NPASS Natural Product

Natural Product: NPC329640

Natural Product ID:	NPC329640
Common Name:	Pervilleine C
IUPAC Name:	[(3S,6S)-8-methyl-6-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
Synonyms:	Pervilleine C
Molecular Formula:	C32H39NO10
Standard InCHIKey:	QRMASVGVVOOIOZ-DRDSSUTESA-N
Standard InCHI:	InChI=1S/C32H39NO10/c1-33-21-16-22(42-29(34)10-8-19-12-25(36-2)31(40-6)26(13-19)37-3)18-23(33)24(17-21)43-30(35)11-9-20-14-27(38-4)32(41-7)28(15-20)39-5/h8-15,21-24H,16-18H2,1-7H3/b10-8+,11-9+/t21?,22-,23?,24-/m0/s1
Canonical SMILES:	COc1cc(/C=C/C(=O)O[C@H]2CC3C[C@@H](C(C2)N3C)OC(=O)/C=C/c2cc(OC)c(c(c2)OC)OC)cc(c1OC)OC
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
NPO33258	erythroxylum pervillei	Species	Erythroxylaceae	Eukaryota				PMID[11754602]

Biological Activity

Activity Type	# Activity
ED50	8
IC50	3

Activity Type	# Activity
Cell Line	6
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		ED50	=	0.1	ug/ml	22194678
NPT91	Cell Line	KB	Homo sapiens	ED50	=	2.2	ug/ml	9873651
NPT2345	Cell Line	SW626	Homo sapiens	ED50	=	1.4	ug/ml	DrugMatrix in vitro pharmacology data
NPT146	Cell Line	SK-OV-3	Homo sapiens	IC50	=	2800	nM	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		ED50	=	9	ug/ml	24359277
NPT2	Others	Unspecified		ED50	=	2.8	ug/ml	18715034
NPT858	Cell Line	LNCaP	Homo sapiens	ED50	>	20	ug/ml	17060530
NPT1034	Cell Line	Lu1	Homo sapiens	ED50	=	2.3	ug/ml	24467317
NPT2	Others	Unspecified		IC50	=	80	nM	10.6019/CHEMBL1201861
NPT2	Others	Unspecified		IC50	>	10000	nM	PubChem BioAssay data set
NPT1851	Cell Line	Col2	Homo sapiens	ED50	=	4.1	ug/ml	2832544

