NPASS Natural Product

Natural Product: NPC224165

Natural Product ID:	NPC224165
Common Name:	Byakangelicin
IUPAC Name:	9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
Synonyms:	Byakangelicin; Byakangelicine
Molecular Formula:	C17H18O7
Standard InCHIKey:	PKRPFNXROFUNDE-LLVKDONJSA-N
Standard InCHI:	InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1
Canonical SMILES:	COc1c2ccoc2c(c2c1ccc(=O)o2)OC[C@H](C(O)(C)C)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO24758.2	Angelica dahurica	Under-species	NA	NA	Root	PMID[9157191]
NPO24301.1	Buxus microphylla var. sinica	Varieties	Buxaceae	Eukaryota		HerDing*
NPO24758	Angelica dahurica	Species	Apiaceae	Eukaryota		TCMSP*
NPO24758	Angelica dahurica	Species	Apiaceae	Eukaryota		TM-MC*
NPO8874	Glehnia littoralis	Species	Apiaceae	Eukaryota		TM-MC*
NPO24301.1	Buxus microphylla var. sinica	Varieties	Buxaceae	Eukaryota		TCMID*

Biological Activity

Activity Type	# Activity
IC50	1
Ki	2
Others	2
Potency	8

Activity Type	# Activity
Individual Protein	10
Organism	2
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	105.4	%	9157191
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	57	%	9157191
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	Potency	=	562.3	nM	PubChem BioAssay data set
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		89125.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		23109.3	nM	PubChem BioAssay data set
NPT740	Individual Protein	Beta-secretase 1	Homo sapiens	IC50	=	219700	nM	22222157
NPT740	Individual Protein	Beta-secretase 1	Homo sapiens	Ki	=	55000	nM	22222157
NPT740	Individual Protein	Beta-secretase 1	Homo sapiens	Ki	=	6200	nM	22222157
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Potency		18356.4	nM	PubChem BioAssay data set
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency		11220.2	nM	PubChem BioAssay data set
NPT446	Individual Protein	Rap guanine nucleotide exchange factor 3	Homo sapiens	Potency		125892.5	nM	PubChem BioAssay data set
NPT105	Individual Protein	Muscleblind-like protein 1	Homo sapiens	Potency		17782.8	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 NPC224165 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	299
0.1-0.2	1264
0.2-0.3	2670
0.3-0.4	6201
0.4-0.5	6789
0.5-0.6	3245
0.6-0.7	4011
0.7-0.8	4634
0.8-0.85	1591
0.85-0.9	158
0.9-0.95	19
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9877	High Similarity	NPC53917
0.9817	High Similarity	NPC107244
0.9693	High Similarity	NPC51404
0.9573	High Similarity	NPC144288
0.9509	High Similarity	NPC155264
0.9509	High Similarity	NPC210460
0.9509	High Similarity	NPC67450
0.9509	High Similarity	NPC193881
0.9458	High Similarity	NPC233956
0.9455	High Similarity	NPC281835
0.9444	High Similarity	NPC234536
0.9444	High Similarity	NPC78612
0.9387	High Similarity	NPC179464
0.9321	High Similarity	NPC95472
0.9321	High Similarity	NPC239270
0.9321	High Similarity	NPC303210
0.9264	High Similarity	NPC14822
0.9264	High Similarity	NPC216092
0.9212	High Similarity	NPC179015
0.9212	High Similarity	NPC173149
0.9202	High Similarity	NPC49009
0.9202	High Similarity	NPC243509
0.9191	High Similarity	NPC73703
0.9141	High Similarity	NPC33320
0.9085	High Similarity	NPC169
0.9036	High Similarity	NPC15819
0.903	High Similarity	NPC264293
0.8963	High Similarity	NPC269495
0.8876	High Similarity	NPC247973
0.8869	High Similarity	NPC45449
0.8869	High Similarity	NPC36320
0.8841	High Similarity	NPC250769
0.8841	High Similarity	NPC278010
0.8841	High Similarity	NPC295608
0.883	High Similarity	NPC121333
0.8824	High Similarity	NPC242395
0.8824	High Similarity	NPC152477
0.881	High Similarity	NPC65846
0.8786	High Similarity	NPC164384
0.8779	High Similarity	NPC72455
0.8779	High Similarity	NPC310794
0.8765	High Similarity	NPC8965
0.8765	High Similarity	NPC158761
0.8757	High Similarity	NPC470457
0.875	High Similarity	NPC272722
0.875	High Similarity	NPC81679
0.875	High Similarity	NPC238995
0.8736	High Similarity	NPC67302
0.8712	High Similarity	NPC191104
0.8706	High Similarity	NPC173292
0.8706	High Similarity	NPC323137
0.8698	High Similarity	NPC39305
0.8698	High Similarity	NPC263092
0.8698	High Similarity	NPC472582
0.8698	High Similarity	NPC1755
0.8698	High Similarity	NPC470459
0.8698	High Similarity	NPC1706
0.8698	High Similarity	NPC124038
0.8698	High Similarity	NPC59295
0.8686	High Similarity	NPC104682
0.8683	High Similarity	NPC195832
0.8678	High Similarity	NPC8127
0.8678	High Similarity	NPC325176
0.8678	High Similarity	NPC156635
0.8678	High Similarity	NPC49667
0.8675	High Similarity	NPC303255
0.8675	High Similarity	NPC19860
0.8671	High Similarity	NPC37606
0.8671	High Similarity	NPC261471
0.8671	High Similarity	NPC65885
0.8667	High Similarity	NPC186507
0.8667	High Similarity	NPC131725
0.8663	High Similarity	NPC472276
0.8663	High Similarity	NPC131866
0.8663	High Similarity	NPC74559
0.8659	High Similarity	NPC98028
0.8655	High Similarity	NPC186392
0.8655	High Similarity	NPC470456
0.8655	High Similarity	NPC241820
0.865	High Similarity	NPC88445
0.8647	High Similarity	NPC50960
0.8647	High Similarity	NPC329215
0.8647	High Similarity	NPC204088
0.8647	High Similarity	NPC259007
0.8642	High Similarity	NPC304443
0.8642	High Similarity	NPC74539
0.8639	High Similarity	NPC312056
0.8639	High Similarity	NPC84515
0.8639	High Similarity	NPC261470
0.8636	High Similarity	NPC97523
0.8631	High Similarity	NPC246478
0.8631	High Similarity	NPC328102
0.8631	High Similarity	NPC476980
0.8629	High Similarity	NPC98546
0.8629	High Similarity	NPC297807
0.8623	High Similarity	NPC78071
0.8623	High Similarity	NPC476981
0.8623	High Similarity	NPC270044
0.8623	High Similarity	NPC19097
0.8621	High Similarity	NPC287243
0.8621	High Similarity	NPC289244
0.8614	High Similarity	NPC276059
0.8614	High Similarity	NPC34725
0.8614	High Similarity	NPC122623
0.8614	High Similarity	NPC241774
0.8611	High Similarity	NPC60848
0.8606	High Similarity	NPC60211
0.8605	High Similarity	NPC177480
0.8605	High Similarity	NPC280493
0.8598	High Similarity	NPC155882
0.8596	High Similarity	NPC128293
0.8596	High Similarity	NPC119589
0.8596	High Similarity	NPC470462
0.8596	High Similarity	NPC113093
0.8596	High Similarity	NPC277480
0.8588	High Similarity	NPC472625
0.8588	High Similarity	NPC234004
0.858	High Similarity	NPC349525
0.858	High Similarity	NPC74854
0.858	High Similarity	NPC308992
0.858	High Similarity	NPC45124
0.858	High Similarity	NPC30655
0.858	High Similarity	NPC188486
0.8571	High Similarity	NPC250076
0.8571	High Similarity	NPC16935
0.8571	High Similarity	NPC152904
0.8571	High Similarity	NPC193842
0.8571	High Similarity	NPC196879
0.8571	High Similarity	NPC187792
0.8563	High Similarity	NPC82217
0.8563	High Similarity	NPC216842
0.8563	High Similarity	NPC476640
0.8563	High Similarity	NPC257277
0.8563	High Similarity	NPC62640
0.8563	High Similarity	NPC277510
0.8563	High Similarity	NPC45131
0.8555	High Similarity	NPC218533
0.8555	High Similarity	NPC78830
0.8555	High Similarity	NPC28042
0.8555	High Similarity	NPC476641
0.8555	High Similarity	NPC190351
0.8554	High Similarity	NPC128961
0.8547	High Similarity	NPC150131
0.8538	High Similarity	NPC38914
0.8538	High Similarity	NPC300053
0.8538	High Similarity	NPC108433
0.8538	High Similarity	NPC37183
0.8538	High Similarity	NPC234052
0.8538	High Similarity	NPC291110
0.8529	High Similarity	NPC193998
0.8529	High Similarity	NPC8300
0.8529	High Similarity	NPC18284
0.8529	High Similarity	NPC471745
0.8529	High Similarity	NPC472448
0.8529	High Similarity	NPC472635
0.8529	High Similarity	NPC219861
0.8529	High Similarity	NPC83922
0.8529	High Similarity	NPC273021
0.8523	High Similarity	NPC246877
0.8523	High Similarity	NPC168584
0.8521	High Similarity	NPC472624
0.8521	High Similarity	NPC304839
0.8521	High Similarity	NPC263449
0.8521	High Similarity	NPC282009
0.8521	High Similarity	NPC220582
0.8521	High Similarity	NPC475784
0.8521	High Similarity	NPC287328
0.8514	High Similarity	NPC264735
0.8512	High Similarity	NPC110070
0.8512	High Similarity	NPC101830
0.8512	High Similarity	NPC203891
0.8512	High Similarity	NPC470402
0.8506	High Similarity	NPC54098
0.8506	High Similarity	NPC247964
0.8506	High Similarity	NPC475669
0.8506	High Similarity	NPC472584
0.8506	High Similarity	NPC157522
0.8506	High Similarity	NPC307286
0.8506	High Similarity	NPC230619
0.8506	High Similarity	NPC475964
0.8503	High Similarity	NPC471746
0.8503	High Similarity	NPC189960
0.8503	High Similarity	NPC279218
0.8503	High Similarity	NPC108937
0.8503	High Similarity	NPC32557
0.8497	Intermediate Similarity	NPC288813
0.8497	Intermediate Similarity	NPC326877
0.8497	Intermediate Similarity	NPC211309
0.8497	Intermediate Similarity	NPC165456
0.8497	Intermediate Similarity	NPC247136
0.8494	Intermediate Similarity	NPC134677
0.8494	Intermediate Similarity	NPC166201
0.8488	Intermediate Similarity	NPC472452
0.8488	Intermediate Similarity	NPC170245
0.8488	Intermediate Similarity	NPC207575
0.8488	Intermediate Similarity	NPC472895
0.8488	Intermediate Similarity	NPC13481
0.8483	Intermediate Similarity	NPC228209
0.8483	Intermediate Similarity	NPC8927
0.848	Intermediate Similarity	NPC133065

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC224165 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	305
0.1-0.2	872
0.2-0.3	1934
0.3-0.4	2606
0.4-0.5	1942
0.5-0.6	976
0.6-0.7	375
0.7-0.8	124
0.8-0.85	22
0.85-0.9	3
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9141	High Similarity	NPD919	Approved
0.903	High Similarity	NPD1247	Approved
0.8642	High Similarity	NPD920	Approved
0.8614	High Similarity	NPD3817	Phase 2
0.8563	High Similarity	NPD3882	Suspended
0.8494	Intermediate Similarity	NPD6801	Discontinued
0.8443	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8412	Intermediate Similarity	NPD5494	Approved
0.8409	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8405	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD3818	Discontinued
0.8333	Intermediate Similarity	NPD2801	Approved
0.8294	Intermediate Similarity	NPD7075	Discontinued
0.8286	Intermediate Similarity	NPD5844	Phase 1
0.8284	Intermediate Similarity	NPD5402	Approved
0.8282	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.8249	Intermediate Similarity	NPD6559	Discontinued
0.8232	Intermediate Similarity	NPD6799	Approved
0.8225	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8166	Intermediate Similarity	NPD1934	Approved
0.8114	Intermediate Similarity	NPD6166	Phase 2
0.8114	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8114	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8098	Intermediate Similarity	NPD1243	Approved
0.8057	Intermediate Similarity	NPD3926	Phase 2
0.8047	Intermediate Similarity	NPD6599	Discontinued
0.8	Intermediate Similarity	NPD7808	Phase 3
0.7989	Intermediate Similarity	NPD6797	Phase 2
0.7964	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7944	Intermediate Similarity	NPD7251	Discontinued
0.7941	Intermediate Similarity	NPD4380	Phase 2
0.7923	Intermediate Similarity	NPD8434	Phase 2
0.7919	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7917	Intermediate Similarity	NPD1512	Approved
0.7907	Intermediate Similarity	NPD7819	Suspended
0.7898	Intermediate Similarity	NPD6232	Discontinued
0.7877	Intermediate Similarity	NPD7054	Approved
0.7877	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD5403	Approved
0.7865	Intermediate Similarity	NPD7473	Discontinued
0.7857	Intermediate Similarity	NPD5401	Approved
0.7833	Intermediate Similarity	NPD7074	Phase 3
0.7833	Intermediate Similarity	NPD7472	Approved
0.7798	Intermediate Similarity	NPD1511	Approved
0.779	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD3749	Approved
0.7771	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7701	Intermediate Similarity	NPD1465	Phase 2
0.7697	Intermediate Similarity	NPD2796	Approved
0.7688	Intermediate Similarity	NPD7411	Suspended
0.766	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD2534	Approved
0.7647	Intermediate Similarity	NPD2533	Approved
0.7647	Intermediate Similarity	NPD2532	Approved
0.759	Intermediate Similarity	NPD2935	Discontinued
0.7561	Intermediate Similarity	NPD447	Suspended
0.7558	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7556	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7553	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7544	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7527	Intermediate Similarity	NPD3751	Discontinued
0.75	Intermediate Similarity	NPD1549	Phase 2
0.75	Intermediate Similarity	NPD3787	Discontinued
0.7487	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD6190	Approved
0.7456	Intermediate Similarity	NPD2800	Approved
0.7444	Intermediate Similarity	NPD6959	Discontinued
0.7444	Intermediate Similarity	NPD7199	Phase 2
0.744	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD1510	Phase 2
0.7418	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7416	Intermediate Similarity	NPD7768	Phase 2
0.7414	Intermediate Similarity	NPD1653	Approved
0.7412	Intermediate Similarity	NPD4628	Phase 3
0.7396	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD1551	Phase 2
0.736	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD230	Phase 1
0.7345	Intermediate Similarity	NPD37	Approved
0.7337	Intermediate Similarity	NPD2163	Approved
0.7333	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD2799	Discontinued
0.732	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7318	Intermediate Similarity	NPD4966	Approved
0.7318	Intermediate Similarity	NPD4965	Approved
0.7318	Intermediate Similarity	NPD4967	Phase 2
0.731	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD7286	Phase 2
0.7289	Intermediate Similarity	NPD1240	Approved
0.7273	Intermediate Similarity	NPD3226	Approved
0.7273	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7435	Discontinued
0.7273	Intermediate Similarity	NPD2313	Discontinued
0.7238	Intermediate Similarity	NPD6234	Discontinued
0.7235	Intermediate Similarity	NPD2344	Approved
0.7228	Intermediate Similarity	NPD2403	Approved
0.7219	Intermediate Similarity	NPD5953	Discontinued
0.7209	Intermediate Similarity	NPD3750	Approved
0.7202	Intermediate Similarity	NPD1607	Approved
0.7186	Intermediate Similarity	NPD943	Approved
0.7184	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7173	Intermediate Similarity	NPD8150	Discontinued
0.7151	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6355	Discontinued
0.7135	Intermediate Similarity	NPD2346	Discontinued
0.7126	Intermediate Similarity	NPD6233	Phase 2
0.7121	Intermediate Similarity	NPD6778	Approved
0.7121	Intermediate Similarity	NPD6780	Approved
0.7121	Intermediate Similarity	NPD6776	Approved
0.7121	Intermediate Similarity	NPD6782	Approved
0.7121	Intermediate Similarity	NPD6781	Approved
0.7121	Intermediate Similarity	NPD6777	Approved
0.7121	Intermediate Similarity	NPD6779	Approved
0.712	Intermediate Similarity	NPD5710	Approved
0.712	Intermediate Similarity	NPD7229	Phase 3
0.712	Intermediate Similarity	NPD5711	Approved
0.7118	Intermediate Similarity	NPD7033	Discontinued
0.7118	Intermediate Similarity	NPD3748	Approved
0.709	Intermediate Similarity	NPD6764	Approved
0.709	Intermediate Similarity	NPD6765	Approved
0.709	Intermediate Similarity	NPD7685	Pre-registration
0.7081	Intermediate Similarity	NPD5242	Approved
0.7072	Intermediate Similarity	NPD5353	Approved
0.7069	Intermediate Similarity	NPD2309	Approved
0.7066	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD6798	Discontinued
0.7059	Intermediate Similarity	NPD7228	Approved
0.7059	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD7874	Approved
0.7053	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD6832	Phase 2
0.7048	Intermediate Similarity	NPD7907	Approved
0.7041	Intermediate Similarity	NPD1933	Approved
0.7041	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD5124	Phase 1
0.7041	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD1471	Phase 3
0.7033	Intermediate Similarity	NPD4111	Phase 1
0.7033	Intermediate Similarity	NPD4665	Approved
0.7024	Intermediate Similarity	NPD7783	Phase 2
0.7024	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7017	Intermediate Similarity	NPD5760	Phase 2
0.7017	Intermediate Similarity	NPD5761	Phase 2
0.7016	Intermediate Similarity	NPD8313	Approved
0.7016	Intermediate Similarity	NPD8312	Approved
0.7006	Intermediate Similarity	NPD5049	Phase 3
0.7006	Intermediate Similarity	NPD3027	Phase 3
0.6994	Remote Similarity	NPD2424	Discontinued
0.6988	Remote Similarity	NPD9494	Approved
0.6982	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD1613	Approved
0.6973	Remote Similarity	NPD8127	Discontinued
0.6971	Remote Similarity	NPD3887	Approved
0.6971	Remote Similarity	NPD2354	Approved
0.6954	Remote Similarity	NPD1652	Phase 2
0.6952	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.695	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD6784	Approved
0.6943	Remote Similarity	NPD6785	Approved
0.6938	Remote Similarity	NPD8404	Phase 2
0.6935	Remote Similarity	NPD6808	Phase 2
0.6931	Remote Similarity	NPD7697	Approved
0.6931	Remote Similarity	NPD7698	Approved
0.6931	Remote Similarity	NPD7696	Phase 3
0.6927	Remote Similarity	NPD8151	Discontinued
0.6923	Remote Similarity	NPD4287	Approved
0.6914	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6911	Remote Similarity	NPD7240	Approved
0.6906	Remote Similarity	NPD6385	Approved
0.6906	Remote Similarity	NPD6386	Approved
0.6901	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD6651	Approved
0.6897	Remote Similarity	NPD7870	Phase 2
0.6897	Remote Similarity	NPD7871	Phase 2
0.689	Remote Similarity	NPD9717	Approved
0.6889	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD4060	Phase 1
0.6881	Remote Similarity	NPD3057	Approved
0.6878	Remote Similarity	NPD7701	Phase 2
0.6875	Remote Similarity	NPD7549	Discontinued
0.6869	Remote Similarity	NPD6534	Approved
0.6869	Remote Similarity	NPD6535	Approved
0.6868	Remote Similarity	NPD6844	Discontinued
0.6867	Remote Similarity	NPD1203	Approved
0.6866	Remote Similarity	NPD4107	Approved
0.6862	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD4482	Phase 3
0.6831	Remote Similarity	NPD8455	Phase 2
0.6829	Remote Similarity	NPD7584	Approved
0.6821	Remote Similarity	NPD4308	Phase 3
0.6816	Remote Similarity	NPD6273	Approved
0.6813	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD1729	Discontinued
0.6798	Remote Similarity	NPD2972	Approved
0.6798	Remote Similarity	NPD3533	Approved

Structure

CID224165 OpenBabel06191716022D 24 26 0 0 1 0 0 0 0 0999 V2000 -0.5000 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 17 1 0 0 0 0 2 17 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 1 0 0 0 12 19 2 0 0 0 0 12 24 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10211
ChEMBL	CHEMBL508648
ZINC

Physicochemical Properties

Molecular Weight:	334.11
ALogP:	-0.4553
MLogP:	2.56
XLogP:	0.742
# Rotatable Bonds:	10
Polar Surface Area:	98.36
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	24

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