NPASS Natural Product

Natural Product: NPC64140

Natural Product ID:	NPC64140
Common Name:	Rubiyunnanin E
IUPAC Name:
Synonyms:	Rubiyunnanin E
Molecular Formula:	C42H50N6O12
Standard InCHIKey:	TYSYMXAEZUPUSF-CDKRWXGESA-N
Standard InCHI:	InChI=1S/C42H50N6O12/c1-22-37(53)45-28(13-16-36(51)52)41(57)46(3)29(18-25-10-15-34(59-6)33(50)20-25)39(55)44-23(2)40(56)48(5)31-17-24-7-11-27(12-8-24)60-35-21-26(9-14-32(35)49)19-30(38(54)43-22)47(4)42(31)58/h7-12,14-15,20-23,28-31,49-50H,13,16-19H2,1-6H3,(H,43,54)(H,44,55)(H,45,53)(H,51,52)/t22-,23+,28+,29+,30+,31+/m1/s1
Canonical SMILES:	COc1ccc(cc1O)C[C@H]1C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=N[C@@H](C(=N[C@H](C(=O)N1C)CCC(=O)O)O)C)O)ccc3O)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
NPO16607	Rubia yunnanensis	Species	Rubiaceae	Eukaryota				PMID[21044847]

Biological Activity

Activity Type	# Activity
IC50	14

Activity Type	# Activity
Cell Line	13
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	25	ug/ml	23819826
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	11250	nM	19245261
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	>	50000	nM	23030848
NPT380	Cell Line	U-251	Homo sapiens	IC50	=	56240	nM	10.6019/CHEMBL1201861
NPT319	Cell Line	B16	Mus musculus	IC50	=	22170	nM	15214779
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	29970	nM	PubChem BioAssay data set
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	>	50000	nM	16872140
NPT90	Cell Line	DU-145	Homo sapiens	IC50	=	43730	nM	12542345
NPT81	Cell Line	A549	Homo sapiens	IC50	=	45740	nM	18325768
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	33160	nM	18288804
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	54760	nM	11720540
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	11250	nM	8133298
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	>	50000	nM	26327273
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	37580	nM	17844994

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 NPC64140 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	191
0.1-0.2	1044
0.2-0.3	3726
0.3-0.4	9061
0.4-0.5	3514
0.5-0.6	9349
0.6-0.7	3706
0.7-0.8	267
0.8-0.85	19
0.85-0.9	5
0.9-0.95	3
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC174122
0.994	High Similarity	NPC234069
0.9529	High Similarity	NPC138083
0.9524	High Similarity	NPC32064
0.9286	High Similarity	NPC164608
0.9249	High Similarity	NPC276120
0.9091	High Similarity	NPC29531
0.8785	High Similarity	NPC471563
0.8743	High Similarity	NPC50548
0.8689	High Similarity	NPC144314
0.8649	High Similarity	NPC242728
0.8634	High Similarity	NPC149962
0.8495	Intermediate Similarity	NPC123859
0.8415	Intermediate Similarity	NPC473378
0.8415	Intermediate Similarity	NPC473407
0.822	Intermediate Similarity	NPC473460
0.8202	Intermediate Similarity	NPC155506
0.8202	Intermediate Similarity	NPC159767
0.814	Intermediate Similarity	NPC56635
0.8101	Intermediate Similarity	NPC473354
0.8087	Intermediate Similarity	NPC294951
0.8083	Intermediate Similarity	NPC473422
0.8043	Intermediate Similarity	NPC315542
0.804	Intermediate Similarity	NPC471531
0.8033	Intermediate Similarity	NPC471526
0.8023	Intermediate Similarity	NPC294516
0.8023	Intermediate Similarity	NPC107938
0.801	Intermediate Similarity	NPC471561
0.8	Intermediate Similarity	NPC473402
0.8	Intermediate Similarity	NPC476227
0.8	Intermediate Similarity	NPC26108
0.7989	Intermediate Similarity	NPC230611
0.7967	Intermediate Similarity	NPC45037
0.7944	Intermediate Similarity	NPC306804
0.7944	Intermediate Similarity	NPC273755
0.7944	Intermediate Similarity	NPC137627
