NPASS Natural Product

Natural Product: NPC98776

Natural Product ID:	NPC98776
Common Name:	Frangulin B
IUPAC Name:	3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-1,8-dihydroxy-6-methylanthracene-9,10-dione
Synonyms:
Molecular Formula:	C20H18O9
Standard InCHIKey:	AEQMIFRODRFTJF-SLFFLAALSA-N
Standard InCHI:	InChI=1S/C20H18O9/c1-8-2-10-14(12(22)3-8)17(25)15-11(16(10)24)4-9(5-13(15)23)29-19-18(26)20(27,6-21)7-28-19/h2-5,18-19,21-23,26-27H,6-7H2,1H3/t18-,19-,20+/m0/s1
Canonical SMILES:	OC[C@@]1(O)CO[C@H]([C@@H]1O)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO25962	Rhamnus cathartica	Species	Rhamnaceae	Eukaryota	HerDing*
NPO30631	Rhamnus frangula	Species	Rhamnaceae	Eukaryota	HerDing*
NPO5990	Frangula alnus	Species	Rhamnaceae	Eukaryota	TCMID*
NPO25962	Rhamnus cathartica	Species	Rhamnaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
ED50	2
IC50	3
Ki	1
Others	1

Activity Type	# Activity
Cell Line	4
Individual Protein	2
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		ED50	=	0.8	ug/ml	10.1021/np50085a021
NPT91	Cell Line	KB	Homo sapiens	ED50	=	2.49	ug/ml	10.1021/np50085a021
NPT2757	Individual Protein	Purinergic receptor P2Y12	Homo sapiens	Inhibition	=	4	%	19463000
NPT2757	Individual Protein	Purinergic receptor P2Y12	Homo sapiens	Ki	>	10000	nM	19463000
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	>	20000	nM	20561793
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	15700	nM	20561793
NPT91	Cell Line	KB	Homo sapiens	IC50	=	2100	nM	20561793

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 NPC98776 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	329
0.1-0.2	1199
0.2-0.3	2253
0.3-0.4	4858
0.4-0.5	6931
0.5-0.6	4220
0.6-0.7	3385
0.7-0.8	4428
0.8-0.85	2550
0.85-0.9	682
0.9-0.95	45
0.95-1	9

