8805	High Similarity	NPC173726
0.88	High Similarity	NPC263261
0.88	High Similarity	NPC470372
0.88	High Similarity	NPC87725
0.8797	High Similarity	NPC165483
0.8797	High Similarity	NPC11411
0.879	High Similarity	NPC8712
0.8788	High Similarity	NPC98583
0.8782	High Similarity	NPC302610
0.8782	High Similarity	NPC279406
0.8782	High Similarity	NPC478268
0.8782	High Similarity	NPC226809
0.8774	High Similarity	NPC120426
0.8774	High Similarity	NPC294522
0.8774	High Similarity	NPC205727
0.8774	High Similarity	NPC21184
0.8766	High Similarity	NPC281549
0.8766	High Similarity	NPC329836
0.8758	High Similarity	NPC96576
0.875	High Similarity	NPC264706
0.875	High Similarity	NPC93323
0.875	High Similarity	NPC114119
0.875	High Similarity	NPC93433
0.875	High Similarity	NPC45257
0.875	High Similarity	NPC474444
0.875	High Similarity	NPC284881
0.875	High Similarity	NPC280092
0.875	High Similarity	NPC471415
0.875	High Similarity	NPC470097
0.875	High Similarity	NPC476373
0.875	High Similarity	NPC471824
0.875	High Similarity	NPC63879
0.875	High Similarity	NPC12641
0.8733	High Similarity	NPC309124
0.8733	High Similarity	NPC184797
0.8733	High Similarity	NPC266197
0.8733	High Similarity	NPC291101
0.8727	High Similarity	NPC100251
0.8726	High Similarity	NPC224161
0.8726	High Similarity	NPC149735
0.8712	High Similarity	NPC43065
0.8712	High Similarity	NPC9309
0.871	High Similarity	NPC321657
0.871	High Similarity	NPC474393
0.871	High Similarity	NPC476969
0.871	High Similarity	NPC318373
0.871	High Similarity	NPC474347
0.8701	High Similarity	NPC16269
0.8701	High Similarity	NPC21776
0.8696	High Similarity	NPC469889
0.8696	High Similarity	NPC109061
0.8684	High Similarity	NPC85264
0.8684	High Similarity	NPC47633
0.8684	High Similarity	NPC102044
0.8679	High Similarity	NPC228357
0.8675	High Similarity	NPC178054
0.8671	High Similarity	NPC46335
0.8667	High Similarity	NPC476365
0.8667	High Similarity	NPC473739
0.8667	High Similarity	NPC70682
0.8667	High Similarity	NPC260842
0.8667	High Similarity	NPC260741
0.8667	High Similarity	NPC236306
0.8667	High Similarity	NPC232164
0.8662	High Similarity	NPC59692
0.8662	High Similarity	NPC469944
0.8662	High Similarity	NPC134911
0.8662	High Similarity	NPC472612
0.8662	High Similarity	NPC289967
0.8662	High Similarity	NPC226108
0.8662	High Similarity	NPC472611
0.8662	High Similarity	NPC272552
0.8662	High Similarity	NPC44192
0.8662	High Similarity	NPC46283
0.8662	High Similarity	NPC322899
0.8654	High Similarity	NPC470916
0.8654	High Similarity	NPC472709
0.8654	High Similarity	NPC472710
0.8654	High Similarity	NPC24425
0.8642	High Similarity	NPC174311
0.8642	High Similarity	NPC473445
0.8634	High Similarity	NPC53889
0.8627	High Similarity	NPC471763
0.8627	High Similarity	NPC28440
0.8627	High Similarity	NPC171932
0.8627	High Similarity	NPC473108
0.8625	High Similarity	NPC73517
0.8625	High Similarity	NPC147743
0.8625	High Similarity	NPC475592
0.8625	High Similarity	NPC4809
0.8618	High Similarity	NPC204347
0.8618	High Similarity	NPC2613
0.8618	High Similarity	NPC59841
0.8618	High Similarity	NPC475891
0.8618	High Similarity	NPC107161
0.8616	High Similarity	NPC476065
0.8614	High Similarity	NPC65333
0.8609	High Similarity	NPC262189
0.8609	High Similarity	NPC254759
0.8609	High Similarity	NPC472092
0.8609	High Similarity	NPC472090
0.8609	High Similarity	NPC472091
0.8609	High Similarity	NPC160283
0.8608	High Similarity	NPC150442
0.8608	High Similarity	NPC20050
0.8608	High Similarity	NPC306267
0.8608	High Similarity	NPC474656
0.8606	High Similarity	NPC476279
0.86	High Similarity	NPC477938
0.86	High Similarity	NPC474390
0.8599	High Similarity	NPC477379
0.8598	High Similarity	NPC471823
0.8591	High Similarity	NPC125579
0.859	High Similarity	NPC106138
0.8589	High Similarity	NPC291977
0.8581	High Similarity	NPC97937
0.8581	High Similarity	NPC101376

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC125495 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	273
0.1-0.2	852
0.2-0.3	1562
0.3-0.4	2669
0.4-0.5	1957
0.5-0.6	1079
0.6-0.7	596
0.7-0.8	155
0.8-0.85	18
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8447	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8232	Intermediate Similarity	NPD6234	Discontinued
0.8176	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8166	Intermediate Similarity	NPD5844	Phase 1
0.8146	Intermediate Similarity	NPD1613	Approved
0.8146	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8133	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD1653	Approved
0.811	Intermediate Similarity	NPD7768	Phase 2
0.8107	Intermediate Similarity	NPD7228	Approved
0.8067	Intermediate Similarity	NPD3027	Phase 3
0.8037	Intermediate Similarity	NPD37	Approved
0.8024	Intermediate Similarity	NPD7199	Phase 2
0.8	Intermediate Similarity	NPD4967	Phase 2
0.8	Intermediate Similarity	NPD4908	Phase 1
0.8	Intermediate Similarity	NPD4966	Approved
0.8	Intermediate Similarity	NPD4965	Approved
0.8	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD6166	Phase 2
0.7988	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7943	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7941	Intermediate Similarity	NPD7473	Discontinued
0.7933	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7929	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7927	Intermediate Similarity	NPD1934	Approved
0.7917	Intermediate Similarity	NPD8127	Discontinued
0.7895	Intermediate Similarity	NPD3818	Discontinued
0.787	Intermediate Similarity	NPD6232	Discontinued
0.7857	Intermediate Similarity	NPD5494	Approved
0.7844	Intermediate Similarity	NPD7075	Discontinued
0.7834	Intermediate Similarity	NPD7266	Discontinued
0.7831	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7809	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7803	Intermediate Similarity	NPD7074	Phase 3
0.7792	Intermediate Similarity	NPD4060	Phase 1
0.7784	Intermediate Similarity	NPD3882	Suspended
0.7778	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD7819	Suspended
0.7771	Intermediate Similarity	NPD8455	Phase 2
0.7771	Intermediate Similarity	NPD1465	Phase 2
0.7771	Intermediate Similarity	NPD7549	Discontinued
0.7746	Intermediate Similarity	NPD7054	Approved
0.7742	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD5124	Phase 1
0.7725	Intermediate Similarity	NPD3817	Phase 2
0.7714	Intermediate Similarity	NPD6559	Discontinued
0.7701	Intermediate Similarity	NPD7472	Approved
0.7665	Intermediate Similarity	NPD2801	Approved
0.7665	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD7411	Suspended
0.7627	Intermediate Similarity	NPD8312	Approved
0.7627	Intermediate Similarity	NPD8313	Approved
0.7625	Intermediate Similarity	NPD6674	Discontinued
0.7622	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7614	Intermediate Similarity	NPD7240	Approved
0.7602	Intermediate Similarity	NPD6959	Discontinued
0.759	Intermediate Similarity	NPD4380	Phase 2
0.7578	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD7808	Phase 3
0.7558	Intermediate Similarity	NPD7229	Phase 3
0.7546	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD1610	Phase 2
0.7514	Intermediate Similarity	NPD7251	Discontinued
0.75	Intermediate Similarity	NPD6801	Discontinued
0.7469	Intermediate Similarity	NPD3750	Approved
0.7469	Intermediate Similarity	NPD8166	Discontinued
0.7468	Intermediate Similarity	NPD2861	Phase 2
0.7458	Intermediate Similarity	NPD6797	Phase 2
0.7443	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD1511	Approved
0.7436	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7427	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD6190	Approved
0.7421	Intermediate Similarity	NPD7097	Phase 1
0.7417	Intermediate Similarity	NPD422	Phase 1
0.7416	Intermediate Similarity	NPD7685	Pre-registration
0.7412	Intermediate Similarity	NPD5402	Approved
0.7407	Intermediate Similarity	NPD7680	Approved
0.7407	Intermediate Similarity	NPD1652	Phase 2
0.7407	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD6355	Discontinued
0.7394	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD5762	Approved
0.7391	Intermediate Similarity	NPD5763	Approved
0.7372	Intermediate Similarity	NPD4625	Phase 3
0.7349	Intermediate Similarity	NPD1512	Approved
0.7337	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7326	Intermediate Similarity	NPD3749	Approved
0.7325	Intermediate Similarity	NPD6798	Discontinued
0.7325	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD5403	Approved
0.7293	Intermediate Similarity	NPD8053	Approved
0.7293	Intermediate Similarity	NPD8054	Approved
0.7293	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD7446	Clinical (unspecified phase)
0.7287	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD919	Approved
0.7267	Intermediate Similarity	NPD1548	Phase 1
0.7261	Intermediate Similarity	NPD7095	Approved
0.7256	Intermediate Similarity	NPD4628	Phase 3
0.7246	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD3018	Phase 2
0.7243	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD3620	Phase 2
0.7233	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD6799	Approved
0.7222	Intermediate Similarity	NPD2935	Discontinued
0.7208	Intermediate Similarity	NPD4749	Approved
0.7195	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD230	Phase 1
0.7186	Intermediate Similarity	NPD2533	Approved
0.7186	Intermediate Similarity	NPD5401	Approved
0.7186	Intermediate Similarity	NPD2534	Approved
0.7186	Intermediate Similarity	NPD2532	Approved
0.7176	Intermediate Similarity	NPD6599	Discontinued
0.7174	Intermediate Similarity	NPD7906	Approved
0.717	Intermediate Similarity	NPD6233	Phase 2
0.7161	Intermediate Similarity	NPD8651	Approved
0.716	Intermediate Similarity	NPD3748	Approved
0.7152	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD4110	Phase 3
0.7143	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6273	Approved
0.7134	Intermediate Similarity	NPD1549	Phase 2
0.7126	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD4140	Approved
0.712	Intermediate Similarity	NPD8434	Phase 2
0.7119	Intermediate Similarity	NPD3926	Phase 2
0.7118	Intermediate Similarity	NPD7458	Discontinued
0.7115	Intermediate Similarity	NPD2797	Approved
0.7097	Intermediate Similarity	NPD2982	Phase 2
0.7097	Intermediate Similarity	NPD2983	Phase 2
0.709	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD7447	Phase 1
0.7083	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD6002	Phase 3
0.7073	Intermediate Similarity	NPD6005	Phase 3
0.7073	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD6004	Phase 3
0.7073	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD4626	Approved
0.7048	Intermediate Similarity	NPD7466	Approved
0.7048	Intermediate Similarity	NPD7003	Approved
0.7047	Intermediate Similarity	NPD5283	Phase 1
0.7041	Intermediate Similarity	NPD8151	Discontinued
0.7037	Intermediate Similarity	NPD6653	Approved
0.7032	Intermediate Similarity	NPD2981	Phase 2
0.703	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD2424	Discontinued
0.7024	Intermediate Similarity	NPD4357	Discontinued
0.7024	Intermediate Similarity	NPD7213	Phase 3
0.7024	Intermediate Similarity	NPD7212	Phase 2
0.7018	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD3226	Approved
0.7018	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD3496	Discontinued
0.7012	Intermediate Similarity	NPD2796	Approved
0.7012	Intermediate Similarity	NPD6099	Approved
0.7012	Intermediate Similarity	NPD6100	Approved
0.7012	Intermediate Similarity	NPD1551	Phase 2
0.7011	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD1247	Approved
0.7	Intermediate Similarity	NPD3268	Approved
0.7	Intermediate Similarity	NPD3751	Discontinued
0.6993	Remote Similarity	NPD5691	Approved
0.6975	Remote Similarity	NPD4340	Discontinued
0.6975	Remote Similarity	NPD447	Suspended
0.6975	Remote Similarity	NPD5735	Approved
