NPASS Natural Product

Natural Product: NPC329816

Natural Product ID:	NPC329816
Common Name:	Pervilleine E
IUPAC Name:	[(3S,6S)-3-[2-(3-hydroxyphenyl)acetyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
Synonyms:	Pervilleine E
Molecular Formula:	C28H33NO8
Standard InCHIKey:	IYHVGWKIDIDOTL-VSFWMKEWSA-N
Standard InCHI:	InChI=1S/C28H33NO8/c1-29-19-14-21(36-27(32)13-17-6-5-7-20(30)10-17)16-22(29)23(15-19)37-26(31)9-8-18-11-24(33-2)28(35-4)25(12-18)34-3/h5-12,19,21-23,30H,13-16H2,1-4H3/b9-8+/t19?,21-,22?,23-/m0/s1
Canonical SMILES:	COc1cc(/C=C/C(=O)O[C@H]2CC3N(C2C[C@H](C3)OC(=O)Cc2cccc(c2)O)C)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

Activity Type	# Activity
Cell Line	5
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	ED50	=	14.7	ug/ml	PubChem BioAssay data set
NPT2	Others	Unspecified		ED50	=	1.9	ug/ml	19185486
NPT2345	Cell Line	SW626	Homo sapiens	ED50	=	8.4	ug/ml	Open TG-GATES in vivo data: Biochemistry
NPT2	Others	Unspecified		ED50	>	20	ug/ml	Open TG-GATES in vivo data: Organ Weight
NPT858	Cell Line	LNCaP	Homo sapiens	ED50	>	20	ug/ml	10395498
NPT2	Others	Unspecified		ED50	>	20	ug/ml	25819096
NPT1034	Cell Line	Lu1	Homo sapiens	ED50	>	20	ug/ml	18341287
NPT1851	Cell Line	Col2	Homo sapiens	ED50	=	13.4	ug/ml	19124664

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 NPC329816 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	177
0.1-0.2	853
0.2-0.3	2213
0.3-0.4	6310
0.4-0.5	6760
0.5-0.6	3628
0.6-0.7	7296
0.7-0.8	3633
0.8-0.85	11
0.85-0.9	3
0.9-0.95	3
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9518	High Similarity	NPC473562
0.9503	High Similarity	NPC474858
0.9451	High Similarity	NPC329992
0.9146	High Similarity	NPC329717
0.9074	High Similarity	NPC329640
0.8953	High Similarity	NPC475566
0.8902	High Similarity	NPC26353
0.8855	High Similarity	NPC35345
0.8462	Intermediate Similarity	NPC83019
0.8407	Intermediate Similarity	NPC204580
0.8235	Intermediate Similarity	NPC158900
0.8122	Intermediate Similarity	NPC162694
0.8047	Intermediate Similarity	NPC476434
0.8047	Intermediate Similarity	NPC75695
0.8043	Intermediate Similarity	NPC94499
0.8036	Intermediate Similarity	NPC473091
0.8023	Intermediate Similarity	NPC472860
0.8	Intermediate Similarity	NPC146277
0.8	Intermediate Similarity	NPC19380
0.7989	Intermediate Similarity	NPC286135
0.7988	Intermediate Similarity	NPC243891
0.7978	Intermediate Similarity	NPC141440
0.7967	Intermediate Similarity	NPC18306
0.7941	Intermediate Similarity	NPC267091
0.7941	Intermediate Similarity	NPC93498
0.7941	Intermediate Similarity	NPC163883
0.7933	Intermediate Similarity	NPC35680
0.7931	Intermediate Similarity	NPC53889
0.7931	Intermediate Similarity	NPC476373
0.7931	Intermediate Similarity	NPC203020
0.7931	Intermediate Similarity	NPC239966
0.7919	Intermediate Similarity	NPC226759
0.7907	Intermediate Similarity	NPC145425
0.7904	Intermediate Similarity	NPC287275
0.7895	Intermediate Similarity	NPC328700
0.7895	Intermediate Similarity	NPC202771
0.7895	Intermediate Similarity	NPC2173
0.7895	Intermediate Similarity	NPC119818
0.7895	Intermediate Similarity	NPC44730
0.7889	Intermediate Similarity	NPC309692
0.788	Intermediate Similarity	NPC469437
0.7874	Intermediate Similarity	NPC87317
0.7874	Intermediate Similarity	NPC289811
0.7874	Intermediate Similarity	NPC160780
0.787	Intermediate Similarity	NPC476394
0.787	Intermediate Similarity	NPC98809
0.7841	Intermediate Similarity	NPC476371
0.7841	Intermediate Similarity	NPC476372
0.7836	Intermediate Similarity	NPC151425
0.7829	Intermediate Similarity	NPC24627
0.7816	Intermediate Similarity	NPC38779
0.7816	Intermediate Similarity	NPC156818
