NPASS Natural Product

Natural Product: NPC269625

Natural Product ID:	NPC269625
Common Name:	Cornusiin A
IUPAC Name:
Synonyms:	Cornusiin A
Molecular Formula:	C68H50O44
Standard InCHIKey:	CGTQPVKZNROYFH-XSPVUIILSA-N
Standard InCHI:	InChI=1S/C68H50O44/c69-12-37(107-61(96)16-1-24(71)43(83)25(72)2-16)59(111-62(97)17-3-26(73)44(84)27(74)4-17)57-35(82)15-105-65(100)22-11-36(50(90)54(94)42(22)41-21(67(102)109-57)9-32(79)48(88)53(41)93)106-56-23(10-33(80)49(89)55(56)95)68(103)108-38(13-70)60(112-63(98)18-5-28(75)45(85)29(76)6-18)58-34(81)14-104-64(99)19-7-30(77)46(86)51(91)39(19)40-20(66(101)110-58)8-31(78)47(87)52(40)92/h1-13,34-35,37-38,57-60,71-95H,14-15H2/t34-,35-,37+,38+,57-,58-,59-,60-/m1/s1
Canonical SMILES:	O=C[C@@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC[C@H]1O)cc(c(c2O)O)Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC[C@H]1O)cc(c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)C=O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO12588	Cornus officinalis	Species	Cornaceae	Eukaryota	HerDing*
NPO12588	Cornus officinalis	Species	Cornaceae	Eukaryota	TM-MC*
NPO12588	Cornus officinalis	Species	Cornaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
Others	10

Activity Type	# Activity
Others	10

Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Activity	=	105	%	2413172
NPT2	Others	Unspecified	Activity	=	6	%	2413172
NPT2	Others	Unspecified	Activity	=	4	%	2413172
NPT2	Others	Unspecified	Activity	=	19	%	2413172
NPT2	Others	Unspecified	Activity	=	82	%	2413172
NPT2	Others	Unspecified	Activity	=	76	%	2413172
NPT2	Others	Unspecified	Activity	=	22	%	2413172
NPT2	Others	Unspecified	Activity	=	10	%	2413172
NPT2	Others	Unspecified	Activity	=	15	%	2413172

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 NPC269625 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	371
0.1-0.2	1407
0.2-0.3	2800
0.3-0.4	6219
0.4-0.5	6517
0.5-0.6	3235
0.6-0.7	4101
0.7-0.8	4496
0.8-0.85	1480
0.85-0.9	233
0.9-0.95	30
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9494	High Similarity	NPC189312
0.9371	High Similarity	NPC469650
0.9322	High Similarity	NPC160543
0.9322	High Similarity	NPC469652
0.9322	High Similarity	NPC472724
0.9322	High Similarity	NPC93065
0.9322	High Similarity	NPC472720
0.9322	High Similarity	NPC472721
0.9322	High Similarity	NPC31208
0.9318	High Similarity	NPC469649
0.9318	High Similarity	NPC260521
0.9278	High Similarity	NPC3474
0.9266	High Similarity	NPC158214
0.9266	High Similarity	NPC290289
0.9266	High Similarity	NPC223534
0.9266	High Similarity	NPC240200
0.9261	High Similarity	NPC111490
0.9261	High Similarity	NPC261623
0.9213	High Similarity	NPC187632
0.9162	High Similarity	NPC40078
0.9162	High Similarity	NPC471091
0.9162	High Similarity	NPC97924
0.9157	High Similarity	NPC477083
0.9157	High Similarity	NPC477081
0.9153	High Similarity	NPC112380
0.9133	High Similarity	NPC476374
0.9101	High Similarity	NPC65489
0.9075	High Similarity	NPC476370
0.9061	High Similarity	NPC477082
0.9	High Similarity	NPC201814
0.8989	High Similarity	NPC231254
0.8983	High Similarity	NPC8940
0.8977	High Similarity	NPC265380
0.8939	High Similarity	NPC226725
0.8927	High Similarity	NPC185275
0.8927	High Similarity	NPC80956
0.8908	High Similarity	NPC476365
0.8889	High Similarity	NPC475179
0.8883	High Similarity	NPC154527
0.8876	High Similarity	NPC117668
0.8876	High Similarity	NPC125352
0.887	High Similarity	NPC471789
0.8865	High Similarity	NPC174140
0.8857	High Similarity	NPC65333
0.8857	High Similarity	NPC100251
0.8851	High Similarity	NPC216403
0.8851	High Similarity	NPC41494
0.8851	High Similarity	NPC186100
0.8846	High Similarity	NPC264302
0.884	High Similarity	NPC119094
0.884	High Similarity	NPC142291
0.884	High Similarity	NPC173872
0.884	High Similarity	NPC7839
0.8833	High Similarity	NPC474093
0.8833	High Similarity	NPC104910
0.8827	High Similarity	NPC97119
0.8827	High Similarity	NPC297503
0.8827	High Similarity	NPC135831
0.882	High Similarity	NPC472725
0.882	High Similarity	NPC324742
0.882	High Similarity	NPC472726
0.8817	High Similarity	NPC470450
0.8814	High Similarity	NPC472723
0.8807	High Similarity	NPC149846
0.8807	High Similarity	NPC98583
0.8779	High Similarity	NPC476372
0.8779	High Similarity	NPC476371
0.8778	High Similarity	NPC470416
0.8771	High Similarity	NPC47883
0.8757	High Similarity	NPC99591
0.875	High Similarity	NPC289396
0.875	High Similarity	NPC212038
0.875	High Similarity	NPC81332
0.875	High Similarity	NPC271848
0.875	High Similarity	NPC262580
0.8743	High Similarity	NPC476279
0.8743	High Similarity	NPC280493
0.8736	High Similarity	NPC269046
0.8722	High Similarity	NPC36138
0.8722	High Similarity	NPC150977
0.8722	High Similarity	NPC470718
0.8722	High Similarity	NPC129533
0.8722	High Similarity	NPC123259
0.8708	High Similarity	NPC216307
0.8708	High Similarity	NPC297574
0.8686	High Similarity	NPC217781
0.8686	High Similarity	NPC14662
0.8686	High Similarity	NPC243877
0.8686	High Similarity	NPC295082
0.8681	High Similarity	NPC237202
0.8681	High Similarity	NPC30011
0.8681	High Similarity	NPC72554
0.8681	High Similarity	NPC97817
0.8681	High Similarity	NPC179947
0.8674	High Similarity	NPC21359
0.8674	High Similarity	NPC470720
0.8674	High Similarity	NPC470455
0.8674	High Similarity	NPC470717
0.8674	High Similarity	NPC470451
0.8674	High Similarity	NPC460984
0.8674	High Similarity	NPC25946
0.8674	High Similarity	NPC470713
0.8663	High Similarity	NPC476373
0.8659	High Similarity	NPC267680
0.8659	High Similarity	NPC475783
0.8659	High Similarity	NPC253521
0.8659	High Similarity	NPC217387
0.8659	High Similarity	NPC476623
0.8659	High Similarity	NPC37668
0.8659	High Similarity	NPC476621
0.8659	High Similarity	NPC476619
0.8659	High Similarity	NPC293626
0.8659	High Similarity	NPC113836
0.8659	High Similarity	NPC476618
0.8659	High Similarity	NPC196127
0.8659	High Similarity	NPC258044
0.8659	High Similarity	NPC476620
0.8659	High Similarity	NPC476622
0.8649	High Similarity	NPC476358
0.8644	High Similarity	NPC186847
0.8644	High Similarity	NPC472454
0.8644	High Similarity	NPC174700
0.8644	High Similarity	NPC257667
0.8634	High Similarity	NPC473618
0.8629	High Similarity	NPC26536
0.8629	High Similarity	NPC142707
0.8629	High Similarity	NPC317671
0.8629	High Similarity	NPC477517
0.8629	High Similarity	NPC175793
0.8629	High Similarity	NPC49983
0.8626	High Similarity	NPC470719
0.8626	High Similarity	NPC295625
0.8626	High Similarity	NPC473554
0.8621	High Similarity	NPC67959
0.8619	High Similarity	NPC470446
0.8619	High Similarity	NPC470449
0.8619	High Similarity	NPC162394
0.8619	High Similarity	NPC241781
0.8619	High Similarity	NPC156785
0.8619	High Similarity	NPC470445
0.8619	High Similarity	NPC470447
0.8611	High Similarity	NPC471030
0.8605	High Similarity	NPC87317
0.8603	High Similarity	NPC472992
0.8603	High Similarity	NPC61904
0.8603	High Similarity	NPC268533
0.8603	High Similarity	NPC144097
0.8603	High Similarity	NPC472991
0.8596	High Similarity	NPC300845
0.8596	High Similarity	NPC291948
0.8596	High Similarity	NPC134925
0.8596	High Similarity	NPC88803
0.8596	High Similarity	NPC104983
0.8596	High Similarity	NPC250436
0.8588	High Similarity	NPC180768
0.858	High Similarity	NPC473818
0.858	High Similarity	NPC261411
0.858	High Similarity	NPC470271
0.858	High Similarity	NPC158761
0.858	High Similarity	NPC311389
0.858	High Similarity	NPC470456
0.858	High Similarity	NPC190204
0.858	High Similarity	NPC43918
0.858	High Similarity	NPC260266
0.8579	High Similarity	NPC248315
0.8571	High Similarity	NPC223860
0.8571	High Similarity	NPC125039
0.8571	High Similarity	NPC280893
0.8571	High Similarity	NPC72787
0.8571	High Similarity	NPC7688
0.8571	High Similarity	NPC475888
0.8571	High Similarity	NPC36916
0.8571	High Similarity	NPC58223
0.8571	High Similarity	NPC7154
0.8571	High Similarity	NPC477840
0.8571	High Similarity	NPC162169
0.8571	High Similarity	NPC36
0.8571	High Similarity	NPC470457
0.8571	High Similarity	NPC249560
0.8571	High Similarity	NPC166851
0.8571	High Similarity	NPC49690
0.8571	High Similarity	NPC142614
0.8571	High Similarity	NPC275977
0.8564	High Similarity	NPC170203
0.8564	High Similarity	NPC208069
0.8563	High Similarity	NPC144557
0.8563	High Similarity	NPC219927
0.8563	High Similarity	NPC477841
0.8556	High Similarity	NPC139571
0.8556	High Similarity	NPC98546
0.8556	High Similarity	NPC297807
0.8556	High Similarity	NPC477895
0.8556	High Similarity	NPC217520
0.8556	High Similarity	NPC472387
0.8556	High Similarity	NPC35167
0.8555	High Similarity	NPC188967
0.8555	High Similarity	NPC24164
0.8555	High Similarity	NPC24627
0.8555	High Similarity	NPC301089
0.8555	High Similarity	NPC53889

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC269625 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	384
0.1-0.2	980
0.2-0.3	2008
0.3-0.4	2633
0.4-0.5	1786
0.5-0.6	876
0.6-0.7	351
0.7-0.8	115
0.8-0.85	22
0.85-0.9	6
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8857	High Similarity	NPD7993	Clinical (unspecified phase)
0.8596	High Similarity	NPD4868	Clinical (unspecified phase)
0.8571	High Similarity	NPD6167	Clinical (unspecified phase)
0.8571	High Similarity	NPD6166	Phase 2
0.8571	High Similarity	NPD6168	Clinical (unspecified phase)
0.8547	High Similarity	NPD4338	Clinical (unspecified phase)
0.847	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8427	Intermediate Similarity	NPD5844	Phase 1
0.8343	Intermediate Similarity	NPD7808	Phase 3
0.8287	Intermediate Similarity	NPD7251	Discontinued
0.8266	Intermediate Similarity	NPD1465	Phase 2
0.8249	Intermediate Similarity	NPD6232	Discontinued
0.8232	Intermediate Similarity	NPD6797	Phase 2
0.8218	Intermediate Similarity	NPD5402	Approved
0.8218	Intermediate Similarity	NPD3817	Phase 2
0.8212	Intermediate Similarity	NPD7473	Discontinued
0.8182	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8177	Intermediate Similarity	NPD7074	Phase 3
0.8177	Intermediate Similarity	NPD7472	Approved
0.8171	Intermediate Similarity	NPD3882	Suspended
0.8167	Intermediate Similarity	NPD3818	Discontinued
0.8161	Intermediate Similarity	NPD2801	Approved
0.8125	Intermediate Similarity	NPD7075	Discontinued
0.8122	Intermediate Similarity	NPD7054	Approved
0.8103	Intermediate Similarity	NPD1934	Approved
0.8098	Intermediate Similarity	NPD8312	Approved
0.8098	Intermediate Similarity	NPD8313	Approved
0.809	Intermediate Similarity	NPD6959	Discontinued
0.7966	Intermediate Similarity	NPD7768	Phase 2
0.7956	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7955	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7955	Intermediate Similarity	NPD7819	Suspended
0.7955	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7923	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7898	Intermediate Similarity	NPD6801	Discontinued
0.7869	Intermediate Similarity	NPD3751	Discontinued
0.7861	Intermediate Similarity	NPD1512	Approved
0.7845	Intermediate Similarity	NPD3787	Discontinued
0.7839	Intermediate Similarity	NPD8151	Discontinued
0.7833	Intermediate Similarity	NPD5494	Approved
0.7821	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7821	Intermediate Similarity	NPD3749	Approved
0.7816	Intermediate Similarity	NPD5403	Approved
0.7784	Intermediate Similarity	NPD4380	Phase 2
0.7746	Intermediate Similarity	NPD1511	Approved
0.7746	Intermediate Similarity	NPD6799	Approved
0.7733	Intermediate Similarity	NPD6190	Approved
0.7725	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7709	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7705	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7701	Intermediate Similarity	NPD5401	Approved
