NPASS Natural Product

Natural Product: NPC202104

Natural Product ID:	NPC202104
Common Name:	Kobophenol A
IUPAC Name:	5-[(2S,3R,4S,5R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol
Synonyms:
Molecular Formula:	C56H44O13
Standard InCHIKey:	INNCSLAJOWLWJY-DTHXJHJPSA-N
Standard InCHI:	InChI=1S/C56H44O13/c57-34-9-1-27(2-10-34)52-47(31-17-38(61)23-39(62)18-31)44-21-33(22-45(66)56(44)69-52)48-50-43(25-42(65)26-46(50)67-53(48)28-3-11-35(58)12-4-28)51-49(32-19-40(63)24-41(64)20-32)54(29-5-13-36(59)14-6-29)68-55(51)30-7-15-37(60)16-8-30/h1-26,47-49,51-55,57-66H/t47-,48+,49+,51-,52+,53-,54-,55+/m1/s1
Canonical SMILES:	Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cc(O)c3c(c1)[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)c(cc(c2)O)[C@H]1[C@@H](O[C@@H]([C@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O)c1ccc(cc1)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO28914	Caragana sinica	Species	Fabaceae	Eukaryota	PMID[22209460]
NPO17753	Carex kobomugi	Species	Cyperaceae	Eukaryota	TCMID*
NPO20496	Caragana stenophylla	Species	Fabaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
IC50	2
Others	17

Activity Type	# Activity
Cell Line	17
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	108.6	%	17300930
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	105.7	%	17300930
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	91.4	%	17300930
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	78.7	%	17300930
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	109.8	%	17300930
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	88.1	%	17300930
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	66.3	%	17300930
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	85.6	%	17300930
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	103.4	%	17300930
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	103.6	%	17300930
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	96.1	%	17300930
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	99.1	%	17300930
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	98.3	%	17300930
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	128.3	%	17300930
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	119.3	%	17300930
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	102.5	%	17300930
NPT1	Others	Radical scavenging activity		IC50	>	200000	nM	22209460
NPT2	Others	Unspecified		IC50	>	200000	nM	22209460

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 NPC202104 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	418
0.1-0.2	1280
0.2-0.3	2986
0.3-0.4	7348
0.4-0.5	5812
0.5-0.6	2948
0.6-0.7	5750
0.7-0.8	3626
0.8-0.85	550
0.85-0.9	133
0.9-0.95	37
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9797	High Similarity	NPC157333
0.9456	High Similarity	NPC133209
0.9456	High Similarity	NPC6702
0.9456	High Similarity	NPC112819
0.932	High Similarity	NPC149633
0.9272	High Similarity	NPC476391
0.9205	High Similarity	NPC321972
0.9205	High Similarity	NPC329343
0.9205	High Similarity	NPC324517
0.9195	High Similarity	NPC111134
0.9139	High Similarity	NPC477612
0.9139	High Similarity	NPC218801
0.9133	High Similarity	NPC227516
0.9133	High Similarity	NPC20757
0.9128	High Similarity	NPC176804
0.9128	High Similarity	NPC71686
0.9122	High Similarity	NPC304894
0.9122	High Similarity	NPC15659
0.9079	High Similarity	NPC233886
0.9079	High Similarity	NPC105073
0.9079	High Similarity	NPC224528
0.9079	High Similarity	NPC157081
0.9073	High Similarity	NPC470098
0.9073	High Similarity	NPC473266
0.9073	High Similarity	NPC470826
0.9067	High Similarity	NPC328567
0.9067	High Similarity	NPC327412
0.9067	High Similarity	NPC320970
0.9067	High Similarity	NPC320671
0.9054	High Similarity	NPC173203
0.9054	High Similarity	NPC163508
0.902	High Similarity	NPC279406
0.902	High Similarity	NPC226809
0.9007	High Similarity	NPC329836
0.9	High Similarity	NPC260397