0.7901	Intermediate Similarity	NPC279871
0.788	Intermediate Similarity	NPC476321
0.7877	Intermediate Similarity	NPC186617
0.7872	Intermediate Similarity	NPC473305
0.7872	Intermediate Similarity	NPC163961
0.7857	Intermediate Similarity	NPC50016
0.7849	Intermediate Similarity	NPC233702
0.7839	Intermediate Similarity	NPC471532
0.7833	Intermediate Similarity	NPC196091
0.7833	Intermediate Similarity	NPC40234
0.7833	Intermediate Similarity	NPC471568
0.7833	Intermediate Similarity	NPC473693
0.7796	Intermediate Similarity	NPC471050
0.7796	Intermediate Similarity	NPC471048
0.7796	Intermediate Similarity	NPC471049
0.779	Intermediate Similarity	NPC89831
0.7784	Intermediate Similarity	NPC287757
0.7784	Intermediate Similarity	NPC319320
0.7772	Intermediate Similarity	NPC269750
0.7772	Intermediate Similarity	NPC475421
0.7772	Intermediate Similarity	NPC194671
0.7709	Intermediate Similarity	NPC472923
0.7667	Intermediate Similarity	NPC254700
0.7667	Intermediate Similarity	NPC304074
0.7667	Intermediate Similarity	NPC290755
0.7667	Intermediate Similarity	NPC471771
0.7663	Intermediate Similarity	NPC196243
0.7647	Intermediate Similarity	NPC470903
0.7647	Intermediate Similarity	NPC470112
0.7647	Intermediate Similarity	NPC167763
0.7637	Intermediate Similarity	NPC46009
0.7632	Intermediate Similarity	NPC124626
0.7616	Intermediate Similarity	NPC16188
0.7611	Intermediate Similarity	NPC63931
0.7611	Intermediate Similarity	NPC223207
0.7566	Intermediate Similarity	NPC299806
0.7541	Intermediate Similarity	NPC475204
0.7541	Intermediate Similarity	NPC475123
0.7527	Intermediate Similarity	NPC473502
0.7527	Intermediate Similarity	NPC141957
0.7514	Intermediate Similarity	NPC471165
0.75	Intermediate Similarity	NPC202198
0.7487	Intermediate Similarity	NPC94862
0.7486	Intermediate Similarity	NPC324081
0.7474	Intermediate Similarity	NPC302715
0.7474	Intermediate Similarity	NPC229234
0.7473	Intermediate Similarity	NPC61004
0.7471	Intermediate Similarity	NPC9373
0.7471	Intermediate Similarity	NPC5462
0.7459	Intermediate Similarity	NPC248670
0.7456	Intermediate Similarity	NPC6913
0.7446	Intermediate Similarity	NPC42549
0.7446	Intermediate Similarity	NPC256012
0.7446	Intermediate Similarity	NPC268503
0.7446	Intermediate Similarity	NPC250846
0.7446	Intermediate Similarity	NPC276506
0.7446	Intermediate Similarity	NPC198254
0.7446	Intermediate Similarity	NPC240841
0.7446	Intermediate Similarity	NPC274198
0.7446	Intermediate Similarity	NPC317272
0.7444	Intermediate Similarity	NPC475544
0.7444	Intermediate Similarity	NPC469243
0.7442	Intermediate Similarity	NPC66518
0.7432	Intermediate Similarity	NPC328649
0.7418	Intermediate Similarity	NPC158900
0.7409	Intermediate Similarity	NPC61332
0.7409	Intermediate Similarity	NPC240130
0.7399	Intermediate Similarity	NPC222039
0.7399	Intermediate Similarity	NPC100478
0.7396	Intermediate Similarity	NPC4910
0.7381	Intermediate Similarity	NPC244866
0.7371	Intermediate Similarity	NPC248822
0.736	Intermediate Similarity	NPC281629
0.736	Intermediate Similarity	NPC471592
0.7345	Intermediate Similarity	NPC153644
0.7326	Intermediate Similarity	NPC476989
0.7321	Intermediate Similarity	NPC114102
0.7316	Intermediate Similarity	NPC473404
0.7306	Intermediate Similarity	NPC329731
0.7303	Intermediate Similarity	NPC262166
0.7296	Intermediate Similarity	NPC65714
0.7288	Intermediate Similarity	NPC277857
0.7288	Intermediate Similarity	NPC473491
0.7288	Intermediate Similarity	NPC115144
0.7278	Intermediate Similarity	NPC214869
0.7278	Intermediate Similarity	NPC470392
0.7264	Intermediate Similarity	NPC311357