0.7816	Intermediate Similarity	NPC114179
0.7816	Intermediate Similarity	NPC1913
0.7816	Intermediate Similarity	NPC289322
0.7816	Intermediate Similarity	NPC108456
0.7816	Intermediate Similarity	NPC160512
0.7816	Intermediate Similarity	NPC68324
0.7811	Intermediate Similarity	NPC102934
0.7811	Intermediate Similarity	NPC472969
0.7811	Intermediate Similarity	NPC469539
0.7811	Intermediate Similarity	NPC469540
0.7811	Intermediate Similarity	NPC252402
0.7784	Intermediate Similarity	NPC190587
0.7784	Intermediate Similarity	NPC472859
0.7784	Intermediate Similarity	NPC22176
0.7784	Intermediate Similarity	NPC25389
0.7784	Intermediate Similarity	NPC226738
0.7784	Intermediate Similarity	NPC121573
0.7784	Intermediate Similarity	NPC311803
0.7778	Intermediate Similarity	NPC180768
0.7778	Intermediate Similarity	NPC62354
0.7772	Intermediate Similarity	NPC80472
0.7766	Intermediate Similarity	NPC33256
0.7759	Intermediate Similarity	NPC250436
0.7759	Intermediate Similarity	NPC227062
0.7759	Intermediate Similarity	NPC300845
0.7759	Intermediate Similarity	NPC88803
0.7759	Intermediate Similarity	NPC104983
0.7759	Intermediate Similarity	NPC291948
0.7753	Intermediate Similarity	NPC142614
0.7753	Intermediate Similarity	NPC475738
0.7751	Intermediate Similarity	NPC214239
0.7746	Intermediate Similarity	NPC25127
0.7746	Intermediate Similarity	NPC287504
0.7746	Intermediate Similarity	NPC469888
0.774	Intermediate Similarity	NPC285108
0.774	Intermediate Similarity	NPC148273
0.774	Intermediate Similarity	NPC33298
0.7733	Intermediate Similarity	NPC246566
0.7733	Intermediate Similarity	NPC95498
0.7727	Intermediate Similarity	NPC119125
0.7727	Intermediate Similarity	NPC166277
0.7727	Intermediate Similarity	NPC24164
0.7725	Intermediate Similarity	NPC477697
0.7725	Intermediate Similarity	NPC106920
0.7725	Intermediate Similarity	NPC477696
0.7725	Intermediate Similarity	NPC273657
0.7725	Intermediate Similarity	NPC470811
0.7706	Intermediate Similarity	NPC182119
0.7701	Intermediate Similarity	NPC226025
0.7701	Intermediate Similarity	NPC10205
0.7701	Intermediate Similarity	NPC203757
0.7692	Intermediate Similarity	NPC213482
0.7692	Intermediate Similarity	NPC98356
0.7688	Intermediate Similarity	NPC474656
0.7688	Intermediate Similarity	NPC169742
0.7684	Intermediate Similarity	NPC73020
0.7684	Intermediate Similarity	NPC46744
0.7684	Intermediate Similarity	NPC14622
0.7684	Intermediate Similarity	NPC112418
0.7684	Intermediate Similarity	NPC124302
0.7684	Intermediate Similarity	NPC215098
0.7684	Intermediate Similarity	NPC70290
0.768	Intermediate Similarity	NPC476365
0.7679	Intermediate Similarity	NPC473090
0.7674	Intermediate Similarity	NPC32079
0.7674	Intermediate Similarity	NPC140151
0.7674	Intermediate Similarity	NPC338131
0.767	Intermediate Similarity	NPC74319
0.767	Intermediate Similarity	NPC287872
0.7667	Intermediate Similarity	NPC116745
0.7663	Intermediate Similarity	NPC229234
0.7661	Intermediate Similarity	NPC90896
0.7661	Intermediate Similarity	NPC283839
0.7661	Intermediate Similarity	NPC106138
0.7661	Intermediate Similarity	NPC107636
0.7661	Intermediate Similarity	NPC125570
0.7657	Intermediate Similarity	NPC150227
0.7657	Intermediate Similarity	NPC471405
0.7657	Intermediate Similarity	NPC473275
0.7657	Intermediate Similarity	NPC470896
0.7657	Intermediate Similarity	NPC318432
0.7654	Intermediate Similarity	NPC471788
0.7651	Intermediate Similarity	NPC288452
0.7651	Intermediate Similarity	NPC289690
0.765	Intermediate Similarity	NPC469354
0.765	Intermediate Similarity	NPC84482
0.765	Intermediate Similarity	NPC169645
0.7647	Intermediate Similarity	NPC470642