0.9	High Similarity	NPC14468
0.9	High Similarity	NPC324492
0.9	High Similarity	NPC317053
0.8961	High Similarity	NPC224161
0.8947	High Similarity	NPC122980
0.8947	High Similarity	NPC321657
0.8947	High Similarity	NPC180605
0.8947	High Similarity	NPC177172
0.8947	High Similarity	NPC476969
0.8947	High Similarity	NPC211561
0.8947	High Similarity	NPC107862
0.8947	High Similarity	NPC318373
0.8947	High Similarity	NPC148516
0.894	High Similarity	NPC108811
0.894	High Similarity	NPC204770
0.894	High Similarity	NPC262297
0.894	High Similarity	NPC170103
0.894	High Similarity	NPC294558
0.894	High Similarity	NPC18185
0.894	High Similarity	NPC82917
0.894	High Similarity	NPC224921
0.894	High Similarity	NPC202742
0.894	High Similarity	NPC58190
0.894	High Similarity	NPC262911
0.894	High Similarity	NPC237546
0.894	High Similarity	NPC263940
0.894	High Similarity	NPC242774
0.894	High Similarity	NPC231712
0.894	High Similarity	NPC70409
0.894	High Similarity	NPC236202
0.8933	High Similarity	NPC181615
0.8903	High Similarity	NPC46335
0.8896	High Similarity	NPC120633
0.8896	High Similarity	NPC473018
0.8874	High Similarity	NPC96576
0.8867	High Similarity	NPC470097
0.8867	High Similarity	NPC114119
0.8867	High Similarity	NPC471415
0.8854	High Similarity	NPC470827
0.8854	High Similarity	NPC125495
0.8851	High Similarity	NPC472090
0.8851	High Similarity	NPC472092
0.8851	High Similarity	NPC472091
0.8797	High Similarity	NPC470828
0.8758	High Similarity	NPC281549
0.875	High Similarity	NPC126291
0.8742	High Similarity	NPC28440
0.8742	High Similarity	NPC473108
0.8742	High Similarity	NPC171932
0.8734	High Similarity	NPC73517
0.8734	High Similarity	NPC4809
0.8734	High Similarity	NPC147743
0.8733	High Similarity	NPC472088
0.8733	High Similarity	NPC472087
0.8725	High Similarity	NPC22317
0.8725	High Similarity	NPC262189
0.8707	High Similarity	NPC125579
0.8707	High Similarity	NPC15109
0.8707	High Similarity	NPC11727
0.8679	High Similarity	NPC205613
0.8679	High Similarity	NPC151474
0.8679	High Similarity	NPC212614
0.8679	High Similarity	NPC86630
0.8679	High Similarity	NPC159526
0.8679	High Similarity	NPC471404
0.8679	High Similarity	NPC106601
0.8675	High Similarity	NPC474104
0.8667	High Similarity	NPC178054
0.8667	High Similarity	NPC87725
0.8667	High Similarity	NPC472089
0.8667	High Similarity	NPC470372
0.8667	High Similarity	NPC263261
0.8662	High Similarity	NPC188578
0.8662	High Similarity	NPC80918
0.8658	High Similarity	NPC55947
0.8654	High Similarity	NPC44192
0.8654	High Similarity	NPC322899
0.8654	High Similarity	NPC226108
0.8654	High Similarity	NPC469944
0.8654	High Similarity	NPC233467
0.8654	High Similarity	NPC272552
0.8654	High Similarity	NPC59692
0.8654	High Similarity	NPC46283
0.8654	High Similarity	NPC160196
0.8654	High Similarity	NPC134911
0.8639	High Similarity	NPC66840
0.8639	High Similarity	NPC256307
0.8625	High Similarity	NPC1253
0.8625	High Similarity	NPC100936
0.8618	High Similarity	NPC280092
0.8618	High Similarity	NPC93323
0.8618	High Similarity	NPC63879
0.8618	High Similarity	NPC12641
0.8618	High Similarity	NPC45257
0.8618	High Similarity	NPC50250
0.8609	High Similarity	NPC183709
0.8609	High Similarity	NPC277784
0.86	High Similarity	NPC309124
0.86	High Similarity	NPC184797
0.86	High Similarity	NPC55793
0.86	High Similarity	NPC291101
0.86	High Similarity	NPC266197
0.8599	High Similarity	NPC20050
0.8599	High Similarity	NPC470769
0.8599	High Similarity	NPC306267
0.8599	High Similarity	NPC115203
0.8591	High Similarity	NPC474390
0.8591	High Similarity	NPC470308
0.8591	High Similarity	NPC470307
0.8571	High Similarity	NPC48880
0.8571	High Similarity	NPC21776
0.8571	High Similarity	NPC16269
0.8562	High Similarity	NPC185231
0.8553	High Similarity	NPC469630
0.8553	High Similarity	NPC47633
0.8553	High Similarity	NPC85264
0.8553	High Similarity	NPC102044
0.8543	High Similarity	NPC100482
0.8543	High Similarity	NPC277331