0.7263	Intermediate Similarity	NPC478189
0.7259	Intermediate Similarity	NPC184933
0.7259	Intermediate Similarity	NPC59827
0.7257	Intermediate Similarity	NPC81026
0.7255	Intermediate Similarity	NPC478005
0.725	Intermediate Similarity	NPC469689
0.725	Intermediate Similarity	NPC471031
0.725	Intermediate Similarity	NPC477551
0.7247	Intermediate Similarity	NPC24233
0.7247	Intermediate Similarity	NPC428
0.7247	Intermediate Similarity	NPC147390
0.7247	Intermediate Similarity	NPC476571
0.7247	Intermediate Similarity	NPC246587
0.7247	Intermediate Similarity	NPC135538
0.7245	Intermediate Similarity	NPC318805
0.7245	Intermediate Similarity	NPC41122
0.7234	Intermediate Similarity	NPC158277
0.7234	Intermediate Similarity	NPC136797
0.7232	Intermediate Similarity	NPC132771
0.7232	Intermediate Similarity	NPC245974
0.7225	Intermediate Similarity	NPC329816
0.7222	Intermediate Similarity	NPC127402
0.7222	Intermediate Similarity	NPC473371
0.7222	Intermediate Similarity	NPC473580
0.7217	Intermediate Similarity	NPC470846
0.7216	Intermediate Similarity	NPC247298
0.7213	Intermediate Similarity	NPC241794
0.7207	Intermediate Similarity	NPC261934
0.7207	Intermediate Similarity	NPC182119
0.7207	Intermediate Similarity	NPC5194
0.72	Intermediate Similarity	NPC266741
0.7196	Intermediate Similarity	NPC475215
0.7196	Intermediate Similarity	NPC108434
0.7194	Intermediate Similarity	NPC477526
0.7191	Intermediate Similarity	NPC179825
0.7191	Intermediate Similarity	NPC191376
0.7191	Intermediate Similarity	NPC321505
0.719	Intermediate Similarity	NPC82056
0.7181	Intermediate Similarity	NPC66573
0.7179	Intermediate Similarity	NPC102959
0.7173	Intermediate Similarity	NPC153554
0.7167	Intermediate Similarity	NPC39431
0.7164	Intermediate Similarity	NPC475654
0.716	Intermediate Similarity	NPC195749
0.716	Intermediate Similarity	NPC241354
0.716	Intermediate Similarity	NPC35961
0.716	Intermediate Similarity	NPC52029
0.7151	Intermediate Similarity	NPC302597
0.7151	Intermediate Similarity	NPC471032
0.7151	Intermediate Similarity	NPC470935
0.715	Intermediate Similarity	NPC326333
0.715	Intermediate Similarity	NPC477552
0.715	Intermediate Similarity	NPC293624
0.715	Intermediate Similarity	NPC477527
0.715	Intermediate Similarity	NPC477550
0.7143	Intermediate Similarity	NPC60516
0.7143	Intermediate Similarity	NPC212699
0.7143	Intermediate Similarity	NPC207675
0.7136	Intermediate Similarity	NPC148124
0.7135	Intermediate Similarity	NPC135006
0.7135	Intermediate Similarity	NPC313737
0.7135	Intermediate Similarity	NPC6854
0.7135	Intermediate Similarity	NPC73555
0.7135	Intermediate Similarity	NPC285078
0.7127	Intermediate Similarity	NPC476268
0.7126	Intermediate Similarity	NPC231572
0.7121	Intermediate Similarity	NPC314083
0.712	Intermediate Similarity	NPC119652
0.712	Intermediate Similarity	NPC97526
0.7118	Intermediate Similarity	NPC45191
0.7118	Intermediate Similarity	NPC257390
0.7114	Intermediate Similarity	NPC267414
0.7113	Intermediate Similarity	NPC102760
0.7113	Intermediate Similarity	NPC30779
0.7111	Intermediate Similarity	NPC56685
0.711	Intermediate Similarity	NPC242159
0.711	Intermediate Similarity	NPC313694

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC64140 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	145
0.1-0.2	527
0.2-0.3	890
0.3-0.4	1976
0.4-0.5	2423
0.5-0.6	2240
0.6-0.7	886
0.7-0.8	70
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
0.8043	Intermediate Similarity	NPD6851	Approved
0.8043	Intermediate Similarity	NPD6853	Approved
0.8033	Intermediate Similarity	NPD7132	Clinical (unspecified phase)
