NPASS Natural Product

Natural Product: NPC101399

Natural Product ID:	NPC101399
Common Name:	3-O-Alpha-L-(2\",3\"-Di-E-P-Coumaroyl)Rhamnoside
IUPAC Name:	[(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Synonyms:
Molecular Formula:	C39H32O14
Standard InCHIKey:	HKZIBACORRUGAC-FIFPDCARSA-N
Standard InCHI:	InChI=1S/C39H32O14/c1-20-33(47)36(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-34(48)32-28(44)18-27(43)19-29(32)50-35(37)23-8-14-26(42)15-9-23/h2-20,33,36,38-44,47H,1H3/b16-6+,17-7+/t20-,33-,36+,38+,39-/m0/s1
Canonical SMILES:	Oc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](OC(=O)/C=C/c2ccc(cc2)O)[C@@H](O[C@H]([C@@H]1O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)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
NPO28097	Platanus occidentalis	Species	Platanaceae	Eukaryota				PMID[19904995]

Biological Activity

Activity Type	# Activity
IC50	5
MIC	2
Others	7

Activity Type	# Activity
Cell Line	1
Organism	10
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	7000	nM	6631435
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	20600	nM	18681480
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	2.6	10'7/g	16499318
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	600	nM	24448419
NPT2	Others	Unspecified		Ratio IC50	=	34		24525003
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	10	ug/ml	15104488
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	2	ug/ml	15104488
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	3.7	ug/ml	19604701
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	78	%	19105653
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	13.3	ug/ml	24928402
NPT2	Others	Unspecified		Ratio IC50	=	2.9		Open TG-GATES in vivo data: Biochemistry
NPT2	Others	Unspecified		Ratio IC50	=	12		21458279
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	1.8	10'7/g	11575968
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	72	%	11575968

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 NPC101399 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	297
0.1-0.2	1231
0.2-0.3	2627
0.3-0.4	5707
0.4-0.5	6686
0.5-0.6	3900
0.6-0.7	4150
0.7-0.8	4310
0.8-0.85	1221
0.85-0.9	523
0.9-0.95	197
0.95-1	40

