NPASS Natural Product

Natural Product: NPC314656

Natural Product ID:	NPC314656
Common Name:	Coumabiocin D
IUPAC Name:	[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
Synonyms:	Coumabiocin D
Molecular Formula:	C31H36N2O12
Standard InCHIKey:	VIANIJJKWWIRQS-AMAVTPQFSA-N
Standard InCHI:	InChI=1S/C31H36N2O12/c1-13-17(41-28-22(36)24(43-29(32)39)25(40-6)31(4,5)45-28)10-8-16-21(35)20(27(38)42-23(13)16)33-26(37)14-7-9-18-15(11-14)12-19(34)30(2,3)44-18/h7-11,19,22,24-25,28,34-36H,12H2,1-6H3,(H2,32,39)(H,33,37)/t19?,22-,24+,25-,28-/m1/s1
Canonical SMILES:	CO[C@@H]1[C@@H](OC(=N)O)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2O)N=C(c1ccc2c(c1)CC(C(O2)(C)C)O)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
NPO31751	Streptomyces l-4-4	Species	Streptomycetaceae	Bacteria				StreptomeDB*

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT447	Organism	Streptomyces	Streptomyces	IZ	=	10	mm	20384319

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 NPC314656 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	183
0.1-0.2	1002
0.2-0.3	2495
0.3-0.4	7098
0.4-0.5	6319
0.5-0.6	5179
0.6-0.7	6680
0.7-0.8	1908
0.8-0.85	22
0.85-0.9	0
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9816	High Similarity	NPC314025
0.9756	High Similarity	NPC314213
0.9697	High Similarity	NPC315913
0.8466	Intermediate Similarity	NPC471764
0.8466	Intermediate Similarity	NPC87950
0.8344	Intermediate Similarity	NPC85624
0.8344	Intermediate Similarity	NPC226722
0.8303	Intermediate Similarity	NPC169510
0.8263	Intermediate Similarity	NPC153365
0.8242	Intermediate Similarity	NPC296377
0.8182	Intermediate Similarity	NPC107120
0.8182	Intermediate Similarity	NPC74320
0.8158	Intermediate Similarity	NPC257266
0.8121	Intermediate Similarity	NPC469701
0.8115	Intermediate Similarity	NPC257728
0.811	Intermediate Similarity	NPC116922
0.8107	Intermediate Similarity	NPC215060
0.8107	Intermediate Similarity	NPC53587
0.8107	Intermediate Similarity	NPC476352
0.8107	Intermediate Similarity	NPC176186
0.8107	Intermediate Similarity	NPC169404
0.8061	Intermediate Similarity	NPC177597
0.8061	Intermediate Similarity	NPC471824
0.8061	Intermediate Similarity	NPC225445
0.8059	Intermediate Similarity	NPC150442
0.7988	Intermediate Similarity	NPC107197
0.7988	Intermediate Similarity	NPC195357
0.7988	Intermediate Similarity	NPC152771
0.7975	Intermediate Similarity	NPC279573
0.7939	Intermediate Similarity	NPC49542
0.7939	Intermediate Similarity	NPC128337
0.7939	Intermediate Similarity	NPC5253
0.7939	Intermediate Similarity	NPC139976
0.7939	Intermediate Similarity	NPC230718
0.7939	Intermediate Similarity	NPC84207
0.7927	Intermediate Similarity	NPC312881
0.7914	Intermediate Similarity	NPC184861
0.7914	Intermediate Similarity	NPC87777
0.7914	Intermediate Similarity	NPC281014
0.7914	Intermediate Similarity	NPC212124
0.7914	Intermediate Similarity	NPC225106
0.7914	Intermediate Similarity	NPC294456
0.7914	Intermediate Similarity	NPC153818
0.7914	Intermediate Similarity	NPC232246
0.7914	Intermediate Similarity	NPC262328
0.7895	Intermediate Similarity	NPC305700
0.7895	Intermediate Similarity	NPC140915