0.8022	Intermediate Similarity	NPD6297	Approved
0.7933	Intermediate Similarity	NPD7608	Discontinued
0.7907	Intermediate Similarity	NPD7131	Phase 3
0.7853	Intermediate Similarity	NPD7667	Clinical (unspecified phase)
0.7796	Intermediate Similarity	NPD7281	Phase 3
0.7796	Intermediate Similarity	NPD7280	Phase 3
0.7647	Intermediate Similarity	NPD7596	Clinical (unspecified phase)
0.7592	Intermediate Similarity	NPD6377	Clinical (unspecified phase)
0.7473	Intermediate Similarity	NPD8245	Clinical (unspecified phase)
0.7462	Intermediate Similarity	NPD7810	Phase 3
0.7462	Intermediate Similarity	NPD7811	Phase 3
0.7461	Intermediate Similarity	NPD5525	Clinical (unspecified phase)
0.7444	Intermediate Similarity	NPD5772	Approved
0.7444	Intermediate Similarity	NPD5773	Approved
0.7436	Intermediate Similarity	NPD4413	Clinical (unspecified phase)
0.7401	Intermediate Similarity	NPD6662	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD7484	Phase 3
0.7391	Intermediate Similarity	NPD7485	Phase 3
0.7389	Intermediate Similarity	NPD7945	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7109	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7110	Phase 1
0.7316	Intermediate Similarity	NPD7038	Approved
0.7316	Intermediate Similarity	NPD7039	Approved
0.7282	Intermediate Similarity	NPD7827	Phase 1
0.7278	Intermediate Similarity	NPD5745	Approved
0.725	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7249	Intermediate Similarity	NPD5312	Approved
0.7249	Intermediate Similarity	NPD5313	Approved
0.7243	Intermediate Similarity	NPD7201	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD7607	Clinical (unspecified phase)
0.7238	Intermediate Similarity	NPD7118	Clinical (unspecified phase)
0.7238	Intermediate Similarity	NPD6386	Approved
0.7238	Intermediate Similarity	NPD6385	Approved
0.7222	Intermediate Similarity	NPD824	Approved
0.7216	Intermediate Similarity	NPD5241	Discontinued
0.7202	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7198	Intermediate Similarity	NPD8019	Approved
0.7191	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7191	Intermediate Similarity	NPD3146	Approved
0.7191	Intermediate Similarity	NPD1754	Clinical (unspecified phase)
0.7182	Intermediate Similarity	NPD6876	Approved
0.7182	Intermediate Similarity	NPD6875	Approved
0.7179	Intermediate Similarity	NPD7291	Discontinued
0.716	Intermediate Similarity	NPD5746	Approved
0.7158	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.7128	Intermediate Similarity	NPD5137	Approved
0.7127	Intermediate Similarity	NPD3455	Phase 2
0.7118	Intermediate Similarity	NPD5718	Phase 2
0.7107	Intermediate Similarity	NPD2488	Approved
0.7107	Intermediate Similarity	NPD2490	Approved
0.7101	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD4123	Phase 3
0.7076	Intermediate Similarity	NPD2674	Phase 3
0.7075	Intermediate Similarity	NPD8318	Clinical (unspecified phase)
0.7065	Intermediate Similarity	NPD7972	Discontinued
0.7059	Intermediate Similarity	NPD5677	Discontinued
0.7045	Intermediate Similarity	NPD3655	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD2493	Approved
0.7044	Intermediate Similarity	NPD2494	Approved
0.7043	Intermediate Similarity	NPD8031	Discontinued
0.7029	Intermediate Similarity	NPD7450	Phase 2
0.7027	Intermediate Similarity	NPD5967	Approved
0.7026	Intermediate Similarity	NPD8054	Approved
0.7026	Intermediate Similarity	NPD8053	Approved
0.702	Intermediate Similarity	NPD6504	Approved
0.702	Intermediate Similarity	NPD6505	Approved
0.7014	Intermediate Similarity	NPD8149	Discontinued