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 NPC329640 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	170
0.1-0.2	976
0.2-0.3	2979
0.3-0.4	8146
0.4-0.5	4765
0.5-0.6	5315
0.6-0.7	7450
0.7-0.8	1080
0.8-0.85	2
0.85-0.9	2
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9673	High Similarity	NPC329717
0.9419	High Similarity	NPC474858
0.9245	High Similarity	NPC329992
0.9074	High Similarity	NPC329816
0.8963	High Similarity	NPC473562
0.8679	High Similarity	NPC26353
0.8412	Intermediate Similarity	NPC475566
0.8072	Intermediate Similarity	NPC35345
0.7947	Intermediate Similarity	NPC307042
0.7947	Intermediate Similarity	NPC79184
0.7888	Intermediate Similarity	NPC102934
0.7888	Intermediate Similarity	NPC252402
0.7888	Intermediate Similarity	NPC182119
0.784	Intermediate Similarity	NPC283839
0.784	Intermediate Similarity	NPC90896
0.7815	Intermediate Similarity	NPC210674
0.7806	Intermediate Similarity	NPC224941
0.7806	Intermediate Similarity	NPC311430
0.7772	Intermediate Similarity	NPC202771
0.7772	Intermediate Similarity	NPC2173
0.7772	Intermediate Similarity	NPC328700
0.7772	Intermediate Similarity	NPC119818
0.777	Intermediate Similarity	NPC288238
0.7756	Intermediate Similarity	NPC143895
0.7756	Intermediate Similarity	NPC113236
0.7756	Intermediate Similarity	NPC214036
0.7751	Intermediate Similarity	NPC180306
0.7748	Intermediate Similarity	NPC194841
0.7742	Intermediate Similarity	NPC309744
0.7712	Intermediate Similarity	NPC476399
0.7697	Intermediate Similarity	NPC289967
0.7697	Intermediate Similarity	NPC477378
0.7697	Intermediate Similarity	NPC475229
0.7697	Intermediate Similarity	NPC472612
0.7697	Intermediate Similarity	NPC472611
0.7692	Intermediate Similarity	NPC218614
0.7688	Intermediate Similarity	NPC244338
0.7679	Intermediate Similarity	NPC158900
0.7662	Intermediate Similarity	NPC118419
0.7654	Intermediate Similarity	NPC141440
0.7651	Intermediate Similarity	NPC169742
0.7651	Intermediate Similarity	NPC477377
0.765	Intermediate Similarity	NPC83019
0.7643	Intermediate Similarity	NPC471719
0.764	Intermediate Similarity	NPC297342
0.764	Intermediate Similarity	NPC110337
0.7636	Intermediate Similarity	NPC270811
0.7636	Intermediate Similarity	NPC471073
0.7628	Intermediate Similarity	NPC11147
0.7628	Intermediate Similarity	NPC309953
0.7625	Intermediate Similarity	NPC473792
0.7625	Intermediate Similarity	NPC473873
0.7622	Intermediate Similarity	NPC477374
0.7622	Intermediate Similarity	NPC106138
0.7622	Intermediate Similarity	NPC475250
0.7622	Intermediate Similarity	NPC477376
0.7622	Intermediate Similarity	NPC322426
0.7613	Intermediate Similarity	NPC5423
0.7607	Intermediate Similarity	NPC15577
0.76	Intermediate Similarity	NPC35680
0.76	Intermediate Similarity	NPC474470
0.76	Intermediate Similarity	NPC241704
0.7597	Intermediate Similarity	NPC19242
0.7596	Intermediate Similarity	NPC204580
0.7593	Intermediate Similarity	NPC216819
0.7593	Intermediate Similarity	NPC262182
0.7593	Intermediate Similarity	NPC83743
0.7593	Intermediate Similarity	NPC287615
0.7582	Intermediate Similarity	NPC474651
0.7582	Intermediate Similarity	NPC474623
0.758	Intermediate Similarity	NPC469808
0.7576	Intermediate Similarity	NPC316989
0.7572	Intermediate Similarity	NPC75958
0.7568	Intermediate Similarity	NPC222175
0.7566	Intermediate Similarity	NPC9891
0.7566	Intermediate Similarity	NPC112571
0.7566	Intermediate Similarity	NPC186845
0.7566	Intermediate Similarity	NPC285725
0.7566	Intermediate Similarity	NPC88297
0.7566	Intermediate Similarity	NPC50683
0.7566	Intermediate Similarity	NPC127604
0.7564	Intermediate Similarity	NPC233018
0.7564	Intermediate Similarity	NPC36437
0.7564	Intermediate Similarity	NPC241341
0.7561	Intermediate Similarity	NPC187398
0.7561	Intermediate Similarity	NPC327352
0.7561	Intermediate Similarity	NPC93924
0.7561	Intermediate Similarity	NPC476348
0.7561	Intermediate Similarity	NPC477375
0.7561	Intermediate Similarity	NPC198129
0.7561	Intermediate Similarity	NPC252281
0.7558	Intermediate Similarity	NPC57812
0.7558	Intermediate Similarity	NPC474324
0.7558	Intermediate Similarity	NPC252960
0.7554	Intermediate Similarity	NPC46744
0.7554	Intermediate Similarity	NPC70290
0.7554	Intermediate Similarity	NPC14622