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC11847
1.0	High Similarity	NPC217822
1.0	High Similarity	NPC221288
0.9938	High Similarity	NPC280642
0.9938	High Similarity	NPC218161
0.9938	High Similarity	NPC188815
0.9938	High Similarity	NPC469344
0.9938	High Similarity	NPC96605
0.9816	High Similarity	NPC231787
0.9814	High Similarity	NPC92815
0.9753	High Similarity	NPC474522
0.975	High Similarity	NPC260504
0.975	High Similarity	NPC473278
0.975	High Similarity	NPC89809
0.9691	High Similarity	NPC470712
0.9691	High Similarity	NPC164704
0.9688	High Similarity	NPC129264
0.9688	High Similarity	NPC19240
0.9688	High Similarity	NPC205824
0.9688	High Similarity	NPC85751
0.9688	High Similarity	NPC139060
0.9632	High Similarity	NPC470716
0.9632	High Similarity	NPC470714
0.9632	High Similarity	NPC470715
0.9625	High Similarity	NPC80068
0.9506	High Similarity	NPC64425
0.95	High Similarity	NPC159579
0.95	High Similarity	NPC48093
0.95	High Similarity	NPC210961
0.95	High Similarity	NPC259957
0.95	High Similarity	NPC477628
0.95	High Similarity	NPC472994
0.95	High Similarity	NPC129217
0.95	High Similarity	NPC270675
0.95	High Similarity	NPC470125
0.95	High Similarity	NPC477629
0.95	High Similarity	NPC224530
0.95	High Similarity	NPC195685
0.95	High Similarity	NPC85707
0.95	High Similarity	NPC216496
0.9467	High Similarity	NPC474093
0.9467	High Similarity	NPC104910
0.9451	High Similarity	NPC209550
0.9451	High Similarity	NPC175429
0.9451	High Similarity	NPC277532
0.9451	High Similarity	NPC76047
0.9451	High Similarity	NPC138990
0.9441	High Similarity	NPC27942
0.9441	High Similarity	NPC240306
0.9412	High Similarity	NPC30011
0.9412	High Similarity	NPC97817
0.9412	High Similarity	NPC475179
0.9412	High Similarity	NPC72554
0.9408	High Similarity	NPC75574
0.9401	High Similarity	NPC477895
0.9387	High Similarity	NPC12013
0.9387	High Similarity	NPC32641
0.9387	High Similarity	NPC11432
0.9387	High Similarity	NPC203145
0.9387	High Similarity	NPC189564
0.9387	High Similarity	NPC221342
0.9387	High Similarity	NPC476470
0.9387	High Similarity	NPC142142
0.9387	High Similarity	NPC477613
0.9387	High Similarity	NPC186816
0.9387	High Similarity	NPC256188
0.9383	High Similarity	NPC121703
0.9379	High Similarity	NPC101636
0.9379	High Similarity	NPC249281
0.9379	High Similarity	NPC473438
0.9379	High Similarity	NPC476215
0.9379	High Similarity	NPC246943
0.9379	High Similarity	NPC265885
0.9379	High Similarity	NPC139320
0.9379	High Similarity	NPC253788
0.9379	High Similarity	NPC282169
0.9379	High Similarity	NPC181465
0.9379	High Similarity	NPC163242
0.9379	High Similarity	NPC215710
0.9379	High Similarity	NPC276377
0.9379	High Similarity	NPC173582
0.9379	High Similarity	NPC116458
0.9375	High Similarity	NPC320283
0.9375	High Similarity	NPC472459
0.9375	High Similarity	NPC104677
0.9375	High Similarity	NPC111929
0.9375	High Similarity	NPC41121
0.9349	High Similarity	NPC135831
0.9349	High Similarity	NPC241781
0.9349	High Similarity	NPC297503
0.9349	High Similarity	NPC97119
0.9349	High Similarity	NPC156785
0.9349	High Similarity	NPC162394
0.9345	High Similarity	NPC471030
0.9325	High Similarity	NPC72016
0.9325	High Similarity	NPC292929
0.9325	High Similarity	NPC287889
0.9325	High Similarity	NPC76831
0.9325	High Similarity	NPC135358
0.9325	High Similarity	NPC289667