0.701	Intermediate Similarity	NPD3936	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD6860	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD4162	Approved
0.7005	Intermediate Similarity	NPD8303	Discontinued
0.6984	Remote Similarity	NPD7315	Approved
0.6978	Remote Similarity	NPD3686	Approved
0.6978	Remote Similarity	NPD3687	Approved
0.6974	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6973	Remote Similarity	NPD2977	Approved
0.6973	Remote Similarity	NPD2978	Approved
0.6961	Remote Similarity	NPD3450	Approved
0.6961	Remote Similarity	NPD3452	Approved
0.6952	Remote Similarity	NPD8005	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD7153	Discontinued
0.6943	Remote Similarity	NPD5484	Approved
0.6943	Remote Similarity	NPD5485	Approved
0.6942	Remote Similarity	NPD4583	Approved
0.6942	Remote Similarity	NPD4040	Phase 1
0.6942	Remote Similarity	NPD4582	Approved
0.6931	Remote Similarity	NPD6107	Approved
0.6927	Remote Similarity	NPD3692	Discontinued
0.6927	Remote Similarity	NPD2219	Phase 1
0.6923	Remote Similarity	NPD2122	Discontinued
0.6919	Remote Similarity	NPD7906	Approved
0.6919	Remote Similarity	NPD3145	Approved
0.6919	Remote Similarity	NPD3144	Approved
0.6919	Remote Similarity	NPD4435	Approved
0.691	Remote Similarity	NPD3060	Approved
0.691	Remote Similarity	NPD2976	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD3536	Discontinued
0.6906	Remote Similarity	NPD4739	Approved
0.6902	Remote Similarity	NPD6502	Phase 2
0.6902	Remote Similarity	NPD4675	Approved
0.6902	Remote Similarity	NPD4678	Approved
0.6902	Remote Similarity	NPD1337	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD555	Phase 2
0.6893	Remote Similarity	NPD5865	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD3656	Approved
0.6893	Remote Similarity	NPD4002	Approved
0.6893	Remote Similarity	NPD4004	Approved
0.6891	Remote Similarity	NPD42	Phase 2
0.6891	Remote Similarity	NPD6042	Phase 2
0.6879	Remote Similarity	NPD259	Phase 1
0.6872	Remote Similarity	NPD5192	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD6331	Phase 2
0.6872	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.6869	Remote Similarity	NPD4434	Approved
0.6868	Remote Similarity	NPD7527	Clinical (unspecified phase)
0.6868	Remote Similarity	NPD7526	Approved
0.6868	Remote Similarity	NPD52	Approved
0.6868	Remote Similarity	NPD3647	Clinical (unspecified phase)
0.6865	Remote Similarity	NPD6677	Suspended
0.6865	Remote Similarity	NPD6873	Phase 2
0.6863	Remote Similarity	NPD7565	Approved
0.6862	Remote Similarity	NPD7833	Phase 2
0.6862	Remote Similarity	NPD7831	Phase 2
0.6862	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6862	Remote Similarity	NPD8070	Approved
0.6862	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD4579	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD2653	Approved
0.6854	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD6618	Phase 2
0.6847	Remote Similarity	NPD2974	Approved
0.6847	Remote Similarity	NPD2973	Approved
0.6847	Remote Similarity	NPD2975	Approved
0.6839	Remote Similarity	NPD7177	Discontinued
0.6836	Remote Similarity	NPD2239	Approved
0.6836	Remote Similarity	NPD2240	Approved
0.6834	Remote Similarity	NPD4157	Discontinued
0.6834	Remote Similarity	NPD7243	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD7669	Phase 3
0.6831	Remote Similarity	NPD3640	Phase 3
0.6831	Remote Similarity	NPD3639	Approved
0.6831	Remote Similarity	NPD1670	Discontinued
0.6831	Remote Similarity	NPD3641	Approved
0.6828	Remote Similarity	NPD7495	Discontinued
0.6806	Remote Similarity	NPD4166	Phase 2