0.7644	Intermediate Similarity	NPC194095
0.7644	Intermediate Similarity	NPC18727
0.7644	Intermediate Similarity	NPC116850
0.7644	Intermediate Similarity	NPC327032
0.7644	Intermediate Similarity	NPC291510
0.7644	Intermediate Similarity	NPC191046
0.7644	Intermediate Similarity	NPC238672
0.7644	Intermediate Similarity	NPC472915
0.7644	Intermediate Similarity	NPC43872
0.7644	Intermediate Similarity	NPC197188
0.7644	Intermediate Similarity	NPC144801
0.764	Intermediate Similarity	NPC42797
0.764	Intermediate Similarity	NPC472635
0.764	Intermediate Similarity	NPC473445
0.764	Intermediate Similarity	NPC471745
0.7637	Intermediate Similarity	NPC241704
0.763	Intermediate Similarity	NPC134905
0.763	Intermediate Similarity	NPC228662
0.763	Intermediate Similarity	NPC36130
0.7627	Intermediate Similarity	NPC472624
0.7627	Intermediate Similarity	NPC289346
0.7627	Intermediate Similarity	NPC471744
0.7624	Intermediate Similarity	NPC658
0.7624	Intermediate Similarity	NPC197708
0.7616	Intermediate Similarity	NPC306343
0.7614	Intermediate Similarity	NPC84935
0.7614	Intermediate Similarity	NPC291508
0.7614	Intermediate Similarity	NPC222689
0.7614	Intermediate Similarity	NPC190020
0.7614	Intermediate Similarity	NPC77679
0.7614	Intermediate Similarity	NPC35598
0.7611	Intermediate Similarity	NPC43065
0.7611	Intermediate Similarity	NPC119589
0.7604	Intermediate Similarity	NPC314100
0.7604	Intermediate Similarity	NPC72788
0.7604	Intermediate Similarity	NPC226652
0.7604	Intermediate Similarity	NPC120671
0.7602	Intermediate Similarity	NPC248257
0.7602	Intermediate Similarity	NPC142528
0.7602	Intermediate Similarity	NPC294972
0.7602	Intermediate Similarity	NPC139839
0.7602	Intermediate Similarity	NPC187398
0.7602	Intermediate Similarity	NPC120621
0.7602	Intermediate Similarity	NPC476348
0.76	Intermediate Similarity	NPC37392
0.76	Intermediate Similarity	NPC199926
0.76	Intermediate Similarity	NPC222185
0.76	Intermediate Similarity	NPC476642
0.76	Intermediate Similarity	NPC31018
0.76	Intermediate Similarity	NPC255807
0.7598	Intermediate Similarity	NPC124038
0.7598	Intermediate Similarity	NPC291977
0.7594	Intermediate Similarity	NPC29531
0.759	Intermediate Similarity	NPC476500
0.759	Intermediate Similarity	NPC475768
0.7586	Intermediate Similarity	NPC310661
0.7586	Intermediate Similarity	NPC302950
0.7586	Intermediate Similarity	NPC295646
0.7586	Intermediate Similarity	NPC477231
0.7586	Intermediate Similarity	NPC178574

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC329816 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	142
0.1-0.2	494
0.2-0.3	1042
0.3-0.4	2031
0.4-0.5	2521
0.5-0.6	1702
0.6-0.7	1005
0.7-0.8	218
0.8-0.85	5
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8667	High Similarity	NPD5353	Approved
0.8373	Intermediate Similarity	NPD6386	Approved
0.8373	Intermediate Similarity	NPD6385	Approved
0.8314	Intermediate Similarity	NPD5242	Approved
0.8037	Intermediate Similarity	NPD4236	Phase 3
0.8037	Intermediate Similarity	NPD4237	Approved
0.7895	Intermediate Similarity	NPD5006	Approved
0.7895	Intermediate Similarity	NPD5005	Approved
0.7889	Intermediate Similarity	NPD7038	Approved
0.7889	Intermediate Similarity	NPD7039	Approved
0.7884	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7861	Intermediate Similarity	NPD5019	Clinical (unspecified phase)
0.776	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7759	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7747	Intermediate Similarity	NPD7549	Discontinued
0.7747	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD5710	Approved
0.774	Intermediate Similarity	NPD5711	Approved