0.7554	Intermediate Similarity	NPC124302
0.7554	Intermediate Similarity	NPC73020
0.7554	Intermediate Similarity	NPC215098
0.7548	Intermediate Similarity	NPC469698
0.7548	Intermediate Similarity	NPC473412
0.7532	Intermediate Similarity	NPC252107
0.7532	Intermediate Similarity	NPC220923
0.7532	Intermediate Similarity	NPC470707
0.7532	Intermediate Similarity	NPC286843
0.7532	Intermediate Similarity	NPC11453
0.7531	Intermediate Similarity	NPC110063
0.7516	Intermediate Similarity	NPC474600
0.7516	Intermediate Similarity	NPC230698
0.7516	Intermediate Similarity	NPC196609
0.7516	Intermediate Similarity	NPC135127
0.7516	Intermediate Similarity	NPC278469
0.7516	Intermediate Similarity	NPC251454
0.7516	Intermediate Similarity	NPC73883
0.7516	Intermediate Similarity	NPC277042
0.7516	Intermediate Similarity	NPC255817
0.7516	Intermediate Similarity	NPC193722
0.7516	Intermediate Similarity	NPC205178
0.7516	Intermediate Similarity	NPC145769
0.7516	Intermediate Similarity	NPC67467
0.7516	Intermediate Similarity	NPC136330
0.7515	Intermediate Similarity	NPC176903
0.7515	Intermediate Similarity	NPC30688
0.7514	Intermediate Similarity	NPC475845
0.7514	Intermediate Similarity	NPC244554
0.7514	Intermediate Similarity	NPC32154
0.7514	Intermediate Similarity	NPC473748
0.75	Intermediate Similarity	NPC245120
0.75	Intermediate Similarity	NPC214239
0.75	Intermediate Similarity	NPC27352
0.75	Intermediate Similarity	NPC137669
0.75	Intermediate Similarity	NPC476347
0.7487	Intermediate Similarity	NPC473660
0.7485	Intermediate Similarity	NPC473934
0.7485	Intermediate Similarity	NPC476434
0.7484	Intermediate Similarity	NPC865
0.7484	Intermediate Similarity	NPC126206
0.7483	Intermediate Similarity	NPC279379
0.7473	Intermediate Similarity	NPC72788
0.7473	Intermediate Similarity	NPC314100
0.7473	Intermediate Similarity	NPC120671
0.7473	Intermediate Similarity	NPC226652
0.7471	Intermediate Similarity	NPC474708
0.7471	Intermediate Similarity	NPC125495
0.747	Intermediate Similarity	NPC205727
0.747	Intermediate Similarity	NPC21184
0.747	Intermediate Similarity	NPC470934
0.747	Intermediate Similarity	NPC120426
0.747	Intermediate Similarity	NPC294522
0.747	Intermediate Similarity	NPC188393
0.7468	Intermediate Similarity	NPC328682
0.7468	Intermediate Similarity	NPC211386
0.7468	Intermediate Similarity	NPC72796
0.7468	Intermediate Similarity	NPC31707
0.7468	Intermediate Similarity	NPC99078
0.7468	Intermediate Similarity	NPC54321
0.7468	Intermediate Similarity	NPC82862
0.7468	Intermediate Similarity	NPC44245
0.7468	Intermediate Similarity	NPC222127
0.7468	Intermediate Similarity	NPC281864
0.7468	Intermediate Similarity	NPC234865
0.7455	Intermediate Similarity	NPC261122
0.7455	Intermediate Similarity	NPC3460
0.7455	Intermediate Similarity	NPC300262
0.7455	Intermediate Similarity	NPC210611
0.7455	Intermediate Similarity	NPC199311
0.7455	Intermediate Similarity	NPC215095
0.7455	Intermediate Similarity	NPC201148
0.7455	Intermediate Similarity	NPC28651
0.7455	Intermediate Similarity	NPC192763
0.7455	Intermediate Similarity	NPC80732
0.7455	Intermediate Similarity	NPC478237
0.7453	Intermediate Similarity	NPC224876
0.7453	Intermediate Similarity	NPC83375
0.7452	Intermediate Similarity	NPC167096
0.744	Intermediate Similarity	NPC475141
0.7439	Intermediate Similarity	NPC40222
0.7439	Intermediate Similarity	NPC268515
0.7432	Intermediate Similarity	NPC277460
0.743	Intermediate Similarity	NPC299990
0.743	Intermediate Similarity	NPC73492
0.7429	Intermediate Similarity	NPC198498
0.7429	Intermediate Similarity	NPC63646
0.7429	Intermediate Similarity	NPC276890
0.7429	Intermediate Similarity	NPC317145
0.7429	Intermediate Similarity	NPC227060
0.7429	Intermediate Similarity	NPC317439
0.7429	Intermediate Similarity	NPC115284
0.7429	Intermediate Similarity	NPC10908
0.7429	Intermediate Similarity	NPC76682
0.7427	Intermediate Similarity	NPC173726
0.7427	Intermediate Similarity	NPC241600
0.7423	Intermediate Similarity	NPC326144
0.7421	Intermediate Similarity	NPC471664
0.7421	Intermediate Similarity	NPC471665
0.7421	Intermediate Similarity	NPC193528
0.7417	Intermediate Similarity	NPC261661
0.7416	Intermediate Similarity	NPC220961
0.741	Intermediate Similarity	NPC85141

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC329640 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	132
0.1-0.2	563
0.2-0.3	1019
0.3-0.4	2257
0.4-0.5	2519
0.5-0.6	1639
0.6-0.7	912
0.7-0.8	112
0.8-0.85	8
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8438	Intermediate Similarity	NPD5353	Approved
0.8247	Intermediate Similarity	NPD4236	Phase 3
0.8247	Intermediate Similarity	NPD4237	Approved
0.8038	Intermediate Similarity	NPD5297	Approved
0.8025	Intermediate Similarity	NPD6385	Approved
0.8025	Intermediate Similarity	NPD6386	Approved
0.8025	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD5677	Discontinued
0.7976	Intermediate Similarity	NPD5242	Approved
0.7901	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7816	Intermediate Similarity	NPD7549	Discontinued
0.7772	Intermediate Similarity	NPD5005	Approved
0.7772	Intermediate Similarity	NPD5006	Approved
0.773	Intermediate Similarity	NPD4210	Discontinued
0.7725	Intermediate Similarity	NPD5019	Clinical (unspecified phase)
0.7716	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD6621	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD6783	Clinical (unspecified phase)
0.7625	Intermediate Similarity	NPD7466	Approved
0.7605	Intermediate Similarity	NPD5772	Approved
0.7605	Intermediate Similarity	NPD5773	Approved
0.7574	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7554	Intermediate Similarity	NPD4420	Approved
0.7531	Intermediate Similarity	NPD7124	Phase 2
0.753	Intermediate Similarity	NPD4675	Approved
0.753	Intermediate Similarity	NPD4678	Approved
0.7516	Intermediate Similarity	NPD2492	Phase 1
0.7514	Intermediate Similarity	NPD4481	Phase 3
0.75	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD8156	Discontinued
0.7484	Intermediate Similarity	NPD5718	Phase 2
0.7468	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD7945	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD7447	Phase 1
0.7436	Intermediate Similarity	NPD3532	Approved
0.7436	Intermediate Similarity	NPD3531	Approved
0.7436	Intermediate Similarity	NPD3530	Approved
0.7429	Intermediate Similarity	NPD8252	Approved
0.7429	Intermediate Similarity	NPD8099	Discontinued
0.7429	Intermediate Similarity	NPD8251	Approved
0.7412	Intermediate Similarity	NPD6788	Approved
0.7378	Intermediate Similarity	NPD7213	Phase 3
0.7378	Intermediate Similarity	NPD7212	Phase 2
0.736	Intermediate Similarity	NPD7039	Approved
0.736	Intermediate Similarity	NPD7038	Approved
0.7358	Intermediate Similarity	NPD2200	Suspended
0.7358	Intermediate Similarity	NPD6111	Discontinued
0.7355	Intermediate Similarity	NPD3537	Clinical (unspecified phase)
0.7341	Intermediate Similarity	NPD6107	Approved
0.7312	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD7906	Approved
0.7305	Intermediate Similarity	NPD3686	Approved
0.7305	Intermediate Similarity	NPD3687	Approved
0.7294	Intermediate Similarity	NPD2978	Approved
0.7294	Intermediate Similarity	NPD2977	Approved
0.7284	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD6032	Approved
0.7267	Intermediate Similarity	NPD3454	Phase 3
0.7261	Intermediate Similarity	NPD3374	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD5241	Discontinued
0.7246	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD5177	Phase 3
0.7239	Intermediate Similarity	NPD3060	Approved
0.7239	Intermediate Similarity	NPD4162	Approved
0.7238	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD3383	Approved
0.7235	Intermediate Similarity	NPD3382	Approved
0.7235	Intermediate Similarity	NPD3384	Approved
0.7229	Intermediate Similarity	NPD3146	Approved
0.7229	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD4123	Phase 3
0.7229	Intermediate Similarity	NPD1424	Approved
0.7213	Intermediate Similarity	NPD7243	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD5746	Approved
0.7176	Intermediate Similarity	NPD6873	Phase 2
0.7174	Intermediate Similarity	NPD7235	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD4357	Discontinued
0.716	Intermediate Similarity	NPD7261	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD4005	Discontinued
0.7143	Intermediate Similarity	NPD8054	Approved
0.7143	Intermediate Similarity	NPD8053	Approved
0.7143	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD2122	Discontinued
0.7133	Intermediate Similarity	NPD1408	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD3536	Discontinued
0.7126	Intermediate Similarity	NPD4584	Approved
0.7119	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD5865	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD5745	Approved
0.7105	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD1653	Approved
0.7097	Intermediate Similarity	NPD7258	Clinical (unspecified phase)
0.7093	Intermediate Similarity	NPD6668	Clinical (unspecified phase)
0.7093	Intermediate Similarity	NPD4585	Approved
0.7089	Intermediate Similarity	NPD3027	Phase 3
0.7086	Intermediate Similarity	NPD7533	Approved
0.7086	Intermediate Similarity	NPD7534	Approved
0.7081	Intermediate Similarity	NPD4579	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD2981	Phase 2
0.7074	Intermediate Similarity	NPD5582	Discontinued
0.7073	Intermediate Similarity	NPD1372	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD1774	Approved
0.7049	Intermediate Similarity	NPD6851	Approved
0.7049	Intermediate Similarity	NPD6853	Approved
0.7048	Intermediate Similarity	NPD2219	Phase 1
0.7041	Intermediate Similarity	NPD5976	Discontinued
0.7039	Intermediate Similarity	NPD6382	Discontinued
0.7037	Intermediate Similarity	NPD6896	Approved
0.7037	Intermediate Similarity	NPD6895	Approved
0.7032	Intermediate Similarity	NPD2983	Phase 2
0.7032	Intermediate Similarity	NPD2982	Phase 2
0.7024	Intermediate Similarity	NPD3157	Approved
0.7024	Intermediate Similarity	NPD3158	Phase 1
0.7012	Intermediate Similarity	NPD7266	Discontinued
0.7012	Intermediate Similarity	NPD1375	Discontinued
0.7006	Intermediate Similarity	NPD3051	Approved
0.7006	Intermediate Similarity	NPD6667	Approved
0.7006	Intermediate Similarity	NPD6666	Approved
0.7006	Intermediate Similarity	NPD7018	Phase 2
0.6995	Remote Similarity	NPD4577	Approved
0.6995	Remote Similarity	NPD4578	Approved
0.6981	Remote Similarity	NPD3180	Approved
0.6981	Remote Similarity	NPD3179	Approved
0.6981	Remote Similarity	NPD2669	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD5089	Approved
0.6977	Remote Similarity	NPD5090	Approved
0.6975	Remote Similarity	NPD2653	Approved
0.6973	Remote Similarity	NPD4663	Approved
0.6966	Remote Similarity	NPD2970	Approved
0.6966	Remote Similarity	NPD2969	Approved
0.6964	Remote Similarity	NPD7837	Clinical (unspecified phase)
0.6963	Remote Similarity	NPD7565	Approved
0.6962	Remote Similarity	NPD3018	Phase 2
0.6954	Remote Similarity	NPD5978	Approved
0.6954	Remote Similarity	NPD3817	Phase 2
0.6954	Remote Similarity	NPD5977	Approved
0.6947	Remote Similarity	NPD2973	Approved
0.6947	Remote Similarity	NPD2974	Approved
0.6947	Remote Similarity	NPD2975	Approved
0.6946	Remote Similarity	NPD2677	Approved
0.6946	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD6030	Approved
0.6941	Remote Similarity	NPD6031	Approved
0.694	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.694	Remote Similarity	NPD3936	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD37	Approved
0.6935	Remote Similarity	NPD6842	Approved
0.6935	Remote Similarity	NPD6841	Approved
0.6935	Remote Similarity	NPD6843	Phase 3
0.6933	Remote Similarity	NPD5689	Approved
0.6933	Remote Similarity	NPD5688	Approved
0.6932	Remote Similarity	NPD5709	Phase 3
0.6928	Remote Similarity	NPD2654	Approved
0.6923	Remote Similarity	NPD7999	Approved
0.6923	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD4965	Approved
0.6914	Remote Similarity	NPD4966	Approved
0.6914	Remote Similarity	NPD4967	Phase 2
0.6914	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.691	Remote Similarity	NPD5711	Approved
0.691	Remote Similarity	NPD5710	Approved
0.691	Remote Similarity	NPD6071	Discontinued
0.6909	Remote Similarity	NPD3656	Approved
0.6908	Remote Similarity	NPD5536	Phase 2
0.6906	Remote Similarity	NPD5312	Approved
0.6906	Remote Similarity	NPD5313	Approved
0.6905	Remote Similarity	NPD3122	Phase 3
0.6902	Remote Similarity	NPD7312	Approved
0.6902	Remote Similarity	NPD7311	Approved
0.6902	Remote Similarity	NPD7313	Approved
0.6902	Remote Similarity	NPD7310	Approved
0.6897	Remote Similarity	NPD5563	Clinical (unspecified phase)
0.6895	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD4666	Phase 3
0.6893	Remote Similarity	NPD5494	Approved
0.6886	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD7827	Phase 1
0.6882	Remote Similarity	NPD3647	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD4772	Phase 2
0.6879	Remote Similarity	NPD7110	Phase 1
0.6879	Remote Similarity	NPD5890	Approved
0.6879	Remote Similarity	NPD5889	Approved
0.6879	Remote Similarity	NPD7109	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD4773	Phase 2
0.6878	Remote Similarity	NPD7125	Discontinued
0.6875	Remote Similarity	NPD5604	Discontinued
0.6875	Remote Similarity	NPD8031	Discontinued
0.6871	Remote Similarity	NPD2568	Approved
0.6871	Remote Similarity	NPD3052	Approved
0.6871	Remote Similarity	NPD3054	Approved
0.6866	Remote Similarity	NPD7047	Phase 3
0.6865	Remote Similarity	NPD7309	Approved
0.6862	Remote Similarity	NPD3808	Clinical (unspecified phase)
0.686	Remote Similarity	NPD3455	Phase 2
0.6857	Remote Similarity	NPD6625	Approved
0.6853	Remote Similarity	NPD7701	Phase 2
0.6852	Remote Similarity	NPD2238	Phase 2
0.6852	Remote Similarity	NPD1613	Approved
0.6852	Remote Similarity	NPD1612	Clinical (unspecified phase)

Structure

NPC329640 OpenBabel07101719152D 43 46 0 0 1 0 0 0 0 0999 V2000 3.4432 -4.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8347 -4.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1968 -1.4948 0.0000 C 0 0 0 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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6035 -2.4083 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 6.0377 -2.7992 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 5.4499 -3.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4389 -3.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 -2.0947 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 2.6301 -3.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -3.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 -4.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0322 -2.9037 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 1.9487 -3.2976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8731 -4.2082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7796 -4.9067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4334 -3.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6145 -2.1993 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0212 -3.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -4.1636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 -2.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8402 -4.8354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2023 -1.3902 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 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0158 -3.2173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8676 -4.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 19 2 0 0 0 0 12 25 1 0 0 0 0 13 19 1 0 0 0 0 13 26 2 0 0 0 0 14 20 2 0 0 0 0 14 27 1 0 0 0 0 15 20 1 0 0 0 0 15 28 2 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 21 33 1 0 0 0 0 22 42 1 6 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 24 43 1 1 0 0 0 25 31 2 0 0 0 0 25 36 1 0 0 0 0 26 31 1 0 0 0 0 26 37 1 0 0 0 0 27 32 2 0 0 0 0 27 38 1 0 0 0 0 28 32 1 0 0 0 0 28 39 1 0 0 0 0 29 34 2 0 0 0 0 29 42 1 0 0 0 0 30 35 2 0 0 0 0 30 43 1 0 0 0 0 31 40 1 0 0 0 0 32 41 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44576221
ChEMBL	CHEMBL451845
ZINC

Physicochemical Properties

Molecular Weight:	597.26
ALogP:	-0.7209
MLogP:	3.77
XLogP:	3.699
# Rotatable Bonds:	21
Polar Surface Area:	111.22
# H-Bond Aceptor:	5
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	43

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