0.7701	Intermediate Similarity	NPD6559	Discontinued
0.7692	Intermediate Similarity	NPD1247	Approved
0.7684	Intermediate Similarity	NPD8434	Phase 2
0.7684	Intermediate Similarity	NPD6599	Discontinued
0.768	Intermediate Similarity	NPD919	Approved
0.7677	Intermediate Similarity	NPD7435	Discontinued
0.7676	Intermediate Similarity	NPD7228	Approved
0.764	Intermediate Similarity	NPD7411	Suspended
0.7596	Intermediate Similarity	NPD7199	Phase 2
0.7592	Intermediate Similarity	NPD8150	Discontinued
0.7582	Intermediate Similarity	NPD6234	Discontinued
0.7556	Intermediate Similarity	NPD8455	Phase 2
0.755	Intermediate Similarity	NPD7870	Phase 2
0.755	Intermediate Similarity	NPD7871	Phase 2
0.7537	Intermediate Similarity	NPD7874	Approved
0.7537	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD3926	Phase 2
0.75	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7783	Phase 2
0.75	Intermediate Similarity	NPD37	Approved
0.75	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7473	Intermediate Similarity	NPD4965	Approved
0.7473	Intermediate Similarity	NPD4967	Phase 2
0.7473	Intermediate Similarity	NPD4966	Approved
0.7471	Intermediate Similarity	NPD3750	Approved
0.7462	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7457	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7457	Intermediate Similarity	NPD1549	Phase 2
0.7443	Intermediate Similarity	NPD7390	Discontinued
0.7437	Intermediate Similarity	NPD6779	Approved
0.7437	Intermediate Similarity	NPD6780	Approved
0.7437	Intermediate Similarity	NPD6781	Approved
0.7437	Intermediate Similarity	NPD6782	Approved
0.7437	Intermediate Similarity	NPD6776	Approved
0.7437	Intermediate Similarity	NPD6777	Approved
0.7437	Intermediate Similarity	NPD6778	Approved
0.7413	Intermediate Similarity	NPD7696	Phase 3
0.7413	Intermediate Similarity	NPD7698	Approved
0.7413	Intermediate Similarity	NPD7697	Approved
0.7401	Intermediate Similarity	NPD2534	Approved
0.7401	Intermediate Similarity	NPD2533	Approved
0.7401	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7401	Intermediate Similarity	NPD2532	Approved
0.7399	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7399	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7374	Intermediate Similarity	NPD1653	Approved
0.7353	Intermediate Similarity	NPD7701	Phase 2
0.7346	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7341	Intermediate Similarity	NPD1551	Phase 2
0.733	Intermediate Similarity	NPD7240	Approved
0.733	Intermediate Similarity	NPD7685	Pre-registration
0.7318	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD230	Phase 1
0.7283	Intermediate Similarity	NPD1510	Phase 2
0.7273	Intermediate Similarity	NPD4628	Phase 3
0.725	Intermediate Similarity	NPD7700	Phase 2
0.725	Intermediate Similarity	NPD7699	Phase 2
0.7246	Intermediate Similarity	NPD7801	Approved
0.7241	Intermediate Similarity	NPD2935	Discontinued
0.7241	Intermediate Similarity	NPD2796	Approved
0.7238	Intermediate Similarity	NPD3226	Approved
0.7238	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD8127	Discontinued
0.7207	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7206	Intermediate Similarity	NPD8320	Phase 1
0.7206	Intermediate Similarity	NPD8319	Approved
0.7186	Intermediate Similarity	NPD6534	Approved
0.7186	Intermediate Similarity	NPD6535	Approved
0.7184	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD3748	Approved
0.7151	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD1613	Approved
0.7151	Intermediate Similarity	NPD943	Approved
0.7143	Intermediate Similarity	NPD5406	Approved
0.7143	Intermediate Similarity	NPD5408	Approved
0.7143	Intermediate Similarity	NPD5405	Approved
0.7143	Intermediate Similarity	NPD5404	Approved
0.7127	Intermediate Similarity	NPD920	Approved
0.7119	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD447	Suspended