0.8535	High Similarity	NPC157783
0.8533	High Similarity	NPC232164
0.8533	High Similarity	NPC473739
0.8533	High Similarity	NPC260842
0.8533	High Similarity	NPC70682
0.8533	High Similarity	NPC260741
0.8533	High Similarity	NPC32630
0.8533	High Similarity	NPC236306
0.8523	High Similarity	NPC471522
0.8516	High Similarity	NPC226153
0.8516	High Similarity	NPC473876
0.8516	High Similarity	NPC304048
0.8506	High Similarity	NPC150714
0.8506	High Similarity	NPC233980
0.8506	High Similarity	NPC95652
0.8503	High Similarity	NPC131128
0.8503	High Similarity	NPC474134
0.8497	Intermediate Similarity	NPC475492
0.8487	Intermediate Similarity	NPC475891
0.8487	Intermediate Similarity	NPC204347
0.8487	Intermediate Similarity	NPC2613
0.8487	Intermediate Similarity	NPC59841
0.8487	Intermediate Similarity	NPC107161
0.8477	Intermediate Similarity	NPC160283
0.8477	Intermediate Similarity	NPC61783
0.8477	Intermediate Similarity	NPC174787
0.8477	Intermediate Similarity	NPC182509
0.8477	Intermediate Similarity	NPC20520
0.8477	Intermediate Similarity	NPC213607
0.8477	Intermediate Similarity	NPC254759
0.8471	Intermediate Similarity	NPC2745
0.8471	Intermediate Similarity	NPC302915
0.8467	Intermediate Similarity	NPC477938
0.8456	Intermediate Similarity	NPC24490
0.8456	Intermediate Similarity	NPC99572
0.8456	Intermediate Similarity	NPC141765
0.8456	Intermediate Similarity	NPC165155
0.8456	Intermediate Similarity	NPC34103
0.8456	Intermediate Similarity	NPC126409
0.8456	Intermediate Similarity	NPC313081
0.8452	Intermediate Similarity	NPC474397
0.8452	Intermediate Similarity	NPC153182
0.8452	Intermediate Similarity	NPC101376
0.8452	Intermediate Similarity	NPC174251
0.8442	Intermediate Similarity	NPC180953
0.8442	Intermediate Similarity	NPC469557

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC202104 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	388
0.1-0.2	887
0.2-0.3	1799
0.3-0.4	2804
0.4-0.5	1714
0.5-0.6	987
0.6-0.7	473
0.7-0.8	105
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8133	Intermediate Similarity	NPD1613	Approved
0.8133	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8121	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD6234	Discontinued
0.7988	Intermediate Similarity	NPD7228	Approved
0.7987	Intermediate Similarity	NPD4908	Phase 1
0.7987	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD3027	Phase 3
0.7919	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7798	Intermediate Similarity	NPD7199	Phase 2
0.7771	Intermediate Similarity	NPD4967	Phase 2
0.7771	Intermediate Similarity	NPD4966	Approved
0.7771	Intermediate Similarity	NPD4965	Approved
0.7706	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7635	Intermediate Similarity	NPD1610	Phase 2
0.761	Intermediate Similarity	NPD6674	Discontinued
0.759	Intermediate Similarity	NPD37	Approved
0.7582	Intermediate Similarity	NPD4625	Phase 3
0.7571	Intermediate Similarity	NPD8054	Approved
0.7571	Intermediate Similarity	NPD8053	Approved
0.756	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD6166	Phase 2
0.7558	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7240	Approved
0.7487	Intermediate Similarity	NPD7680	Approved
0.7451	Intermediate Similarity	NPD2861	Phase 2
0.7443	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD4060	Phase 1
0.7436	Intermediate Similarity	NPD3620	Phase 2
0.7429	Intermediate Similarity	NPD5844	Phase 1
0.7396	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7384	Intermediate Similarity	NPD6959	Discontinued
0.7381	Intermediate Similarity	NPD1934	Approved
0.7365	Intermediate Similarity	NPD1548	Phase 1
0.7337	Intermediate Similarity	NPD8455	Phase 2
0.7314	Intermediate Similarity	NPD7473	Discontinued
0.7308	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD7074	Phase 3
0.7284	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD5735	Approved
0.7273	Intermediate Similarity	NPD3818	Discontinued