0.9321	High Similarity	NPC298171
0.9321	High Similarity	NPC472876
0.9317	High Similarity	NPC304741
0.9317	High Similarity	NPC187379
0.9317	High Similarity	NPC471079
0.9317	High Similarity	NPC470405
0.9313	High Similarity	NPC182634
0.9313	High Similarity	NPC108831
0.9313	High Similarity	NPC77672
0.9313	High Similarity	NPC197304
0.9313	High Similarity	NPC54802
0.9313	High Similarity	NPC78263
0.9313	High Similarity	NPC133671
0.9313	High Similarity	NPC135391
0.9294	High Similarity	NPC470717
0.9294	High Similarity	NPC223860
0.9294	High Similarity	NPC460984
0.9294	High Similarity	NPC21359
0.9294	High Similarity	NPC25946
0.9294	High Similarity	NPC470720
0.9294	High Similarity	NPC470713
0.9294	High Similarity	NPC249560
0.9294	High Similarity	NPC275977
0.9286	High Similarity	NPC217520
0.9286	High Similarity	NPC139571
0.9286	High Similarity	NPC35167
0.9281	High Similarity	NPC34267
0.9281	High Similarity	NPC223426
0.9281	High Similarity	NPC81042
0.9281	High Similarity	NPC214621
0.9273	High Similarity	NPC5319
0.9268	High Similarity	NPC298666
0.9268	High Similarity	NPC262222
0.9268	High Similarity	NPC68592
0.9259	High Similarity	NPC135846
0.9259	High Similarity	NPC297987
0.9259	High Similarity	NPC170052
0.9259	High Similarity	NPC64305
0.9255	High Similarity	NPC138811
0.9255	High Similarity	NPC473634
0.9255	High Similarity	NPC22062
0.925	High Similarity	NPC307938
0.925	High Similarity	NPC323593
0.925	High Similarity	NPC203500
0.924	High Similarity	NPC295625
0.924	High Similarity	NPC33083
0.924	High Similarity	NPC473554
0.924	High Similarity	NPC470719
0.9235	High Similarity	NPC470718
0.9226	High Similarity	NPC144097
0.9226	High Similarity	NPC61904
0.9202	High Similarity	NPC150164
0.9202	High Similarity	NPC244875
0.9202	High Similarity	NPC475382
0.9198	High Similarity	NPC136761
0.9198	High Similarity	NPC473623
0.9198	High Similarity	NPC153342
0.9193	High Similarity	NPC129827
0.9193	High Similarity	NPC44931
0.9193	High Similarity	NPC65003
0.9193	High Similarity	NPC473512
0.9193	High Similarity	NPC43638
0.9187	High Similarity	NPC95090
0.9187	High Similarity	NPC27408
0.9181	High Similarity	NPC470416
0.9172	High Similarity	NPC293626
0.9172	High Similarity	NPC217387
0.9172	High Similarity	NPC37668
0.9172	High Similarity	NPC113836
0.9172	High Similarity	NPC267680
0.9172	High Similarity	NPC258044
0.9172	High Similarity	NPC253521
0.9172	High Similarity	NPC196127
0.9146	High Similarity	NPC473644
0.9146	High Similarity	NPC66087
0.9146	High Similarity	NPC278419
0.9146	High Similarity	NPC311850
0.9146	High Similarity	NPC179198
0.9141	High Similarity	NPC303913
0.9136	High Similarity	NPC43761
0.9136	High Similarity	NPC73511
0.913	High Similarity	NPC127406
0.913	High Similarity	NPC473657
0.913	High Similarity	NPC295613
0.9125	High Similarity	NPC210003
0.9125	High Similarity	NPC83283
0.9125	High Similarity	NPC29763
0.9125	High Similarity	NPC143851
0.9125	High Similarity	NPC39360
0.9123	High Similarity	NPC36138
0.9118	High Similarity	NPC179862
0.9112	High Similarity	NPC89127
0.9112	High Similarity	NPC471669
0.9112	High Similarity	NPC473862
0.9107	High Similarity	NPC472993
0.9102	High Similarity	NPC116864
0.9102	High Similarity	NPC244776
0.9085	High Similarity	NPC131745
0.908	High Similarity	NPC142860
0.908	High Similarity	NPC97285

