NPASS Natural Product

Natural Product: NPC250488

Natural Product ID:	NPC250488
Common Name:	5-Hydroxy-2,2,8-Trimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromene-6-Carbaldehyde
IUPAC Name:	5-hydroxy-2,2,8-trimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-6-carbaldehyde
Synonyms:
Molecular Formula:	C19H24O9
Standard InCHIKey:	AGBSYAOZFIUAOO-YYZLIPTLSA-N
Standard InCHI:	InChI=1S/C19H24O9/c1-8-16(27-18-15(25)14(24)13(23)11(7-21)26-18)10(6-20)12(22)9-4-5-19(2,3)28-17(8)9/h4-6,11,13-15,18,21-25H,7H2,1-3H3/t11-,13-,14+,15-,18+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2c(C=O)c(O)c3c(c2C)OC(C=C3)(C)C)[C@@H]([C@H]([C@@H]1O)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
NPO20620	Eucalyptus cypellocarpa	Species	Myrtaceae	Eukaryota				PMID[11000030]

Biological Activity

Activity Type	# Activity
Others	6

Activity Type	# Activity
Cell Line	1
Organism	1
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	5	%	8759172
NPT2	Others	Unspecified		Activity	=	31.8	%	8759172
NPT2	Others	Unspecified		Activity	=	90	%	25490700
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	30	%	17407813
NPT80	Cell Line	Raji	Homo sapiens	Activity	=	60	%	20055495
NPT2	Others	Unspecified		Activity	=	68.9	%	20055495