0.7895	Intermediate Similarity	NPC470264
0.7895	Intermediate Similarity	NPC10221
0.7895	Intermediate Similarity	NPC18249
0.7895	Intermediate Similarity	NPC187028
0.7895	Intermediate Similarity	NPC197741
0.7882	Intermediate Similarity	NPC100818
0.7879	Intermediate Similarity	NPC287286
0.7879	Intermediate Similarity	NPC215512
0.7879	Intermediate Similarity	NPC476442
0.787	Intermediate Similarity	NPC220282
0.787	Intermediate Similarity	NPC93924
0.7866	Intermediate Similarity	NPC144512
0.7866	Intermediate Similarity	NPC137262
0.7866	Intermediate Similarity	NPC37428
0.7866	Intermediate Similarity	NPC151946
0.7866	Intermediate Similarity	NPC35501
0.7866	Intermediate Similarity	NPC211110
0.7866	Intermediate Similarity	NPC47040
0.7866	Intermediate Similarity	NPC278600
0.7853	Intermediate Similarity	NPC257566
0.7853	Intermediate Similarity	NPC103409
0.7853	Intermediate Similarity	NPC26954
0.7853	Intermediate Similarity	NPC224543
0.7853	Intermediate Similarity	NPC38099
0.7853	Intermediate Similarity	NPC78746
0.7853	Intermediate Similarity	NPC124155
0.7853	Intermediate Similarity	NPC188380
0.7831	Intermediate Similarity	NPC472353
0.7811	Intermediate Similarity	NPC175275
0.7811	Intermediate Similarity	NPC52740
0.7811	Intermediate Similarity	NPC97240
0.7805	Intermediate Similarity	NPC155963
0.7803	Intermediate Similarity	NPC8712
0.7797	Intermediate Similarity	NPC44947
0.7791	Intermediate Similarity	NPC302610
0.7791	Intermediate Similarity	NPC472525
0.7778	Intermediate Similarity	NPC114740
0.7778	Intermediate Similarity	NPC103116
0.7771	Intermediate Similarity	NPC108674
0.7744	Intermediate Similarity	NPC166180
0.774	Intermediate Similarity	NPC101636
0.774	Intermediate Similarity	NPC47923
0.7735	Intermediate Similarity	NPC76047
0.7733	Intermediate Similarity	NPC259707
0.773	Intermediate Similarity	NPC224475
0.773	Intermediate Similarity	NPC180716
0.773	Intermediate Similarity	NPC62366
0.773	Intermediate Similarity	NPC131950
0.773	Intermediate Similarity	NPC326600
0.773	Intermediate Similarity	NPC50896
0.773	Intermediate Similarity	NPC213173
0.773	Intermediate Similarity	NPC204353
0.7719	Intermediate Similarity	NPC106138
0.7714	Intermediate Similarity	NPC284810
0.7706	Intermediate Similarity	NPC15538
0.7706	Intermediate Similarity	NPC473480
0.7697	Intermediate Similarity	NPC124149
0.7697	Intermediate Similarity	NPC190450
0.7697	Intermediate Similarity	NPC298171
0.768	Intermediate Similarity	NPC5319
0.7669	Intermediate Similarity	NPC31849
0.7669	Intermediate Similarity	NPC133956
0.7669	Intermediate Similarity	NPC318400
0.7669	Intermediate Similarity	NPC207002
0.7669	Intermediate Similarity	NPC469965
0.7669	Intermediate Similarity	NPC296624
0.7669	Intermediate Similarity	NPC471910
0.7669	Intermediate Similarity	NPC469449
0.7669	Intermediate Similarity	NPC167111
0.7665	Intermediate Similarity	NPC210192
0.7665	Intermediate Similarity	NPC5155
0.7661	Intermediate Similarity	NPC476348
0.7661	Intermediate Similarity	NPC96294
0.7661	Intermediate Similarity	NPC139699
0.7661	Intermediate Similarity	NPC280945
0.7661	Intermediate Similarity	NPC187398
0.7661	Intermediate Similarity	NPC114659
0.7661	Intermediate Similarity	NPC472339
0.7654	Intermediate Similarity	NPC183672
0.7647	Intermediate Similarity	NPC125755
0.7647	Intermediate Similarity	NPC248053
0.7647	Intermediate Similarity	NPC155564
0.7647	Intermediate Similarity	NPC102280
0.764	Intermediate Similarity	NPC303913
0.7636	Intermediate Similarity	NPC138350
0.7636	Intermediate Similarity	NPC165482
0.7636	Intermediate Similarity	NPC3293
0.7636	Intermediate Similarity	NPC197723
0.7636	Intermediate Similarity	NPC40664
0.7633	Intermediate Similarity	NPC168579
0.7633	Intermediate Similarity	NPC469313
0.7633	Intermediate Similarity	NPC138227
0.7633	Intermediate Similarity	NPC313414
0.7633	Intermediate Similarity	NPC76176
0.763	Intermediate Similarity	NPC213197
0.763	Intermediate Similarity	NPC473621
0.7627	Intermediate Similarity	NPC22062
0.7627	Intermediate Similarity	NPC241600
0.7627	Intermediate Similarity	NPC43761
0.7627	Intermediate Similarity	NPC473634
0.7627	Intermediate Similarity	NPC138811
0.7627	Intermediate Similarity	NPC173726
0.7622	Intermediate Similarity	NPC18804
0.7622	Intermediate Similarity	NPC195343
0.7622	Intermediate Similarity	NPC267412
0.7622	Intermediate Similarity	NPC260265
0.7622	Intermediate Similarity	NPC319859
0.7622	Intermediate Similarity	NPC287182
0.7622	Intermediate Similarity	NPC47163
0.7622	Intermediate Similarity	NPC84894
0.7622	Intermediate Similarity	NPC127888
0.7622	Intermediate Similarity	NPC198381
0.7622	Intermediate Similarity	NPC74655
0.7622	Intermediate Similarity	NPC164269
0.7622	Intermediate Similarity	NPC100986
0.7622	Intermediate Similarity	NPC166672
0.7619	Intermediate Similarity	NPC145319
0.7619	Intermediate Similarity	NPC63628
0.7619	Intermediate Similarity	NPC178466
0.7614	Intermediate Similarity	NPC473657
0.7614	Intermediate Similarity	NPC295613
0.7609	Intermediate Similarity	NPC63105
0.7602	Intermediate Similarity	NPC41844
0.7602	Intermediate Similarity	NPC476347
0.7602	Intermediate Similarity	NPC469700
0.7602	Intermediate Similarity	NPC15577
0.7598	Intermediate Similarity	NPC12326
0.7598	Intermediate Similarity	NPC131745
0.7598	Intermediate Similarity	NPC259834
0.7588	Intermediate Similarity	NPC475719
0.7588	Intermediate Similarity	NPC161700
0.7588	Intermediate Similarity	NPC106126
0.7588	Intermediate Similarity	NPC43716
0.7588	Intermediate Similarity	NPC101255
0.7588	Intermediate Similarity	NPC108994
0.7588	Intermediate Similarity	NPC277867
0.7588	Intermediate Similarity	NPC475096
0.7586	Intermediate Similarity	NPC59692
0.7584	Intermediate Similarity	NPC97285
0.7584	Intermediate Similarity	NPC142860
0.7584	Intermediate Similarity	NPC472320
0.7584	Intermediate Similarity	NPC246469
0.7584	Intermediate Similarity	NPC271270
0.7584	Intermediate Similarity	NPC473623
0.7576	Intermediate Similarity	NPC471625
0.7576	Intermediate Similarity	NPC86892
0.7576	Intermediate Similarity	NPC281241
0.7576	Intermediate Similarity	NPC238243
0.7576	Intermediate Similarity	NPC33986
0.7576	Intermediate Similarity	NPC471909
0.7576	Intermediate Similarity	NPC79957
0.7576	Intermediate Similarity	NPC472424
0.7574	Intermediate Similarity	NPC37793

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC314656 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	150
0.1-0.2	612
0.2-0.3	1054
0.3-0.4	2564
0.4-0.5	2420
0.5-0.6	1702
0.6-0.7	608
0.7-0.8	49
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8158	Intermediate Similarity	NPD7583	Approved
0.8115	Intermediate Similarity	NPD7585	Approved
0.7791	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD7584	Approved
0.768	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD5124	Phase 1
0.7561	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7525	Intermediate Similarity	NPD8151	Discontinued
0.7514	Intermediate Similarity	NPD1653	Approved
0.75	Intermediate Similarity	NPD8455	Phase 2
0.7472	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7398	Intermediate Similarity	NPD6823	Phase 2
0.7391	Intermediate Similarity	NPD7054	Approved
0.7374	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7363	Intermediate Similarity	NPD7783	Phase 2
0.7363	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD7074	Phase 3
0.7351	Intermediate Similarity	NPD7472	Approved
0.7273	Intermediate Similarity	NPD7251	Discontinued
0.7251	Intermediate Similarity	NPD1652	Phase 2
0.7235	Intermediate Similarity	NPD7266	Discontinued
0.7234	Intermediate Similarity	NPD7808	Phase 3
0.7219	Intermediate Similarity	NPD6797	Phase 2
0.7192	Intermediate Similarity	NPD7801	Approved
0.7191	Intermediate Similarity	NPD6072	Discontinued
0.7182	Intermediate Similarity	NPD7075	Discontinued
0.7181	Intermediate Similarity	NPD6559	Discontinued
0.7175	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7157	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD7228	Approved
0.7143	Intermediate Similarity	NPD7447	Phase 1
0.7135	Intermediate Similarity	NPD4380	Phase 2
0.7111	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD7212	Phase 2
0.7086	Intermediate Similarity	NPD7213	Phase 3
0.7072	Intermediate Similarity	NPD2415	Discontinued
0.7066	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD1048	Approved
0.7059	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD7097	Phase 1
0.7059	Intermediate Similarity	NPD7874	Approved
0.7056	Intermediate Similarity	NPD6801	Discontinued
0.7053	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7053	Intermediate Similarity	NPD7549	Discontinued
0.7047	Intermediate Similarity	NPD6842	Approved
0.7047	Intermediate Similarity	NPD6843	Phase 3
0.7047	Intermediate Similarity	NPD6841	Approved
0.7037	Intermediate Similarity	NPD1091	Approved
0.7015	Intermediate Similarity	NPD7696	Phase 3
0.7015	Intermediate Similarity	NPD7697	Approved
0.7015	Intermediate Similarity	NPD7698	Approved
0.6994	Remote Similarity	NPD2424	Discontinued
0.6982	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD1613	Approved
0.6968	Remote Similarity	NPD3818	Discontinued
0.6961	Remote Similarity	NPD4433	Discontinued
0.6952	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.695	Remote Similarity	NPD6780	Approved
0.695	Remote Similarity	NPD6777	Approved
0.695	Remote Similarity	NPD6779	Approved
0.695	Remote Similarity	NPD6778	Approved
0.695	Remote Similarity	NPD6776	Approved
0.695	Remote Similarity	NPD6781	Approved
0.695	Remote Similarity	NPD6782	Approved
0.6947	Remote Similarity	NPD3823	Discontinued
0.6946	Remote Similarity	NPD4908	Phase 1
0.6944	Remote Similarity	NPD4675	Approved
0.6944	Remote Similarity	NPD4678	Approved
0.694	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD422	Phase 1
0.6932	Remote Similarity	NPD6667	Approved
0.6932	Remote Similarity	NPD6666	Approved
0.6931	Remote Similarity	NPD7435	Discontinued
0.6931	Remote Similarity	NPD5844	Phase 1
0.6927	Remote Similarity	NPD8312	Approved
0.6927	Remote Similarity	NPD8313	Approved
0.6919	Remote Similarity	NPD6746	Phase 2
0.6911	Remote Similarity	NPD7240	Approved
0.691	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD7411	Suspended
0.6897	Remote Similarity	NPD7870	Phase 2
0.6897	Remote Similarity	NPD7871	Phase 2
0.6878	Remote Similarity	NPD7701	Phase 2
0.6872	Remote Similarity	NPD5403	Approved
0.6868	Remote Similarity	NPD37	Approved
0.6864	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6862	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6862	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6862	Remote Similarity	NPD6166	Phase 2
0.6859	Remote Similarity	NPD7007	Discovery
0.6857	Remote Similarity	NPD6674	Discontinued
0.6853	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD4967	Phase 2
0.6848	Remote Similarity	NPD4966	Approved
0.6848	Remote Similarity	NPD4965	Approved
0.6848	Remote Similarity	NPD7773	Phase 2
0.6845	Remote Similarity	NPD7608	Discontinued
0.6836	Remote Similarity	NPD5058	Phase 3
0.6831	Remote Similarity	NPD7819	Suspended
0.6831	Remote Similarity	NPD7089	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD4666	Phase 3
0.6821	Remote Similarity	NPD8150	Discontinued
0.6814	Remote Similarity	NPD8320	Phase 1
0.6814	Remote Similarity	NPD8319	Approved
0.6802	Remote Similarity	NPD1772	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD4005	Discontinued
0.6793	Remote Similarity	NPD5402	Approved
0.6793	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6791	Remote Similarity	NPD7199	Phase 2