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC101399 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	320
0.1-0.2	842
0.2-0.3	1763
0.3-0.4	2622
0.4-0.5	2022
0.5-0.6	1081
0.6-0.7	339
0.7-0.8	127
0.8-0.85	26
0.85-0.9	16
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9273	High Similarity	NPD7804	Clinical (unspecified phase)
0.9074	High Similarity	NPD4381	Clinical (unspecified phase)
0.9053	High Similarity	NPD7808	Phase 3
0.8994	High Similarity	NPD7251	Discontinued
0.8935	High Similarity	NPD6797	Phase 2
0.8841	High Similarity	NPD7075	Discontinued
0.883	High Similarity	NPD4338	Clinical (unspecified phase)
0.8817	High Similarity	NPD7054	Approved
0.8765	High Similarity	NPD7472	Approved
0.8712	High Similarity	NPD6801	Discontinued
0.8659	High Similarity	NPD7096	Clinical (unspecified phase)
0.8655	High Similarity	NPD7074	Phase 3
0.8634	High Similarity	NPD5403	Approved
0.8562	High Similarity	NPD6799	Approved
0.8539	High Similarity	NPD7879	Clinical (unspecified phase)
0.8529	High Similarity	NPD6166	Phase 2
0.8529	High Similarity	NPD6168	Clinical (unspecified phase)
0.8529	High Similarity	NPD6167	Clinical (unspecified phase)
0.8509	High Similarity	NPD5401	Approved
0.8497	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8476	Intermediate Similarity	NPD4380	Phase 2
0.843	Intermediate Similarity	NPD3818	Discontinued
0.8424	Intermediate Similarity	NPD7411	Suspended
0.8421	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8383	Intermediate Similarity	NPD3817	Phase 2
0.8383	Intermediate Similarity	NPD5402	Approved
0.8352	Intermediate Similarity	NPD8313	Approved
0.8352	Intermediate Similarity	NPD8312	Approved
0.8343	Intermediate Similarity	NPD6559	Discontinued
0.8274	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8253	Intermediate Similarity	NPD6599	Discontinued
0.8225	Intermediate Similarity	NPD7768	Phase 2
0.8225	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8214	Intermediate Similarity	NPD8455	Phase 2
0.8171	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8171	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8152	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.8137	Intermediate Similarity	NPD1549	Phase 2
0.8107	Intermediate Similarity	NPD7819	Suspended
0.8075	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8075	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8047	Intermediate Similarity	NPD1934	Approved
0.8035	Intermediate Similarity	NPD6959	Discontinued
0.8012	Intermediate Similarity	NPD3882	Suspended
0.8	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7989	Intermediate Similarity	NPD7435	Discontinued
0.791	Intermediate Similarity	NPD3751	Discontinued
0.7904	Intermediate Similarity	NPD1512	Approved
0.7901	Intermediate Similarity	NPD2796	Approved
0.7895	Intermediate Similarity	NPD2801	Approved
0.7886	Intermediate Similarity	NPD3787	Discontinued
0.7876	Intermediate Similarity	NPD8151	Discontinued
0.7861	Intermediate Similarity	NPD3749	Approved
0.784	Intermediate Similarity	NPD1510	Phase 2
0.7835	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7835	Intermediate Similarity	NPD7874	Approved
0.7826	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7818	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD1511	Approved
0.7765	Intermediate Similarity	NPD5844	Phase 1
0.776	Intermediate Similarity	NPD7871	Phase 2
0.776	Intermediate Similarity	NPD7870	Phase 2
0.7758	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7737	Intermediate Similarity	NPD6776	Approved
0.7737	Intermediate Similarity	NPD6777	Approved
0.7737	Intermediate Similarity	NPD6778	Approved
0.7737	Intermediate Similarity	NPD6779	Approved
0.7737	Intermediate Similarity	NPD6782	Approved
0.7737	Intermediate Similarity	NPD6780	Approved
0.7737	Intermediate Similarity	NPD6781	Approved
0.7711	Intermediate Similarity	NPD3750	Approved
0.7708	Intermediate Similarity	NPD7697	Approved
0.7708	Intermediate Similarity	NPD7696	Phase 3
0.7708	Intermediate Similarity	NPD7698	Approved
0.7702	Intermediate Similarity	NPD1240	Approved
0.7697	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.768	Intermediate Similarity	NPD7584	Approved
0.7668	Intermediate Similarity	NPD8319	Approved
0.7668	Intermediate Similarity	NPD8320	Phase 1
0.7661	Intermediate Similarity	NPD7458	Discontinued
0.7654	Intermediate Similarity	NPD7473	Discontinued
0.7647	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7641	Intermediate Similarity	NPD7701	Phase 2
0.764	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7637	Intermediate Similarity	NPD7685	Pre-registration
0.7614	Intermediate Similarity	NPD7783	Phase 2
0.7614	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7607	Intermediate Similarity	NPD1607	Approved
0.7605	Intermediate Similarity	NPD4628	Phase 3
0.7602	Intermediate Similarity	NPD1653	Approved