0.6796	Remote Similarity	NPD6783	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD6666	Approved
0.6796	Remote Similarity	NPD6667	Approved
0.6793	Remote Similarity	NPD4210	Discontinued
0.6791	Remote Similarity	NPD5563	Clinical (unspecified phase)
0.6789	Remote Similarity	NPD6746	Phase 2
0.6784	Remote Similarity	NPD6089	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD8103	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD6584	Phase 3
0.6784	Remote Similarity	NPD3857	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD2245	Discovery
0.6776	Remote Similarity	NPD7047	Phase 3
0.6776	Remote Similarity	NPD6390	Discontinued
0.6776	Remote Similarity	NPD1975	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD6072	Discontinued
0.6771	Remote Similarity	NPD8051	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD5441	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD5557	Phase 1
0.6765	Remote Similarity	NPD3125	Approved
0.6765	Remote Similarity	NPD5564	Approved
0.6748	Remote Similarity	NPD4580	Approved
0.6746	Remote Similarity	NPD7174	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD8161	Suspended
0.6744	Remote Similarity	NPD9569	Approved
0.6743	Remote Similarity	NPD6997	Phase 2
0.6743	Remote Similarity	NPD826	Approved
0.6743	Remote Similarity	NPD825	Approved
0.6742	Remote Similarity	NPD6032	Approved
0.6742	Remote Similarity	NPD2161	Phase 2
0.674	Remote Similarity	NPD8323	Discontinued
0.6738	Remote Similarity	NPD5356	Approved
0.6738	Remote Similarity	NPD5355	Approved
0.6737	Remote Similarity	NPD6862	Phase 2
0.6736	Remote Similarity	NPD27	Approved
0.6736	Remote Similarity	NPD2489	Approved
0.6723	Remote Similarity	NPD6896	Approved
0.6723	Remote Similarity	NPD6895	Approved
0.6722	Remote Similarity	NPD4237	Approved
0.6722	Remote Similarity	NPD4236	Phase 3
0.6721	Remote Similarity	NPD1771	Clinical (unspecified phase)
0.6718	Remote Similarity	NPD3933	Discontinued
0.6718	Remote Similarity	NPD5096	Phase 3
0.6718	Remote Similarity	NPD5095	Phase 3
0.6717	Remote Similarity	NPD2971	Approved
0.6717	Remote Similarity	NPD2968	Approved
0.6703	Remote Similarity	NPD4124	Clinical (unspecified phase)
0.6702	Remote Similarity	NPD6668	Clinical (unspecified phase)
0.6702	Remote Similarity	NPD4666	Phase 3
0.6702	Remote Similarity	NPD2904	Discontinued
0.6685	Remote Similarity	NPD5481	Discontinued
0.6685	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD7303	Discontinued

Structure

NPC64140 OpenBabel07101718242D 60 64 0 0 1 0 0 0 0 0999 V2000 2.7897 3.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 -4.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5482 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3365 -3.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2068 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 -1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 -2.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 0.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7989 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 -0.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 -1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0949 1.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6509 0.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9469 0.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0228 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0949 -2.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0228 1.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6509 -1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 2.3408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7897 -3.3246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8110 -2.