0.7684	Intermediate Similarity	NPD4420	Approved
0.7644	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7602	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7588	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7588	Intermediate Similarity	NPD3146	Approved
0.7586	Intermediate Similarity	NPD1934	Approved
0.7543	Intermediate Similarity	NPD5773	Approved
0.7543	Intermediate Similarity	NPD5772	Approved
0.7529	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD3455	Phase 2
0.7513	Intermediate Similarity	NPD7701	Phase 2
0.75	Intermediate Similarity	NPD3817	Phase 2
0.7485	Intermediate Similarity	NPD7447	Phase 1
0.7474	Intermediate Similarity	NPD2494	Approved
0.7474	Intermediate Similarity	NPD2493	Approved
0.7473	Intermediate Similarity	NPD3818	Discontinued
0.7461	Intermediate Similarity	NPD7565	Approved
0.7458	Intermediate Similarity	NPD3882	Suspended
0.7448	Intermediate Similarity	NPD2973	Approved
0.7448	Intermediate Similarity	NPD2975	Approved
0.7448	Intermediate Similarity	NPD2974	Approved
0.7443	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.7443	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD5844	Phase 1
0.7432	Intermediate Similarity	NPD7054	Approved
0.743	Intermediate Similarity	NPD5677	Discontinued
0.7427	Intermediate Similarity	NPD7212	Phase 2
0.7427	Intermediate Similarity	NPD7213	Phase 3
0.7427	Intermediate Similarity	NPD5297	Approved
0.7416	Intermediate Similarity	NPD7075	Discontinued
0.7414	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7411	Intermediate Similarity	NPD7999	Approved
0.7407	Intermediate Similarity	NPD7235	Clinical (unspecified phase)
0.7398	Intermediate Similarity	NPD7497	Discontinued
0.7396	Intermediate Similarity	NPD7667	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD7472	Approved
0.7391	Intermediate Similarity	NPD7074	Phase 3
0.7386	Intermediate Similarity	NPD37	Approved
0.7385	Intermediate Similarity	NPD3452	Approved
0.7385	Intermediate Similarity	NPD3450	Approved
0.738	Intermediate Similarity	NPD6853	Approved
0.738	Intermediate Similarity	NPD6851	Approved
0.7377	Intermediate Similarity	NPD2163	Approved
0.7376	Intermediate Similarity	NPD7930	Approved
0.7374	Intermediate Similarity	NPD6234	Discontinued
0.7371	Intermediate Similarity	NPD4675	Approved
0.7371	Intermediate Similarity	NPD4678	Approved
0.7363	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7363	Intermediate Similarity	NPD6166	Phase 2
0.7363	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD4583	Approved
0.736	Intermediate Similarity	NPD4967	Phase 2
0.736	Intermediate Similarity	NPD4966	Approved
0.736	Intermediate Similarity	NPD4582	Approved
0.736	Intermediate Similarity	NPD4965	Approved
0.7358	Intermediate Similarity	NPD6621	Clinical (unspecified phase)
0.7356	Intermediate Similarity	NPD3687	Approved
0.7356	Intermediate Similarity	NPD3686	Approved
0.7348	Intermediate Similarity	NPD6232	Discontinued
0.7345	Intermediate Similarity	NPD2801	Approved
0.7345	Intermediate Similarity	NPD2977	Approved
0.7345	Intermediate Similarity	NPD2978	Approved
0.7344	Intermediate Similarity	NPD3473	Clinical (unspecified phase)
0.734	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD4580	Approved
0.733	Intermediate Similarity	NPD6873	Phase 2
0.7322	Intermediate Similarity	NPD7473	Discontinued
0.7321	Intermediate Similarity	NPD6032	Approved
0.7318	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD6190	Approved
0.731	Intermediate Similarity	NPD4002	Approved
0.731	Intermediate Similarity	NPD4004	Approved
0.7306	Intermediate Similarity	NPD4361	Phase 2