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 NPC250488 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	270
0.1-0.2	1122
0.2-0.3	2586
0.3-0.4	5937
0.4-0.5	7116
0.5-0.6	3714
0.6-0.7	4377
0.7-0.8	4206
0.8-0.85	1225
0.85-0.9	308
0.9-0.95	27
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9524	High Similarity	NPC38775
0.9333	High Similarity	NPC268950
0.9333	High Similarity	NPC211158
0.9333	High Similarity	NPC108706
0.9333	High Similarity	NPC78021
0.9333	High Similarity	NPC87304
0.9272	High Similarity	NPC470604
0.9272	High Similarity	NPC470603
0.9272	High Similarity	NPC470605
0.9216	High Similarity	NPC470607
0.915	High Similarity	NPC470606
0.915	High Similarity	NPC23817
0.9133	High Similarity	NPC191154
0.9103	High Similarity	NPC183672
0.9085	High Similarity	NPC17521
0.9079	High Similarity	NPC106625
0.9073	High Similarity	NPC134819
0.9038	High Similarity	NPC131745
0.9038	High Similarity	NPC44947
0.902	High Similarity	NPC95090
0.902	High Similarity	NPC99233
0.902	High Similarity	NPC27408
0.9013	High Similarity	NPC121001
0.9013	High Similarity	NPC259182
0.9007	High Similarity	NPC106025
0.9007	High Similarity	NPC214454
0.9007	High Similarity	NPC477240
0.9	High Similarity	NPC199335
0.8981	High Similarity	NPC179198
0.8981	High Similarity	NPC124155
0.8981	High Similarity	NPC66087
0.8981	High Similarity	NPC257566
0.8981	High Similarity	NPC278419
0.8974	High Similarity	NPC47923
0.8968	High Similarity	NPC73511
0.8961	High Similarity	NPC127406
0.8961	High Similarity	NPC206378
0.8954	High Similarity	NPC39360
0.8954	High Similarity	NPC29763
0.8954	High Similarity	NPC83283
0.8954	High Similarity	NPC143851
0.8954	High Similarity	NPC210003
0.8947	High Similarity	NPC190217
0.8933	High Similarity	NPC23084
0.8917	High Similarity	NPC259834
0.8917	High Similarity	NPC190450
0.891	High Similarity	NPC472320
0.8903	High Similarity	NPC161749
0.8903	High Similarity	NPC197896
0.8903	High Similarity	NPC43638
0.8903	High Similarity	NPC258035
0.8903	High Similarity	NPC65003
0.8903	High Similarity	NPC473512
0.8903	High Similarity	NPC122809
0.8903	High Similarity	NPC108831
0.8903	High Similarity	NPC129827
0.8903	High Similarity	NPC156457
0.8903	High Similarity	NPC60966
0.8903	High Similarity	NPC6985
0.8903	High Similarity	NPC44931
0.8903	High Similarity	NPC313163
0.8903	High Similarity	NPC182634
0.8896	High Similarity	NPC72649
0.8896	High Similarity	NPC97052
0.8896	High Similarity	NPC39351
0.8896	High Similarity	NPC169248
0.8896	High Similarity	NPC26195
0.8889	High Similarity	NPC259767
0.8889	High Similarity	NPC88484
0.8882	High Similarity	NPC213723
0.8874	High Similarity	NPC10097
0.8874	High Similarity	NPC472345
0.8859	High Similarity	NPC112749
0.8859	High Similarity	NPC18886
0.8854	High Similarity	NPC303913
0.8846	High Similarity	NPC111929
0.8846	High Similarity	NPC41121
0.8846	High Similarity	NPC473634
0.8846	High Similarity	NPC138811
0.8846	High Similarity	NPC320283
0.8846	High Similarity	NPC472459
0.8846	High Similarity	NPC22062
0.8839	High Similarity	NPC45165
0.8839	High Similarity	NPC307938
0.8839	High Similarity	NPC170475
0.8839	High Similarity	NPC265480
0.8839	High Similarity	NPC203500
0.8839	High Similarity	NPC149368
0.8839	High Similarity	NPC323593
0.8824	High Similarity	NPC23253
0.8816	High Similarity	NPC307052
0.8816	High Similarity	NPC139966
0.8808	High Similarity	NPC218685
0.8808	High Similarity	NPC85773
0.8797	High Similarity	NPC150164
0.8797	High Similarity	NPC93215
0.879	High Similarity	NPC473623
0.879	High Similarity	NPC246469
0.879	High Similarity	NPC153342
0.879	High Similarity	NPC200708
0.879	High Similarity	NPC142860
0.879	High Similarity	NPC187379
0.879	High Similarity	NPC271270
0.879	High Similarity	NPC97285
0.8782	High Similarity	NPC135391
0.8782	High Similarity	NPC78263
0.8782	High Similarity	NPC77672
0.8782	High Similarity	NPC197304
0.8782	High Similarity	NPC133671
0.8782	High Similarity	NPC54802
0.8766	High Similarity	NPC256141
0.8766	High Similarity	NPC56232
0.8766	High Similarity	NPC150123
0.8766	High Similarity	NPC10807
0.8766	High Similarity	NPC161881
0.8766	High Similarity	NPC244583
0.8758	High Similarity	NPC5319
0.8742	High Similarity	NPC474302
0.8742	High Similarity	NPC121703
0.8734	High Similarity	NPC173582
0.8734	High Similarity	NPC181465
0.8734	High Similarity	NPC139320
0.8734	High Similarity	NPC159579
0.8734	High Similarity	NPC259957
0.8734	High Similarity	NPC476215
0.8734	High Similarity	NPC215710
0.8734	High Similarity	NPC224530
0.8734	High Similarity	NPC163242
0.8734	High Similarity	NPC216496
0.8734	High Similarity	NPC116458
0.8734	High Similarity	NPC246943
0.8734	High Similarity	NPC129217
0.8734	High Similarity	NPC101636
0.8734	High Similarity	NPC85707
0.8734	High Similarity	NPC265885
0.8734	High Similarity	NPC276377
0.8734	High Similarity	NPC473438
0.8734	High Similarity	NPC48093
0.8734	High Similarity	NPC253788
0.8734	High Similarity	NPC249281
0.8733	High Similarity	NPC471621
0.8726	High Similarity	NPC308265
0.8726	High Similarity	NPC43761
0.8718	High Similarity	NPC261866
0.8718	High Similarity	NPC295613
0.8718	High Similarity	NPC473657
0.871	High Similarity	NPC180301
0.871	High Similarity	NPC223701
0.871	High Similarity	NPC7989
0.871	High Similarity	NPC472583
0.871	High Similarity	NPC248793
0.8704	High Similarity	NPC150767
0.8704	High Similarity	NPC78734
0.8704	High Similarity	NPC76047
0.8701	High Similarity	NPC471676
0.8701	High Similarity	NPC328740
0.8701	High Similarity	NPC209846
0.8701	High Similarity	NPC244577
0.8701	High Similarity	NPC472422
0.8701	High Similarity	NPC472420
0.8701	High Similarity	NPC477897
0.8701	High Similarity	NPC471677
0.8701	High Similarity	NPC289774
0.8701	High Similarity	NPC263384
0.8693	High Similarity	NPC472628
0.8688	High Similarity	NPC72016
0.8688	High Similarity	NPC294722
0.8684	High Similarity	NPC47388
0.8684	High Similarity	NPC91902
0.8684	High Similarity	NPC177995
0.8684	High Similarity	NPC302989
0.8684	High Similarity	NPC285748
0.8684	High Similarity	NPC473133
0.8684	High Similarity	NPC470670
0.8684	High Similarity	NPC474108
0.8684	High Similarity	NPC472627
0.8679	High Similarity	NPC127782
0.8679	High Similarity	NPC300537
0.8679	High Similarity	NPC240306
0.8679	High Similarity	NPC475382
0.8679	High Similarity	NPC298171
0.8679	High Similarity	NPC27942
0.8675	High Similarity	NPC474044
0.8671	High Similarity	NPC304741
0.8671	High Similarity	NPC271479
0.8671	High Similarity	NPC136761
0.8671	High Similarity	NPC470405
0.8671	High Similarity	NPC471079
0.8667	High Similarity	NPC276565
0.8662	High Similarity	NPC288084
0.8654	High Similarity	NPC207809
0.8654	High Similarity	NPC92395
0.8654	High Similarity	NPC304207
0.8654	High Similarity	NPC111341
0.8654	High Similarity	NPC48579
0.8654	High Similarity	NPC217706
0.8654	High Similarity	NPC470681
0.8654	High Similarity	NPC87404
0.8654	High Similarity	NPC259710
0.8654	High Similarity	NPC304745