0.7108	Intermediate Similarity	NPD6823	Phase 2
0.7103	Intermediate Similarity	NPD7907	Approved
0.7094	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7093	Intermediate Similarity	NPD6233	Phase 2
0.709	Intermediate Similarity	NPD7229	Phase 3
0.7056	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7052	Intermediate Similarity	NPD1240	Approved
0.7035	Intermediate Similarity	NPD6798	Discontinued
0.7035	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.699	Remote Similarity	NPD7680	Approved
0.6985	Remote Similarity	NPD4287	Approved
0.6983	Remote Similarity	NPD8166	Discontinued
0.6983	Remote Similarity	NPD7003	Approved
0.6977	Remote Similarity	NPD3027	Phase 3
0.6971	Remote Similarity	NPD1607	Approved
0.6961	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD7458	Discontinued
0.6943	Remote Similarity	NPD7177	Discontinued
0.6939	Remote Similarity	NPD7549	Discontinued
0.693	Remote Similarity	NPD4665	Approved
0.693	Remote Similarity	NPD4111	Phase 1
0.6927	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD5953	Discontinued
0.6919	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD6355	Discontinued
0.6911	Remote Similarity	NPD5710	Approved
0.6911	Remote Similarity	NPD5711	Approved
0.691	Remote Similarity	NPD2346	Discontinued
0.6907	Remote Similarity	NPD7286	Phase 2
0.6893	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD6273	Approved
0.6875	Remote Similarity	NPD5242	Approved
0.6862	Remote Similarity	NPD5353	Approved
0.686	Remote Similarity	NPD9494	Approved
0.6857	Remote Similarity	NPD4060	Phase 1
0.6839	Remote Similarity	NPD3764	Approved
0.6833	Remote Similarity	NPD2800	Approved
0.6833	Remote Similarity	NPD1243	Approved
0.6821	Remote Similarity	NPD6832	Phase 2
0.6818	Remote Similarity	NPD1933	Approved
0.6816	Remote Similarity	NPD7266	Discontinued
0.6816	Remote Similarity	NPD2344	Approved
0.6798	Remote Similarity	NPD2799	Discontinued
0.6798	Remote Similarity	NPD6213	Phase 3
0.6798	Remote Similarity	NPD6212	Phase 3
0.6798	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD4288	Approved
0.6765	Remote Similarity	NPD9269	Phase 2
0.676	Remote Similarity	NPD6099	Approved
0.676	Remote Similarity	NPD6100	Approved
0.6759	Remote Similarity	NPD8404	Phase 2
0.6754	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD1203	Approved
0.6743	Remote Similarity	NPD2313	Discontinued
0.6724	Remote Similarity	NPD4908	Phase 1
0.672	Remote Similarity	NPD5760	Phase 2
0.672	Remote Similarity	NPD5761	Phase 2
0.6717	Remote Similarity	NPD7039	Approved
0.6717	Remote Similarity	NPD7038	Approved
0.6715	Remote Similarity	NPD8285	Discontinued
0.6704	Remote Similarity	NPD7033	Discontinued

Structure

CID269625 OpenBabel06191716072D 112121 0 0 1 0 0 0 0 0999 V2000 -1.7817 -1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2817 -2.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7817 3.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2817 2.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1240 6.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3920 6.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2517 1.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2874 -0.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6505 -1.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6599 4.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2580 1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6957 3.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 2.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7817 -1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2817 2.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2580 5.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2517 1.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8674 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 -0.