0.6774	Remote Similarity	NPD6234	Discontinued
0.6774	Remote Similarity	NPD5709	Phase 3
0.6771	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD7700	Phase 2
0.6766	Remote Similarity	NPD7699	Phase 2
0.6762	Remote Similarity	NPD7930	Approved
0.676	Remote Similarity	NPD3536	Discontinued
0.676	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.676	Remote Similarity	NPD5401	Approved
0.676	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6758	Remote Similarity	NPD6502	Phase 2
0.6757	Remote Similarity	NPD7768	Phase 2
0.6746	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD7046	Clinical (unspecified phase)
0.6733	Remote Similarity	NPD7565	Approved
0.6727	Remote Similarity	NPD1610	Phase 2
0.6724	Remote Similarity	NPD4108	Discontinued
0.6723	Remote Similarity	NPD3750	Approved
0.6723	Remote Similarity	NPD7466	Approved
0.6722	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6706	Remote Similarity	NPD3027	Phase 3
0.6703	Remote Similarity	NPD3817	Phase 2
0.6701	Remote Similarity	NPD7243	Clinical (unspecified phase)
0.6701	Remote Similarity	NPD3490	Discontinued
0.67	Remote Similarity	NPD6534	Approved
0.67	Remote Similarity	NPD6535	Approved
0.6699	Remote Similarity	NPD7999	Approved
0.6687	Remote Similarity	NPD1548	Phase 1
0.6686	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD4060	Phase 1
0.6686	Remote Similarity	NPD2203	Discontinued
0.6686	Remote Similarity	NPD4993	Discontinued
0.6686	Remote Similarity	NPD6032	Approved
0.6685	Remote Similarity	NPD1934	Approved
0.6685	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD6184	Discontinued
0.6667	Remote Similarity	NPD4123	Phase 3
0.6667	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD8059	Phase 3
0.6651	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD5563	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD4003	Phase 3
0.6647	Remote Similarity	NPD3685	Discontinued
0.6634	Remote Similarity	NPD6621	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6631	Remote Similarity	NPD6971	Discontinued
0.6631	Remote Similarity	NPD8031	Discontinued
0.663	Remote Similarity	NPD6677	Suspended
0.663	Remote Similarity	NPD3778	Approved
0.6629	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD4628	Phase 3
0.6629	Remote Similarity	NPD7033	Discontinued
0.6616	Remote Similarity	NPD1898	Discontinued
0.6615	Remote Similarity	NPD3751	Discontinued
0.6615	Remote Similarity	NPD7493	Clinical (unspecified phase)
0.6614	Remote Similarity	NPD6959	Discontinued
0.6612	Remote Similarity	NPD7458	Discontinued
0.6611	Remote Similarity	NPD4357	Discontinued
0.6611	Remote Similarity	NPD6799	Approved
0.6608	Remote Similarity	NPD4625	Phase 3
0.6607	Remote Similarity	NPD3225	Approved
0.66	Remote Similarity	NPD3819	Phase 2
0.6595	Remote Similarity	NPD5722	Discontinued
0.6592	Remote Similarity	NPD2219	Phase 1
0.6592	Remote Similarity	NPD2677	Approved
0.659	Remote Similarity	NPD5837	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD3787	Discontinued
0.6575	Remote Similarity	NPD3985	Discontinued
0.6574	Remote Similarity	NPD8366	Approved
0.6573	Remote Similarity	NPD5061	Approved
0.6573	Remote Similarity	NPD5062	Approved
0.6573	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD4538	Approved
0.6571	Remote Similarity	NPD4536	Approved
0.6571	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.657	Remote Similarity	NPD6798	Discontinued
0.657	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6568	Remote Similarity	NPD2797	Approved
0.6564	Remote Similarity	NPD7685	Pre-registration
0.6559	Remote Similarity	NPD5929	Approved
0.6559	Remote Similarity	NPD1465	Phase 2
0.6557	Remote Similarity	NPD3686	Approved
0.6557	Remote Similarity	NPD3687	Approved
0.6556	Remote Similarity	NPD3122	Phase 3
0.6554	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6554	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD4340	Discontinued

Structure

CID314656 OpenBabel06191716122D 45 49 0 0 1 0 0 0 0 0999 V2000 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0263 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -4.5000 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 3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -5.0000 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 1 13 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 40 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 16 21 1 0 0 0 0 16 23 2 0 0 0 0 17 41 1 0 0 0 0 18 44 1 0 0 0 0 19 30 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 27 1 0 0 0 0 20 33 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 22 36 1 6 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 6 0 0 0 25 31 1 0 0 0 0 25 40 1 1 0 0 0 26 33 2 3 0 0 0 26 37 1 0 0 0 0 27 38 2 0 0 0 0 27 42 1 0 0 0 0 28 41 1 1 0 0 0 28 45 1 0 0 0 0 29 32 2 0 0 0 0 29 39 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	54734320
ChEMBL	CHEMBL1097290
ZINC

Physicochemical Properties

Molecular Weight:	628.23
ALogP:	0.1429
MLogP:	3.33
XLogP:	3.491
# Rotatable Bonds:	18
Polar Surface Area:	209.81
# H-Bond Aceptor:	11
# H-Bond Donor:	6
# Rings:	5
# Heavy Atoms:	45

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