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC250488 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	278
0.1-0.2	861
0.2-0.3	1957
0.3-0.4	2734
0.4-0.5	1890
0.5-0.6	1009
0.6-0.7	291
0.7-0.8	118
0.8-0.85	20
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8903	High Similarity	NPD4381	Clinical (unspecified phase)
0.8758	High Similarity	NPD7804	Clinical (unspecified phase)
0.8516	High Similarity	NPD4380	Phase 2
0.8485	Intermediate Similarity	NPD6559	Discontinued
0.8415	Intermediate Similarity	NPD7054	Approved
0.8408	Intermediate Similarity	NPD6801	Discontinued
0.8364	Intermediate Similarity	NPD7074	Phase 3
0.8364	Intermediate Similarity	NPD7472	Approved
0.8354	Intermediate Similarity	NPD3818	Discontinued
0.8313	Intermediate Similarity	NPD7075	Discontinued
0.8313	Intermediate Similarity	NPD6797	Phase 2
0.8263	Intermediate Similarity	NPD7251	Discontinued
0.8239	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8214	Intermediate Similarity	NPD7808	Phase 3
0.8194	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8194	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8107	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8063	Intermediate Similarity	NPD1934	Approved
0.8039	Intermediate Similarity	NPD1549	Phase 2
0.8	Intermediate Similarity	NPD7411	Suspended
0.7963	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7904	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7904	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7904	Intermediate Similarity	NPD6166	Phase 2
0.7871	Intermediate Similarity	NPD2800	Approved
0.7829	Intermediate Similarity	NPD6651	Approved
0.7792	Intermediate Similarity	NPD2796	Approved
0.7791	Intermediate Similarity	NPD7819	Suspended
0.7791	Intermediate Similarity	NPD2801	Approved
0.7785	Intermediate Similarity	NPD6799	Approved
0.7763	Intermediate Similarity	NPD5124	Phase 1
0.7763	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD5403	Approved
0.7744	Intermediate Similarity	NPD3817	Phase 2
0.7736	Intermediate Similarity	NPD2533	Approved
0.7736	Intermediate Similarity	NPD2532	Approved
0.7736	Intermediate Similarity	NPD2534	Approved
0.7727	Intermediate Similarity	NPD1510	Phase 2
0.7725	Intermediate Similarity	NPD6959	Discontinued
0.7697	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7676	Intermediate Similarity	NPD7584	Approved
0.7673	Intermediate Similarity	NPD1511	Approved
0.764	Intermediate Similarity	NPD920	Approved
0.764	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7625	Intermediate Similarity	NPD5401	Approved
0.7607	Intermediate Similarity	NPD6599	Discontinued
0.7595	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7593	Intermediate Similarity	NPD1653	Approved
0.7588	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD1240	Approved
0.7578	Intermediate Similarity	NPD1512	Approved
0.7564	Intermediate Similarity	NPD1551	Phase 2
0.753	Intermediate Similarity	NPD5402	Approved
0.7485	Intermediate Similarity	NPD3882	Suspended
0.7485	Intermediate Similarity	NPD7768	Phase 2
0.7484	Intermediate Similarity	NPD1607	Approved
0.7471	Intermediate Similarity	NPD6232	Discontinued
0.747	Intermediate Similarity	NPD8455	Phase 2
0.7468	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7457	Intermediate Similarity	NPD5844	Phase 1
0.7456	Intermediate Similarity	NPD5494	Approved
0.7443	Intermediate Similarity	NPD8313	Approved
0.7443	Intermediate Similarity	NPD8312	Approved
0.7432	Intermediate Similarity	NPD1091	Approved
0.7421	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD4628	Phase 3
0.7354	Intermediate Similarity	NPD7585	Approved
0.7351	Intermediate Similarity	NPD6779	Approved
0.7351	Intermediate Similarity	NPD6777	Approved
0.7351	Intermediate Similarity	NPD6778	Approved
0.7351	Intermediate Similarity	NPD6782	Approved
0.7351	Intermediate Similarity	NPD6776	Approved
0.7351	Intermediate Similarity	NPD6781	Approved
0.7351	Intermediate Similarity	NPD6780	Approved
0.7341	Intermediate Similarity	NPD7473	Discontinued
0.7338	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7302	Intermediate Similarity	NPD7583	Approved
0.7294	Intermediate Similarity	NPD919	Approved
0.7283	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD7033	Discontinued
0.7273	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD3750	Approved
0.7267	Intermediate Similarity	NPD5710	Approved
0.7267	Intermediate Similarity	NPD5711	Approved
0.7257	Intermediate Similarity	NPD7286	Phase 2
0.724	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.724	Intermediate Similarity	NPD7783	Phase 2
0.7235	Intermediate Similarity	NPD3749	Approved
0.7234	Intermediate Similarity	NPD7435	Discontinued
0.7233	Intermediate Similarity	NPD2935	Discontinued
0.7232	Intermediate Similarity	NPD7685	Pre-registration
0.7209	Intermediate Similarity	NPD7199	Phase 2
0.7209	Intermediate Similarity	NPD1247	Approved
0.7205	Intermediate Similarity	NPD1243	Approved
0.7205	Intermediate Similarity	NPD1652	Phase 2
0.72	Intermediate Similarity	NPD3751	Discontinued
0.7197	Intermediate Similarity	NPD1933	Approved
0.7191	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD5953	Discontinued
0.7174	Intermediate Similarity	NPD6535	Approved
0.7174	Intermediate Similarity	NPD6534	Approved
0.7168	Intermediate Similarity	NPD3787	Discontinued
0.716	Intermediate Similarity	NPD1465	Phase 2
0.7143	Intermediate Similarity	NPD7698	Approved
0.7143	Intermediate Similarity	NPD7696	Phase 3
0.7143	Intermediate Similarity	NPD7697	Approved
0.7135	Intermediate Similarity	NPD8151	Discontinued
0.7115	Intermediate Similarity	NPD2313	Discontinued
0.7108	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD7870	Phase 2
0.7105	Intermediate Similarity	NPD7871	Phase 2
0.7102	Intermediate Similarity	NPD7228	Approved
0.7101	Intermediate Similarity	NPD37	Approved
0.7093	Intermediate Similarity	NPD6234	Discontinued
0.709	Intermediate Similarity	NPD6823	Phase 2
0.7083	Intermediate Similarity	NPD7701	Phase 2
0.7081	Intermediate Similarity	NPD4363	Phase 3
0.7081	Intermediate Similarity	NPD4360	Phase 2
0.7076	Intermediate Similarity	NPD4967	Phase 2
0.7076	Intermediate Similarity	NPD4966	Approved
0.7076	Intermediate Similarity	NPD4965	Approved
0.7059	Intermediate Similarity	NPD7700	Phase 2
0.7059	Intermediate Similarity	NPD7699	Phase 2
0.7055	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD9717	Approved
0.7037	Intermediate Similarity	NPD2424	Discontinued
0.7033	Intermediate Similarity	NPD8434	Phase 2
0.7029	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD1613	Approved
0.7024	Intermediate Similarity	NPD7458	Discontinued
0.7013	Intermediate Similarity	NPD1203	Approved
0.701	Intermediate Similarity	NPD7874	Approved
0.701	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD6674	Discontinued
0.6987	Remote Similarity	NPD6832	Phase 2
0.6981	Remote Similarity	NPD230	Phase 1
0.6974	Remote Similarity	NPD422	Phase 1
0.6974	Remote Similarity	NPD7801	Approved
0.6957	Remote Similarity	NPD2799	Discontinued
0.6957	Remote Similarity	NPD3748	Approved
0.6957	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD3226	Approved
0.6914	Remote Similarity	NPD6100	Approved
0.6914	Remote Similarity	NPD6099	Approved
0.6899	Remote Similarity	NPD6798	Discontinued
0.6894	Remote Similarity	NPD7097	Phase 1
0.6885	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD4908	Phase 1
0.6875	Remote Similarity	NPD447	Suspended
0.6871	Remote Similarity	NPD2346	Discontinued
0.6869	Remote Similarity	NPD7930	Approved
0.6863	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD2798	Approved
0.6845	Remote Similarity	NPD6212	Phase 3
0.6845	Remote Similarity	NPD6213	Phase 3
0.6845	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD8320	Phase 1
0.6839	Remote Similarity	NPD8319	Approved
0.6821	Remote Similarity	NPD9545	Approved
0.6821	Remote Similarity	NPD1548	Phase 1
0.6807	Remote Similarity	NPD6190	Approved
0.68	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6795	Remote Similarity	NPD2797	Approved
0.6792	Remote Similarity	NPD3268	Approved
0.6786	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD4361	Phase 2
0.6772	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD6005	Phase 3
0.6768	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD6002	Phase 3
0.6768	Remote Similarity	NPD6004	Phase 3
0.6768	Remote Similarity	NPD7266	Discontinued
0.6768	Remote Similarity	NPD2344	Approved
0.6766	Remote Similarity	NPD5058	Phase 3
0.6763	Remote Similarity	NPD5761	Phase 2
0.6763	Remote Similarity	NPD5760	Phase 2
0.6758	Remote Similarity	NPD7240	Approved
0.6757	Remote Similarity	NPD8150	Discontinued
0.6753	Remote Similarity	NPD1610	Phase 2
0.6752	Remote Similarity	NPD1019	Discontinued
0.675	Remote Similarity	NPD6233	Phase 2
0.6748	Remote Similarity	NPD4308	Phase 3
0.6742	Remote Similarity	NPD3926	Phase 2
0.674	Remote Similarity	NPD1729	Discontinued
0.6731	Remote Similarity	NPD3225	Approved
0.673	Remote Similarity	NPD3027	Phase 3
0.6726	Remote Similarity	NPD7390	Discontinued
0.6725	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD7501	Clinical (unspecified phase)

Structure

NPC250488 OpenBabel07101718222D 28 30 0 0 1 0 0 0 0 0999 V2000 -1.7321 1.0000 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 1.7321 1.0000 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 0.0000 4.0000 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 -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 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 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 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 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 -1.7321 3.0000 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 8 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 20 2 0 0 0 0 7 21 1 0 0 0 0 8 16 1 0 0 0 0 8 17 2 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 7 1 6 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 1 0 0 0 14 15 1 0 0 0 0 14 24 1 6 0 0 0 15 18 1 0 0 0 0 15 25 1 1 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 6 0 0 0 19 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	503736
ChEMBL	CHEMBL519220
ZINC

Physicochemical Properties

Molecular Weight:	396.14
ALogP:	-1.3101
MLogP:	2.56
XLogP:	0.391
# Rotatable Bonds:	12
Polar Surface Area:	145.91
# H-Bond Aceptor:	6
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	28

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