Similarity Score	Similarity Level	Natural Product ID
0.9877	High Similarity	NPC475233
0.9693	High Similarity	NPC76128
0.9693	High Similarity	NPC111536
0.9693	High Similarity	NPC5029
0.9693	High Similarity	NPC271385
0.9693	High Similarity	NPC30432
0.9576	High Similarity	NPC68381
0.9518	High Similarity	NPC475246
0.9518	High Similarity	NPC46958
0.9458	High Similarity	NPC3718
0.9451	High Similarity	NPC473202
0.9451	High Similarity	NPC222455
0.9448	High Similarity	NPC178851
0.9405	High Similarity	NPC277710
0.9405	High Similarity	NPC153578
0.9405	High Similarity	NPC212290
0.9405	High Similarity	NPC299149
0.9405	High Similarity	NPC114257
0.9394	High Similarity	NPC298778
0.9379	High Similarity	NPC470810
0.9349	High Similarity	NPC477860
0.9349	High Similarity	NPC475161
0.9341	High Similarity	NPC146803
0.9333	High Similarity	NPC259905
0.9281	High Similarity	NPC472054
0.9235	High Similarity	NPC315221
0.9226	High Similarity	NPC474345
0.9186	High Similarity	NPC87583
0.9181	High Similarity	NPC313452
0.9167	High Similarity	NPC85368
0.9167	High Similarity	NPC213052
0.9167	High Similarity	NPC199357
0.9146	High Similarity	NPC212099
0.9146	High Similarity	NPC278329
0.9146	High Similarity	NPC216752
0.9146	High Similarity	NPC101116
0.9146	High Similarity	NPC146837
0.9133	High Similarity	NPC105591
0.9112	High Similarity	NPC470454
0.9112	High Similarity	NPC199533
0.9102	High Similarity	NPC191653
0.9091	High Similarity	NPC471286
0.908	High Similarity	NPC470607
0.9048	High Similarity	NPC212748
0.9036	High Similarity	NPC478022
0.9036	High Similarity	NPC478020
0.9036	High Similarity	NPC178281
0.903	High Similarity	NPC93215
0.9024	High Similarity	NPC470358
0.9018	High Similarity	NPC23817
0.9018	High Similarity	NPC470606
0.9006	High Similarity	NPC154683
0.9006	High Similarity	NPC40356
0.9	High Similarity	NPC63105
0.8976	High Similarity	NPC100849
0.896	High Similarity	NPC473717
0.896	High Similarity	NPC293227
0.896	High Similarity	NPC473631
0.896	High Similarity	NPC475662
0.8957	High Similarity	NPC149368
0.8957	High Similarity	NPC265480
0.8957	High Similarity	NPC17521
0.8953	High Similarity	NPC84494
0.8953	High Similarity	NPC245059
0.8947	High Similarity	NPC324220
0.8947	High Similarity	NPC312630
0.8944	High Similarity	NPC470569
0.8941	High Similarity	NPC203751
0.8935	High Similarity	NPC313717
0.8935	High Similarity	NPC315306
0.8922	High Similarity	NPC7752
0.892	High Similarity	NPC314672
0.8909	High Similarity	NPC200708
0.8909	High Similarity	NPC472055
0.8909	High Similarity	NPC472320
0.8902	High Similarity	NPC470452
0.8902	High Similarity	NPC470448
0.8902	High Similarity	NPC470453
0.8902	High Similarity	NPC208069
0.8902	High Similarity	NPC164047
0.8896	High Similarity	NPC470603
0.8896	High Similarity	NPC99233
0.8896	High Similarity	NPC470604
0.8896	High Similarity	NPC470605
0.8882	High Similarity	NPC235575
0.8882	High Similarity	NPC147735
0.8882	High Similarity	NPC470568
0.8876	High Similarity	NPC476771
0.8862	High Similarity	NPC91288
0.8862	High Similarity	NPC183672
0.8857	High Similarity	NPC229817
0.8857	High Similarity	NPC221140
0.8857	High Similarity	NPC473686
0.8857	High Similarity	NPC475220
0.8857	High Similarity	NPC475352
0.8855	High Similarity	NPC45124
0.8855	High Similarity	NPC74854
0.8855	High Similarity	NPC92589
0.8855	High Similarity	NPC30655
0.8851	High Similarity	NPC478001
0.8848	High Similarity	NPC470339
0.8848	High Similarity	NPC73511
0.8848	High Similarity	NPC279732
0.8841	High Similarity	NPC261866
0.8837	High Similarity	NPC289876
0.8837	High Similarity	NPC102053
0.8834	High Similarity	NPC211158
0.8834	High Similarity	NPC78021
0.8834	High Similarity	NPC106625
0.8834	High Similarity	NPC87304
0.8834	High Similarity	NPC268950
0.8834	High Similarity	NPC155686
0.8834	High Similarity	NPC108706
0.8827	High Similarity	NPC478148
0.8827	High Similarity	NPC149526
0.8827	High Similarity	NPC318424
0.8827	High Similarity	NPC474772
0.8827	High Similarity	NPC474417
0.8827	High Similarity	NPC472423
0.8827	High Similarity	NPC474744
0.8824	High Similarity	NPC241874
0.8824	High Similarity	NPC477573
0.8824	High Similarity	NPC477572
0.8824	High Similarity	NPC477571
0.8824	High Similarity	NPC478021
0.882	High Similarity	NPC470199
0.882	High Similarity	NPC314459
0.8817	High Similarity	NPC477502
0.8817	High Similarity	NPC472058
0.8817	High Similarity	NPC324522
0.8817	High Similarity	NPC105414
0.8817	High Similarity	NPC249977
0.8817	High Similarity	NPC63470
0.8817	High Similarity	NPC474024
0.8817	High Similarity	NPC470341
0.8817	High Similarity	NPC473094
0.8817	High Similarity	NPC234497
0.881	High Similarity	NPC165720
0.881	High Similarity	NPC472049
0.8802	High Similarity	NPC44947
0.8802	High Similarity	NPC472402
0.8802	High Similarity	NPC300537
0.8802	High Similarity	NPC131745
0.8802	High Similarity	NPC127782
0.8802	High Similarity	NPC125991
0.8802	High Similarity	NPC259834
0.8795	High Similarity	NPC306978
0.8795	High Similarity	NPC271479
0.8788	High Similarity	NPC43638
0.8788	High Similarity	NPC161749
0.8788	High Similarity	NPC122809
0.8788	High Similarity	NPC313163
0.8788	High Similarity	NPC177742
0.8788	High Similarity	NPC197896
0.8788	High Similarity	NPC258035
0.8788	High Similarity	NPC156457
0.8788	High Similarity	NPC6985
0.878	High Similarity	NPC267242
0.878	High Similarity	NPC68727
0.8779	High Similarity	NPC108202
0.8779	High Similarity	NPC472607
0.8773	High Similarity	NPC470338
0.8773	High Similarity	NPC476238
0.8773	High Similarity	NPC259182
0.8773	High Similarity	NPC259767
0.8773	High Similarity	NPC470340
0.8773	High Similarity	NPC327269
0.8773	High Similarity	NPC470337
0.8773	High Similarity	NPC473996
0.8773	High Similarity	NPC51824
0.8773	High Similarity	NPC180944
0.8773	High Similarity	NPC268992
0.8773	High Similarity	NPC285623
0.8773	High Similarity	NPC31627
0.8773	High Similarity	NPC113608
0.8773	High Similarity	NPC121001
0.8773	High Similarity	NPC88484
0.8772	High Similarity	NPC158226
0.8772	High Similarity	NPC476772
0.8772	High Similarity	NPC294501
0.8772	High Similarity	NPC260263
0.8772	High Similarity	NPC261254
0.8765	High Similarity	NPC99613
0.8765	High Similarity	NPC202595
0.8765	High Similarity	NPC229687
0.8765	High Similarity	NPC473095
0.8765	High Similarity	NPC472421
0.8765	High Similarity	NPC49487
0.8765	High Similarity	NPC255641
0.8765	High Similarity	NPC290954
0.8765	High Similarity	NPC473096
0.8757	High Similarity	NPC178173
0.8757	High Similarity	NPC119589
0.8757	High Similarity	NPC170245
0.8757	High Similarity	NPC53640
0.875	High Similarity	NPC179198
0.875	High Similarity	NPC278419
0.875	High Similarity	NPC124038
0.875	High Similarity	NPC66087
0.875	High Similarity	NPC124155

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC98776 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	330
0.1-0.2	880
0.2-0.3	1691
0.3-0.4	2608
0.4-0.5	1964
0.5-0.6	1072
0.6-0.7	411
0.7-0.8	139
0.8-0.85	60
0.85-0.9	6
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8941	High Similarity	NPD6559	Discontinued
0.8929	High Similarity	NPD3818	Discontinued
0.8788	High Similarity	NPD4381	Clinical (unspecified phase)
0.8701	High Similarity	NPD7879	Clinical (unspecified phase)
0.8547	High Similarity	NPD7804	Clinical (unspecified phase)
0.8521	High Similarity	NPD6959	Discontinued
0.8497	Intermediate Similarity	NPD7074	Phase 3
0.8471	Intermediate Similarity	NPD6232	Discontinued
0.8439	Intermediate Similarity	NPD7054	Approved
0.843	Intermediate Similarity	NPD7473	Discontinued
0.8424	Intermediate Similarity	NPD4380	Phase 2
0.8409	Intermediate Similarity	NPD8312	Approved
0.8409	Intermediate Similarity	NPD8313	Approved
0.8391	Intermediate Similarity	NPD7472	Approved
0.8383	Intermediate Similarity	NPD7819	Suspended
0.8383	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.837	Intermediate Similarity	NPD6781	Approved
0.837	Intermediate Similarity	NPD6780	Approved
0.837	Intermediate Similarity	NPD6782	Approved
0.837	Intermediate Similarity	NPD6776	Approved
0.837	Intermediate Similarity	NPD6778	Approved
0.837	Intermediate Similarity	NPD6779	Approved
0.837	Intermediate Similarity	NPD6777	Approved
0.8344	Intermediate Similarity	NPD2533	Approved
0.8344	Intermediate Similarity	NPD2532	Approved
0.8344	Intermediate Similarity	NPD2534	Approved
0.8343	Intermediate Similarity	NPD7075	Discontinued
0.8343	Intermediate Similarity	NPD6797	Phase 2
0.8295	Intermediate Similarity	NPD7251	Discontinued
0.8249	Intermediate Similarity	NPD7808	Phase 3
0.8249	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD7435	Discontinued
0.8229	Intermediate Similarity	NPD5844	Phase 1
0.8214	Intermediate Similarity	NPD37	Approved
0.8214	Intermediate Similarity	NPD6801	Discontinued
0.8214	Intermediate Similarity	NPD1934	Approved
0.8211	Intermediate Similarity	NPD8151	Discontinued
0.8187	Intermediate Similarity	NPD6234	Discontinued
0.8176	Intermediate Similarity	NPD4966	Approved
0.8176	Intermediate Similarity	NPD4965	Approved
0.8176	Intermediate Similarity	NPD3882	Suspended
0.8176	Intermediate Similarity	NPD4967	Phase 2
0.8176	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8166	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8161	Intermediate Similarity	NPD6166	Phase 2
0.8161	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8161	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8144	Intermediate Similarity	NPD3226	Approved
0.814	Intermediate Similarity	NPD5494	Approved
0.8138	Intermediate Similarity	NPD7697	Approved
0.8138	Intermediate Similarity	NPD7696	Phase 3
0.8138	Intermediate Similarity	NPD7698	Approved
0.8121	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8121	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8118	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8098	Intermediate Similarity	NPD6534	Approved
0.8098	Intermediate Similarity	NPD6535	Approved
0.8095	Intermediate Similarity	NPD7871	Phase 2
0.8095	Intermediate Similarity	NPD7870	Phase 2
0.8068	Intermediate Similarity	NPD3751	Discontinued
0.8068	Intermediate Similarity	NPD7228	Approved
0.8063	Intermediate Similarity	NPD7701	Phase 2
0.8059	Intermediate Similarity	NPD2801	Approved
0.8047	Intermediate Similarity	NPD7411	Suspended
0.8023	Intermediate Similarity	NPD3749	Approved
0.8012	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7989	Intermediate Similarity	NPD7199	Phase 2
0.7989	Intermediate Similarity	NPD6823	Phase 2
0.7988	Intermediate Similarity	NPD6599	Discontinued
0.7979	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7979	Intermediate Similarity	NPD7874	Approved
0.7978	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD1549	Phase 2
0.7968	Intermediate Similarity	NPD7700	Phase 2
0.7968	Intermediate Similarity	NPD7699	Phase 2
0.7938	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7938	Intermediate Similarity	NPD7783	Phase 2
0.7938	Intermediate Similarity	NPD7801	Approved
0.7914	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7914	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7907	Intermediate Similarity	NPD3817	Phase 2
0.7907	Intermediate Similarity	NPD5402	Approved
0.7853	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7853	Intermediate Similarity	NPD2796	Approved
0.7844	Intermediate Similarity	NPD6799	Approved
0.7844	Intermediate Similarity	NPD1511	Approved
0.7841	Intermediate Similarity	NPD3787	Discontinued
0.7833	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7818	Intermediate Similarity	NPD2800	Approved
0.7814	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7812	Intermediate Similarity	NPD8320	Phase 1
0.7812	Intermediate Similarity	NPD8319	Approved
0.7811	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7797	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD1510	Phase 2
0.7778	Intermediate Similarity	NPD1607	Approved
0.7772	Intermediate Similarity	NPD8434	Phase 2
0.7771	Intermediate Similarity	NPD4628	Phase 3
0.7759	Intermediate Similarity	NPD7768	Phase 2
0.7758	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7754	Intermediate Similarity	NPD6213	Phase 3
0.7754	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7754	Intermediate Similarity	NPD6212	Phase 3
0.7751	Intermediate Similarity	NPD1512	Approved
0.7746	Intermediate Similarity	NPD1465	Phase 2
0.774	Intermediate Similarity	NPD5710	Approved
0.774	Intermediate Similarity	NPD5711	Approved
0.7738	Intermediate Similarity	NPD7390	Discontinued
0.7706	Intermediate Similarity	NPD5403	Approved
0.7697	Intermediate Similarity	NPD2346	Discontinued
0.7692	Intermediate Similarity	NPD7240	Approved
0.7676	Intermediate Similarity	NPD8150	Discontinued
0.7665	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7665	Intermediate Similarity	NPD3750	Approved
0.7654	Intermediate Similarity	NPD1240	Approved
0.7641	Intermediate Similarity	NPD7584	Approved
0.7616	Intermediate Similarity	NPD7458	Discontinued
0.7605	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7602	Intermediate Similarity	NPD920	Approved
0.7598	Intermediate Similarity	NPD3926	Phase 2
0.7588	Intermediate Similarity	NPD5401	Approved
0.7586	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7543	Intermediate Similarity	NPD8455	Phase 2
0.7541	Intermediate Similarity	NPD5953	Discontinued
0.753	Intermediate Similarity	NPD1551	Phase 2
0.753	Intermediate Similarity	NPD6100	Approved
0.753	Intermediate Similarity	NPD6099	Approved
0.753	Intermediate Similarity	NPD2935	Discontinued
0.7514	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7685	Pre-registration
0.75	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1243	Approved
0.7488	Intermediate Similarity	NPD8059	Phase 3
0.7488	Intermediate Similarity	NPD8058	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD1247	Approved
0.7485	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD2344	Approved
0.7472	Intermediate Similarity	NPD919	Approved
0.7459	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7456	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7444	Intermediate Similarity	NPD7229	Phase 3
0.7427	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD6674	Discontinued
0.7384	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7376	Intermediate Similarity	NPD7930	Approved
0.7368	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD3748	Approved
0.7365	Intermediate Similarity	NPD2799	Discontinued
0.7358	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7356	Intermediate Similarity	NPD1653	Approved
0.7345	Intermediate Similarity	NPD5760	Phase 2
0.7345	Intermediate Similarity	NPD5761	Phase 2
0.7337	Intermediate Similarity	NPD7286	Phase 2
0.7333	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD2309	Approved
0.7283	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7282	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD4625	Phase 3
0.725	Intermediate Similarity	NPD7585	Approved
0.7246	Intermediate Similarity	NPD6651	Approved
0.7241	Intermediate Similarity	NPD6273	Approved
0.7229	Intermediate Similarity	NPD943	Approved
0.7222	Intermediate Similarity	NPD1470	Approved
0.7219	Intermediate Similarity	NPD5408	Approved
0.7219	Intermediate Similarity	NPD5404	Approved
0.7219	Intermediate Similarity	NPD5405	Approved
0.7219	Intermediate Similarity	NPD5406	Approved
0.7212	Intermediate Similarity	NPD2313	Discontinued
0.7212	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD3764	Approved
0.7209	Intermediate Similarity	NPD6190	Approved
0.72	Intermediate Similarity	NPD7583	Approved
0.7196	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7194	Intermediate Similarity	NPD8285	Discontinued
0.7189	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD230	Phase 1
0.7176	Intermediate Similarity	NPD1471	Phase 3
0.7163	Intermediate Similarity	NPD8366	Approved
0.716	Intermediate Similarity	NPD7033	Discontinued
0.715	Intermediate Similarity	NPD7999	Approved
0.7136	Intermediate Similarity	NPD7680	Approved
0.7135	Intermediate Similarity	NPD4287	Approved
0.7126	Intermediate Similarity	NPD1613	Approved
0.7126	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD7799	Discontinued
0.7097	Intermediate Similarity	NPD7177	Discontinued
0.7093	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7088	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7077	Intermediate Similarity	NPD4363	Phase 3
0.7077	Intermediate Similarity	NPD4360	Phase 2
0.7076	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD2798	Approved
0.7059	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD8067	Phase 3
0.7052	Intermediate Similarity	NPD7003	Approved
0.7048	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD4361	Phase 2

Structure

CID98776 OpenBabel06191715442D 29 32 0 0 1 0 0 0 0 0999 V2000 -8.7078 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0646 -2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8736 -3.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 -2.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -2.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -2.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 -2.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -2.1970 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 -1.7796 0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 12 2 0 0 0 0 4 9 2 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 20 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 16 24 2 0 0 0 0 17 25 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 1 0 0 0 18 26 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 6 0 0 0 20 27 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	442744
ChEMBL	CHEMBL496999
ZINC

Physicochemical Properties

Molecular Weight:	402.10
ALogP:	-2.6752
MLogP:	2.67
XLogP:	-0.244
# Rotatable Bonds:	9
Polar Surface Area:	153.75
# H-Bond Aceptor:	6
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	29

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