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6599 3.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -2.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7817 -3.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2817 4.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7817 3.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1240 7.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3920 7.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7517 0.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7028 -1.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4651 -2.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 4.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7138 3.6496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.9190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9279 1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7817 0.0935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2580 2.9595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7517 0.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8629 0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 -0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7817 -3.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2817 4.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2580 7.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2517 -0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6983 -1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 -1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 4.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2517 -0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2783 -0.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 -0.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 -0.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 3.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 2.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2817 0.9595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9901 2.9595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2817 0.9595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1240 3.4595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2817 -0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7817 1.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2580 4.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2042 2.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 2.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0814 1.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5260 2.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2817 -0.7726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3920 1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2817 -2.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2817 -4.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7817 5.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7817 3.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9901 7.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5260 7.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7517 0.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1227 -2.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -3.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 5.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2556 4.5384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 2.4596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -4.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7817 5.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2580 8.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7517 -0.9444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1137 -2.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1893 -2.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 4.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 -0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7517 -0.9444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2738 -0.6752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 -0.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 -1.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 2.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2817 -0.7726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2817 0.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3920 4.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1492 2.9797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3101 3.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2668 0.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 -1.5645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5260 1.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6241 3.4672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 2.7162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 1.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7817 0.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3920 3.4595 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 10.7543 1.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7817 1.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1240 4.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 1 24 1 0 0 0 0 2 16 1 0 0 0 0 2 25 2 0 0 0 0 3 17 2 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 27 2 0 0 0 0 5 18 2 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 29 2 0 0 0 0 7 19 2 0 0 0 0 7 30 1 0 0 0 0 8 20 2 0 0 0 0 8 31 1 0 0 0 0 9 21 2 0 0 0 0 9 32 1 0 0 0 0 10 23 2 0 0 0 0 10 33 1 0 0 0 0 11 22 2 0 0 0 0 11 36 1 0 0 0 0 12 69 2 0 0 0 0 13 70 2 0 0 0 0 14 34 1 0 0 0 0 14104 1 0 0 0 0 15 35 1 0 0 0 0 15105 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 19 39 1 0 0 0 0 19 64 1 0 0 0 0 20 40 1 0 0 0 0 20 66 1 0 0 0 0 21 41 1 0 0 0 0 21 67 1 0 0 0 0 22 42 1 0 0 0 0 22 65 1 0 0 0 0 23 56 1 0 0 0 0 23 68 1 0 0 0 0 24 43 2 0 0 0 0 24 71 1 0 0 0 0 25 43 1 0 0 0 0 25 72 1 0 0 0 0 26 44 2 0 0 0 0 26 73 1 0 0 0 0 27 44 1 0 0 0 0 27 74 1 0 0 0 0 28 45 2 0 0 0 0 28 75 1 0 0 0 0 29 45 1 0 0 0 0 29 76 1 0 0 0 0 30 46 2 0 0 0 0 30 77 1 0 0 0 0 31 47 2 0 0 0 0 31 78 1 0 0 0 0 32 48 2 0 0 0 0 32 79 1 0 0 0 0 33 49 2 0 0 0 0 33 80 1 0 0 0 0 34 58 1 0 0 0 0 34 81 1 6 0 0 0 35 57 1 0 0 0 0 35 82 1 6 0 0 0 36 50 2 0 0 0 0 36106 1 0 0 0 0 37 12 1 6 0 0 0 37 59 1 0 0 0 0 37107 1 0 0 0 0 38 13 1 6 0 0 0 38 60 1 0 0 0 0 38108 1 0 0 0 0 39 40 1 0 0 0 0 39 51 2 0 0 0 0 40 52 2 0 0 0 0 41 42 1 0 0 0 0 41 53 2 0 0 0 0 42 54 2 0 0 0 0 43 83 1 0 0 0 0 44 84 1 0 0 0 0 45 85 1 0 0 0 0 46 51 1 0 0 0 0 46 86 1 0 0 0 0 47 52 1 0 0 0 0 47 87 1 0 0 0 0 48 53 1 0 0 0 0 48 88 1 0 0 0 0 49 55 1 0 0 0 0 49 89 1 0 0 0 0 50 54 1 0 0 0 0 50 90 1 0 0 0 0 51 91 1 0 0 0 0 52 92 1 0 0 0 0 53 93 1 0 0 0 0 54 94 1 0 0 0 0 55 56 2 0 0 0 0 55 95 1 0 0 0 0 56106 1 0 0 0 0 57 59 1 1 0 0 0 57109 1 0 0 0 0 58 60 1 1 0 0 0 58110 1 0 0 0 0 59111 1 1 0 0 0 60112 1 1 0 0 0 61 96 2 0 0 0 0 61107 1 0 0 0 0 62 97 2 0 0 0 0 62111 1 0 0 0 0 63 98 2 0 0 0 0 63112 1 0 0 0 0 64 99 2 0 0 0 0 64104 1 0 0 0 0 65100 2 0 0 0 0 65105 1 0 0 0 0 66101 2 0 0 0 0 66110 1 0 0 0 0 67102 2 0 0 0 0 67109 1 0 0 0 0 68103 2 0 0 0 0 68108 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44575175
ChEMBL	CHEMBL2304261
ZINC

Physicochemical Properties

Molecular Weight:	1570.17
ALogP:	-13.3686
MLogP:	4.1
XLogP:	-1.558
# Rotatable Bonds:	45
Polar Surface Area:	759.52
# H-Bond Aceptor:	20
# H-Bond Donor:	25
# Rings:	10
# Heavy Atoms:	112

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General Info & Identifiers & Properties
Structure MOL file
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