0.7253	Intermediate Similarity	NPD7906	Approved
0.7251	Intermediate Similarity	NPD7768	Phase 2
0.7251	Intermediate Similarity	NPD3882	Suspended
0.7246	Intermediate Similarity	NPD1653	Approved
0.7241	Intermediate Similarity	NPD6232	Discontinued
0.7238	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD8156	Discontinued
0.7232	Intermediate Similarity	NPD7054	Approved
0.7226	Intermediate Similarity	NPD3018	Phase 2
0.7225	Intermediate Similarity	NPD5494	Approved
0.7222	Intermediate Similarity	NPD8312	Approved
0.7222	Intermediate Similarity	NPD8313	Approved
0.7191	Intermediate Similarity	NPD7472	Approved
0.719	Intermediate Similarity	NPD4749	Approved
0.7182	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD8251	Approved
0.7175	Intermediate Similarity	NPD8099	Discontinued
0.7175	Intermediate Similarity	NPD8252	Approved
0.7169	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD7447	Phase 1
0.7143	Intermediate Similarity	NPD7229	Phase 3
0.7143	Intermediate Similarity	NPD8651	Approved
0.7135	Intermediate Similarity	NPD1465	Phase 2
0.7135	Intermediate Similarity	NPD7819	Suspended
0.7135	Intermediate Similarity	NPD2801	Approved
0.7127	Intermediate Similarity	NPD7312	Approved
0.7127	Intermediate Similarity	NPD7313	Approved
0.7127	Intermediate Similarity	NPD7310	Approved
0.7127	Intermediate Similarity	NPD4577	Approved
0.7127	Intermediate Similarity	NPD4578	Approved
0.7127	Intermediate Similarity	NPD7311	Approved
0.7117	Intermediate Similarity	NPD7037	Approved
0.7108	Intermediate Similarity	NPD7213	Phase 3
0.7108	Intermediate Similarity	NPD7212	Phase 2
0.7104	Intermediate Similarity	NPD4663	Approved
0.7088	Intermediate Similarity	NPD7309	Approved
0.7086	Intermediate Similarity	NPD8127	Discontinued
0.7078	Intermediate Similarity	NPD2982	Phase 2
0.7078	Intermediate Similarity	NPD2983	Phase 2
0.7078	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7072	Intermediate Similarity	NPD7808	Phase 3
0.7062	Intermediate Similarity	NPD27	Approved
0.7062	Intermediate Similarity	NPD2489	Approved
0.7062	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD4380	Phase 2
0.7055	Intermediate Similarity	NPD5763	Approved
0.7055	Intermediate Similarity	NPD5762	Approved
0.7051	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD3051	Approved
0.703	Intermediate Similarity	NPD7466	Approved
0.703	Intermediate Similarity	NPD3892	Phase 2
0.7027	Intermediate Similarity	NPD5283	Phase 1
0.7017	Intermediate Similarity	NPD7251	Discontinued
0.7013	Intermediate Similarity	NPD2981	Phase 2
0.7011	Intermediate Similarity	NPD7075	Discontinued
0.7011	Intermediate Similarity	NPD7831	Phase 2
0.7011	Intermediate Similarity	NPD7833	Phase 2
0.7011	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD1511	Approved
0.7006	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD7041	Phase 2
0.7006	Intermediate Similarity	NPD2970	Approved
0.7006	Intermediate Similarity	NPD2969	Approved
0.6978	Remote Similarity	NPD7549	Discontinued
0.6968	Remote Similarity	NPD5327	Phase 3
0.6964	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD6797	Phase 2
0.6957	Remote Similarity	NPD5124	Phase 1
0.6957	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD3787	Discontinued
0.6948	Remote Similarity	NPD3705	Approved
0.6944	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD5588	Approved
0.6928	Remote Similarity	NPD6331	Phase 2
0.6928	Remote Similarity	NPD8166	Discontinued
0.6928	Remote Similarity	NPD3750	Approved
0.6923	Remote Similarity	NPD6696	Suspended
0.6923	Remote Similarity	NPD1512	Approved
0.6923	Remote Similarity	NPD6559	Discontinued
0.6914	Remote Similarity	NPD6353	Approved
0.6914	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD3817	Phase 2
0.6897	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD228	Approved
0.689	Remote Similarity	NPD6099	Approved
0.689	Remote Similarity	NPD6100	Approved
0.6885	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD7097	Phase 1
0.6864	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD6355	Discontinued
0.6848	Remote Similarity	NPD7266	Discontinued
0.6846	Remote Similarity	NPD7843	Approved
0.6839	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD7157	Approved
0.6821	Remote Similarity	NPD7411	Suspended
0.6818	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD3749	Approved
0.681	Remote Similarity	NPD4097	Suspended
0.6802	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD4005	Discontinued
0.68	Remote Similarity	NPD2563	Approved
0.68	Remote Similarity	NPD2560	Approved
0.6793	Remote Similarity	NPD8453	Clinical (unspecified phase)
0.679	Remote Similarity	NPD1558	Phase 1
0.679	Remote Similarity	NPD4140	Approved
0.6786	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.677	Remote Similarity	NPD6798	Discontinued
0.6768	Remote Similarity	NPD4538	Approved
0.6768	Remote Similarity	NPD4536	Approved
0.6768	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.676	Remote Similarity	NPD6071	Discontinued
0.6757	Remote Similarity	NPD3022	Approved
0.6757	Remote Similarity	NPD3021	Approved
0.6752	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD3657	Discovery
0.6747	Remote Similarity	NPD3540	Phase 1
0.6747	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD5058	Phase 3
0.6731	Remote Similarity	NPD1091	Approved
0.673	Remote Similarity	NPD6584	Phase 3
0.6727	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD5960	Phase 3
0.6726	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6725	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.671	Remote Similarity	NPD6516	Phase 2
0.671	Remote Similarity	NPD5846	Approved
0.6708	Remote Similarity	NPD7095	Approved
0.6707	Remote Similarity	NPD2157	Approved
0.6707	Remote Similarity	NPD1549	Phase 2
0.6706	Remote Similarity	NPD7390	Discontinued
0.6703	Remote Similarity	NPD3751	Discontinued
0.6687	Remote Similarity	NPD3539	Phase 1
0.6686	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD2677	Approved
0.6686	Remote Similarity	NPD6801	Discontinued
0.6684	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6812	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7119	Phase 2
0.6667	Remote Similarity	NPD3094	Phase 2
0.6667	Remote Similarity	NPD4675	Approved
0.6667	Remote Similarity	NPD4678	Approved
0.6647	Remote Similarity	NPD7124	Phase 2

Structure

CID202104 OpenBabel06191715592D 69 79 0 0 1 0 0 0 0 0999 V2000 -2.6389 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 -5.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 -3.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8761 0.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2599 -0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 -3.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 -1.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3728 0.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 2.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 -5.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 -3.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8403 0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 -1.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 -3.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6347 -1.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 -3.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6755 -1.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -2.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4899 -3.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 -2.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 -3.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 -5.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6998 0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -4.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2778 -0.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 -2.