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7989 -1.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 1.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 -0.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 0.9245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2429 -1.9083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3365 0.9245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3365 -1.9083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6844 0.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5029 -1.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5029 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 0.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7989 1.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7585 2.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 1.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6105 -2.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 -3.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5794 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 2.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7585 -3.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6105 1.6781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5794 -0.9838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 -2.6619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 -0.7932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3548 -1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6509 0.9245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7989 2.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0950 3.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3365 2.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 -3.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4844 -4.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5482 0.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 -1.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3548 0.0593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 -0.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 5 48 1 0 0 0 0 6 59 1 0 0 0 0 7 11 1 0 0 0 0 7 24 2 0 0 0 0 8 12 2 0 0 0 0 8 24 1 0 0 0 0 9 14 2 0 0 0 0 9 26 1 0 0 0 0 10 15 2 0 0 0 0 10 25 1 0 0 0 0 11 27 2 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 14 32 1 0 0 0 0 15 34 1 0 0 0 0 16 36 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 25 2 0 0 0 0 20 33 1 0 0 0 0 21 26 2 0 0 0 0 21 35 1 0 0 0 0 22 1 1 6 0 0 0 22 37 1 0 0 0 0 22 43 1 0 0 0 0 23 2 1 1 0 0 0 23 40 1 0 0 0 0 23 44 1 0 0 0 0 27 60 1 0 0 0 0 28 13 1 1 0 0 0 28 41 1 0 0 0 0 28 45 1 0 0 0 0 29 18 1 1 0 0 0 29 39 1 0 0 0 0 29 46 1 0 0 0 0 30 19 1 1 0 0 0 30 38 1 0 0 0 0 30 47 1 0 0 0 0 31 17 1 1 0 0 0 31 42 1 0 0 0 0 31 48 1 0 0 0 0 32 35 2 0 0 0 0 32 49 1 0 0 0 0 33 34 2 0 0 0 0 33 50 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 51 2 0 0 0 0 36 52 1 0 0 0 0 37 45 2 3 0 0 0 37 53 1 0 0 0 0 38 43 2 3 0 0 0 38 54 1 0 0 0 0 39 44 2 3 0 0 0 39 55 1 0 0 0 0 40 48 1 0 0 0 0 40 56 2 0 0 0 0 41 46 1 0 0 0 0 41 57 2 0 0 0 0 42 47 1 0 0 0 0 42 58 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	52944621
ChEMBL	CHEMBL1288984
ZINC

Physicochemical Properties

Molecular Weight:	830.35
ALogP:	-4.1146
MLogP:	4.1
XLogP:	1.981
# Rotatable Bonds:	18
Polar Surface Area:	254.92
# H-Bond Aceptor:	14
# H-Bond Donor:	6
# Rings:	4
# Heavy Atoms:	60

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