0.7584	Intermediate Similarity	NPD6232	Discontinued
0.7578	Intermediate Similarity	NPD6798	Discontinued
0.7576	Intermediate Similarity	NPD1551	Phase 2
0.7568	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7539	Intermediate Similarity	NPD7700	Phase 2
0.7539	Intermediate Similarity	NPD7699	Phase 2
0.7537	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD6233	Phase 2
0.7528	Intermediate Similarity	NPD7199	Phase 2
0.7525	Intermediate Similarity	NPD7801	Approved
0.7514	Intermediate Similarity	NPD7228	Approved
0.7485	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7474	Intermediate Similarity	NPD6535	Approved
0.7474	Intermediate Similarity	NPD6534	Approved
0.7472	Intermediate Similarity	NPD5494	Approved
0.7462	Intermediate Similarity	NPD7585	Approved
0.7453	Intermediate Similarity	NPD6832	Phase 2
0.7439	Intermediate Similarity	NPD1933	Approved
0.7433	Intermediate Similarity	NPD8150	Discontinued
0.7416	Intermediate Similarity	NPD919	Approved
0.7411	Intermediate Similarity	NPD7583	Approved
0.741	Intermediate Similarity	NPD3748	Approved
0.7386	Intermediate Similarity	NPD1465	Phase 2
0.7385	Intermediate Similarity	NPD6823	Phase 2
0.7377	Intermediate Similarity	NPD7286	Phase 2
0.7353	Intermediate Similarity	NPD6190	Approved
0.7341	Intermediate Similarity	NPD920	Approved
0.734	Intermediate Similarity	NPD8434	Phase 2
0.7321	Intermediate Similarity	NPD7266	Discontinued
0.7305	Intermediate Similarity	NPD7033	Discontinued
0.7297	Intermediate Similarity	NPD5953	Discontinued
0.7267	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD1203	Approved
0.7262	Intermediate Similarity	NPD2935	Discontinued
0.7246	Intermediate Similarity	NPD7097	Phase 1
0.7235	Intermediate Similarity	NPD1243	Approved
0.7235	Intermediate Similarity	NPD1652	Phase 2
0.7232	Intermediate Similarity	NPD37	Approved
0.7229	Intermediate Similarity	NPD6355	Discontinued
0.7225	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD6234	Discontinued
0.7209	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD4965	Approved
0.7207	Intermediate Similarity	NPD4966	Approved
0.7207	Intermediate Similarity	NPD4967	Phase 2
0.7168	Intermediate Similarity	NPD7390	Discontinued
0.7166	Intermediate Similarity	NPD7240	Approved
0.7159	Intermediate Similarity	NPD3226	Approved
0.7158	Intermediate Similarity	NPD3926	Phase 2
0.7152	Intermediate Similarity	NPD2313	Discontinued
0.7143	Intermediate Similarity	NPD1247	Approved
0.7134	Intermediate Similarity	NPD4908	Phase 1
0.7126	Intermediate Similarity	NPD2532	Approved
0.7126	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD2534	Approved
0.7126	Intermediate Similarity	NPD2533	Approved
0.7126	Intermediate Similarity	NPD5124	Phase 1
0.7125	Intermediate Similarity	NPD1091	Approved
0.7101	Intermediate Similarity	NPD2799	Discontinued
0.7083	Intermediate Similarity	NPD6651	Approved
0.7081	Intermediate Similarity	NPD9717	Approved
0.7079	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD6213	Phase 3
0.7062	Intermediate Similarity	NPD6212	Phase 3
0.7052	Intermediate Similarity	NPD2354	Approved
0.7052	Intermediate Similarity	NPD3887	Approved
0.7048	Intermediate Similarity	NPD3268	Approved
0.7048	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD2800	Approved
0.7026	Intermediate Similarity	NPD4360	Phase 2
0.7026	Intermediate Similarity	NPD4363	Phase 3
0.7024	Intermediate Similarity	NPD230	Phase 1
0.7019	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD422	Phase 1
0.7018	Intermediate Similarity	NPD2344	Approved
0.7012	Intermediate Similarity	NPD2798	Approved
0.7006	Intermediate Similarity	NPD4062	Phase 3
0.6995	Remote Similarity	NPD4287	Approved
0.6994	Remote Similarity	NPD3225	Approved
0.6994	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD1613	Approved
0.6964	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6952	Remote Similarity	NPD7799	Discontinued
0.6951	Remote Similarity	NPD2797	Approved
0.6944	Remote Similarity	NPD6844	Discontinued
0.6931	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD447	Suspended
0.6923	Remote Similarity	NPD4340	Discontinued
0.6919	Remote Similarity	NPD2346	Discontinued
0.6915	Remote Similarity	NPD7680	Approved
0.6914	Remote Similarity	NPD7440	Discontinued
0.6908	Remote Similarity	NPD7930	Approved
0.6901	Remote Similarity	NPD4308	Phase 3
0.6897	Remote Similarity	NPD7003	Approved
0.6893	Remote Similarity	NPD5049	Phase 3
0.6875	Remote Similarity	NPD9545	Approved
0.6875	Remote Similarity	NPD1548	Phase 1
0.6872	Remote Similarity	NPD8158	Clinical (unspecified phase)
0.6869	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6869	Remote Similarity	NPD8059	Phase 3
0.6868	Remote Similarity	NPD4288	Approved
0.6865	Remote Similarity	NPD8127	Discontinued
0.6864	Remote Similarity	NPD943	Approved
0.686	Remote Similarity	NPD6100	Approved