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 -2.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -2.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 -2.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1675 1.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 -4.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4386 1.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 -2.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6347 -3.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4899 -2.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0861 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6147 -1.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 -4.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 -3.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 -1.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4597 -1.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 -4.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0691 -1.1874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4092 -3.6727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0025 -1.9162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3484 -3.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 -2.4966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9659 -0.2053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8288 -4.4716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6973 -0.9770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4047 -1.9162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4937 -0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9013 2.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1212 -4.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 2.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 -3.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6347 -4.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3451 -1.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2914 -4.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3485 -1.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9140 -5.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 -0.3267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 -5.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7098 -0.9770 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 9 1 0 0 0 0 1 27 2 0 0 0 0 2 10 2 0 0 0 0 2 27 1 0 0 0 0 3 11 1 0 0 0 0 3 28 2 0 0 0 0 4 12 2 0 0 0 0 4 28 1 0 0 0 0 5 13 1 0 0 0 0 5 29 2 0 0 0 0 6 14 2 0 0 0 0 6 29 1 0 0 0 0 7 15 1 0 0 0 0 7 30 2 0 0 0 0 8 16 2 0 0 0 0 8 30 1 0 0 0 0 9 34 2 0 0 0 0 10 34 1 0 0 0 0 11 35 2 0 0 0 0 12 35 1 0 0 0 0 13 36 2 0 0 0 0 14 36 1 0 0 0 0 15 37 2 0 0 0 0 16 37 1 0 0 0 0 17 31 2 0 0 0 0 17 38 1 0 0 0 0 18 31 1 0 0 0 0 18 39 2 0 0 0 0 19 32 2 0 0 0 0 19 40 1 0 0 0 0 20 32 1 0 0 0 0 20 41 2 0 0 0 0 21 33 2 0 0 0 0 21 44 1 0 0 0 0 22 33 1 0 0 0 0 22 45 2 0 0 0 0 23 38 2 0 0 0 0 23 39 1 0 0 0 0 24 40 2 0 0 0 0 24 41 1 0 0 0 0 25 42 2 0 0 0 0 25 43 1 0 0 0 0 26 42 1 0 0 0 0 26 46 2 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 41 64 1 0 0 0 0 42 65 1 0 0 0 0 43 50 2 0 0 0 0 44 47 1 0 0 0 0 44 56 2 0 0 0 0 45 56 1 0 0 0 0 45 66 1 0 0 0 0 46 50 1 0 0 0 0 46 67 1 0 0 0 0 47 31 1 1 0 0 0 47 52 1 0 0 0 0 48 33 1 1 0 0 0 48 50 1 0 0 0 0 48 53 1 0 0 0 0 49 32 1 1 0 0 0 49 51 1 0 0 0 0 49 54 1 0 0 0 0 51 43 1 1 0 0 0 51 55 1 0 0 0 0 52 27 1 6 0 0 0 52 69 1 0 0 0 0 53 28 1 6 0 0 0 53 67 1 0 0 0 0 54 29 1 6 0 0 0 54 68 1 0 0 0 0 55 30 1 6 0 0 0 55 68 1 0 0 0 0 56 69 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44427222
ChEMBL	CHEMBL397488
ZINC

Physicochemical Properties

Molecular Weight:	924.28
ALogP:	-5.5973
MLogP:	6.19
XLogP:	7.526
# Rotatable Bonds:	18
Polar Surface Area:	229.99
# H-Bond Aceptor:	1
# H-Bond Donor:	10
# Rings:	11
# Heavy Atoms:	69

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