0.7306	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD5977	Approved
0.7303	Intermediate Similarity	NPD5978	Approved
0.7294	Intermediate Similarity	NPD2654	Approved
0.7294	Intermediate Similarity	NPD3060	Approved
0.7294	Intermediate Similarity	NPD2976	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD230	Phase 1
0.7288	Intermediate Similarity	NPD6844	Discontinued
0.7283	Intermediate Similarity	NPD7228	Approved
0.7277	Intermediate Similarity	NPD7827	Phase 1
0.7277	Intermediate Similarity	NPD3808	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD8319	Approved
0.7273	Intermediate Similarity	NPD8320	Phase 1
0.7273	Intermediate Similarity	NPD7808	Phase 3
0.7273	Intermediate Similarity	NPD4380	Phase 2
0.7273	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7263	Intermediate Similarity	NPD7906	Approved
0.7258	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7257	Intermediate Similarity	NPD4210	Discontinued
0.7254	Intermediate Similarity	NPD4363	Phase 3
0.7254	Intermediate Similarity	NPD4360	Phase 2
0.725	Intermediate Similarity	NPD7585	Approved
0.7247	Intermediate Similarity	NPD1465	Phase 2
0.7247	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7247	Intermediate Similarity	NPD7819	Suspended
0.7246	Intermediate Similarity	NPD7907	Approved
0.7241	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7238	Intermediate Similarity	NPD6746	Phase 2
0.7238	Intermediate Similarity	NPD5494	Approved
0.7232	Intermediate Similarity	NPD7110	Phase 1
0.7232	Intermediate Similarity	NPD7109	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD4357	Discontinued
0.7219	Intermediate Similarity	NPD7251	Discontinued
0.7219	Intermediate Similarity	NPD7685	Pre-registration
0.7212	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD5241	Discontinued
0.72	Intermediate Similarity	NPD7583	Approved
0.7198	Intermediate Similarity	NPD7199	Phase 2
0.7193	Intermediate Similarity	NPD5177	Phase 3
0.7191	Intermediate Similarity	NPD7945	Clinical (unspecified phase)
0.7191	Intermediate Similarity	NPD7577	Discontinued
0.7188	Intermediate Similarity	NPD2488	Approved
0.7188	Intermediate Similarity	NPD2490	Approved
0.7184	Intermediate Similarity	NPD3536	Discontinued
0.7174	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD3451	Clinical (unspecified phase)
0.7173	Intermediate Similarity	NPD7243	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD7047	Phase 3
0.7168	Intermediate Similarity	NPD6783	Clinical (unspecified phase)
0.7166	Intermediate Similarity	NPD6297	Approved
0.7166	Intermediate Similarity	NPD6797	Phase 2
0.7152	Intermediate Similarity	NPD3027	Phase 3
0.7151	Intermediate Similarity	NPD2575	Approved
0.7151	Intermediate Similarity	NPD7466	Approved
0.7151	Intermediate Similarity	NPD6668	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD6625	Approved
0.715	Intermediate Similarity	NPD7296	Approved
0.7143	Intermediate Similarity	NPD3534	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD5890	Approved
0.7135	Intermediate Similarity	NPD5889	Approved
0.7135	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD6377	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD6677	Suspended
0.7129	Intermediate Similarity	NPD8151	Discontinued
0.7129	Intermediate Similarity	NPD6997	Phase 2
0.7127	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD3142	Approved
0.7126	Intermediate Similarity	NPD3140	Approved
0.7126	Intermediate Similarity	NPD1511	Approved
0.712	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD2239	Approved
0.7118	Intermediate Similarity	NPD2240	Approved
0.7107	Intermediate Similarity	NPD7810	Phase 3
0.7107	Intermediate Similarity	NPD7811	Phase 3