0.697	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD3705	Approved
0.6966	Remote Similarity	NPD3787	Discontinued
0.6964	Remote Similarity	NPD5058	Phase 3
0.6964	Remote Similarity	NPD6666	Approved
0.6964	Remote Similarity	NPD6667	Approved
0.6962	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD8156	Discontinued
0.6957	Remote Similarity	NPD4578	Approved
0.6957	Remote Similarity	NPD7310	Approved
0.6957	Remote Similarity	NPD7311	Approved
0.6957	Remote Similarity	NPD7312	Approved
0.6957	Remote Similarity	NPD7313	Approved
0.6957	Remote Similarity	NPD4577	Approved
0.6951	Remote Similarity	NPD5588	Approved
0.6951	Remote Similarity	NPD1510	Phase 2
0.6951	Remote Similarity	NPD2799	Discontinued
0.6951	Remote Similarity	NPD7033	Discontinued
0.6946	Remote Similarity	NPD6331	Phase 2
0.6946	Remote Similarity	NPD7982	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD3225	Approved
0.6935	Remote Similarity	NPD4663	Approved
0.6935	Remote Similarity	NPD8150	Discontinued

Structure

NPC125495 OpenBabel07101719122D 54 58 0 0 1 0 0 0 0 0999 V2000 8.0021 -7.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 -6.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 3.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2409 -4.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9537 -3.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5499 -5.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9756 -3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 -5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5936 -5.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2628 -4.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0021 -5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8808 -6.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 -5.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9026 -5.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 2.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6666 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 2.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8682 -5.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1898 -7.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -2.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3357 -1.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 3.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 -6.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2335 -6.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 3.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9945 1.8366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -0.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 -4.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -1.9680 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 47 1 0 0 0 0 2 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 5 51 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 26 1 0 0 0 0 8 12 2 0 0 0 0 8 24 1 0 0 0 0 9 13 2 0 0 0 0 9 25 1 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 52 1 0 0 0 0 17 26 2 0 0 0 0 17 28 1 0 0 0 0 18 24 2 0 0 0 0 18 32 1 0 0 0 0 19 25 2 0 0 0 0 19 33 1 0 0 0 0 20 26 1 0 0 0 0 20 36 2 0 0 0 0 21 27 2 0 0 0 0 21 34 1 0 0 0 0 22 27 1 0 0 0 0 22 35 2 0 0 0 0 23 53 1 0 0 0 0 28 29 1 0 0 0 0 28 41 2 0 0 0 0 29 23 1 1 0 0 0 29 40 1 0 0 0 0 30 32 2 0 0 0 0 30 42 1 0 0 0 0 31 33 2 0 0 0 0 31 43 1 0 0 0 0 32 47 1 0 0 0 0 33 48 1 0 0 0 0 34 39 2 0 0 0 0 34 49 1 0 0 0 0 35 39 1 0 0 0 0 35 50 1 0 0 0 0 36 41 1 0 0 0 0 36 51 1 0 0 0 0 37 44 2 0 0 0 0 37 52 1 0 0 0 0 38 45 2 0 0 0 0 38 53 1 0 0 0 0 39 46 1 0 0 0 0 40 27 1 6 0 0 0 40 54 1 0 0 0 0 41 54 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3589245
ZINC

Physicochemical Properties

Molecular Weight:	742.26
ALogP:	-1.8129
MLogP:	4.54
XLogP:	5.169
# Rotatable Bonds:	26
Polar Surface Area:	168.67
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	54

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