Structure

NPC101399 OpenBabel07101718222D 53 58 0 0 1 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -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 1 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -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 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 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 -1.7321 0.0000 0.0000 C 0 0 1 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 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 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 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 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 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 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 0 2 21 2 0 0 0 0 3 11 2 0 0 0 0 3 21 1 0 0 0 0 4 12 1 0 0 0 0 4 22 2 0 0 0 0 5 13 2 0 0 0 0 5 22 1 0 0 0 0 6 16 2 0 0 0 0 6 21 1 0 0 0 0 7 17 2 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 23 2 0 0 0 0 9 15 2 0 0 0 0 9 23 1 0 0 0 0 10 24 2 0 0 0 0 11 24 1 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 26 2 0 0 0 0 15 26 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 27 2 0 0 0 0 18 28 1 0 0 0 0 19 27 1 0 0 0 0 19 29 2 0 0 0 0 20 1 1 1 0 0 0 20 33 1 0 0 0 0 20 49 1 0 0 0 0 23 35 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 32 2 0 0 0 0 28 44 1 0 0 0 0 29 32 1 0 0 0 0 29 50 1 0 0 0 0 30 45 2 0 0 0 0 30 51 1 0 0 0 0 31 46 2 0 0 0 0 31 52 1 0 0 0 0 32 34 1 0 0 0 0 33 36 1 0 0 0 0 33 47 1 6 0 0 0 34 37 1 0 0 0 0 34 48 2 0 0 0 0 35 37 2 0 0 0 0 35 50 1 0 0 0 0 36 38 1 0 0 0 0 36 51 1 1 0 0 0 37 53 1 0 0 0 0 38 39 1 0 0 0 0 38 52 1 1 0 0 0 39 49 1 0 0 0 0 39 53 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	6451113
ChEMBL	CHEMBL1075910
ZINC

Physicochemical Properties

Molecular Weight:	724.18
ALogP:	-3.3918
MLogP:	4.21
XLogP:	5.437
# Rotatable Bonds:	18
Polar Surface Area:	218.74
# H-Bond Aceptor:	8
# H-Bond Donor:	6
# Rings:	6
# Heavy Atoms:	53

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