0.7105	Intermediate Similarity	NPD8053	Approved
0.7105	Intermediate Similarity	NPD8054	Approved
0.7104	Intermediate Similarity	NPD6107	Approved
0.7102	Intermediate Similarity	NPD6662	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD5689	Approved
0.7101	Intermediate Similarity	NPD5688	Approved
0.7098	Intermediate Similarity	NPD5525	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD7177	Discontinued
0.7086	Intermediate Similarity	NPD8389	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD4123	Phase 3
0.7081	Intermediate Similarity	NPD4481	Phase 3
0.7081	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD4575	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD7266	Discontinued
0.7071	Intermediate Similarity	NPD4107	Approved
0.7069	Intermediate Similarity	NPD7124	Phase 2
0.7069	Intermediate Similarity	NPD6666	Approved
0.7069	Intermediate Similarity	NPD6667	Approved
0.7067	Intermediate Similarity	NPD4111	Phase 1
0.7067	Intermediate Similarity	NPD4665	Approved
0.7067	Intermediate Similarity	NPD2899	Discontinued
0.7065	Intermediate Similarity	NPD7608	Discontinued
0.7062	Intermediate Similarity	NPD1653	Approved
0.7059	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD7783	Phase 2
0.7053	Intermediate Similarity	NPD7280	Phase 3
0.7053	Intermediate Similarity	NPD2968	Approved
0.7053	Intermediate Similarity	NPD4577	Approved
0.7053	Intermediate Similarity	NPD7281	Phase 3
0.7053	Intermediate Similarity	NPD2971	Approved
0.7053	Intermediate Similarity	NPD4578	Approved
0.7052	Intermediate Similarity	NPD4628	Phase 3
0.705	Intermediate Similarity	NPD7696	Phase 3
0.705	Intermediate Similarity	NPD7698	Approved

Structure

NPC329816 OpenBabel07101719512D 37 40 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 -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 -0.8660 -1.5000 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 -7.0322 2.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2132 1.1812 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 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6309 1.8857 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 -5.4499 3.6082 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 -6.0377 2.7992 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 -6.2187 1.0767 0.0000 C 0 0 0 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 -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 0.8660 4.5000 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 -0.0000 -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 -5.8120 0.1631 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 -4.0486 2.5902 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 -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 29 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 17 1 0 0 0 0 7 20 2 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 26 1 0 0 0 0 10 17 2 0 0 0 0 10 20 1 0 0 0 0 11 18 2 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 12 25 2 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 36 1 6 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 37 1 1 0 0 0 24 28 2 0 0 0 0 24 33 1 0 0 0 0 25 28 1 0 0 0 0 25 34 1 0 0 0 0 26 31 2 0 0 0 0 26 37 1 0 0 0 0 27 32 2 0 0 0 0 27 36 1 0 0 0 0 28 35 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44576223
ChEMBL	CHEMBL521345
ZINC

Physicochemical Properties

Molecular Weight:	511.22
ALogP:	-1.3521
MLogP:	3.55
XLogP:	3.666
# Rotatable Bonds:	16
Polar Surface Area:	103.76
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	37

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs