NPASS Natural Product

Natural Product: NPC323965

Natural Product ID:	NPC323965
Common Name:	n.a.
IUPAC Name:
Synonyms:	(-)-Cereoaldomine
Molecular Formula:	C16H15NO5
Standard InCHIKey:	LCSBVTRDUJHTLY-LURJTMIESA-N
Standard InCHI:	InChI=1S/C16H15NO5/c1-6-16(2,3)11-14(21)12(17)10-9(15(11)22-6)7(5-18)4-8(19)13(10)20/h4-6,17,19-20H,1-3H3/t6-/m0/s1
Canonical SMILES:	O=Cc1cc(O)c(c2c1C1=C(C(=O)C2=N)C([C@@H](O1)C)(C)C)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
NPO6989	Coniothyrium cereale	Species	Coniothyriaceae	Eukaryota				PMID[21923104]

Biological Activity

Activity Type	# Activity
IC50	7

Activity Type	# Activity
Individual Protein	4
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT279	Individual Protein	Leukocyte elastase	Homo sapiens	IC50	=	3010	nM	21923104
NPT2	Others	Unspecified		IC50	>	50000	nM	21923104
NPT670	Individual Protein	Thrombin	Homo sapiens	IC50	>	50000	nM	21923104
NPT201	Individual Protein	Papain	Carica papaya	IC50	>	50000	nM	21923104
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	IC50	>	50000	nM	21923104

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 NPC323965 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	196
0.1-0.2	972
0.2-0.3	2145
0.3-0.4	5094
0.4-0.5	8016
0.5-0.6	4192
0.6-0.7	7881
0.7-0.8	2383
0.8-0.85	10
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8487	Intermediate Similarity	NPC119542
0.8302	Intermediate Similarity	NPC476821
0.8176	Intermediate Similarity	NPC258856
0.8158	Intermediate Similarity	NPC477407
0.8113	Intermediate Similarity	NPC275278
0.8065	Intermediate Similarity	NPC326847
0.8063	Intermediate Similarity	NPC75295
0.8063	Intermediate Similarity	NPC225351
0.8049	Intermediate Similarity	NPC131121
0.8047	Intermediate Similarity	NPC476822
0.7975	Intermediate Similarity	NPC142654
0.7975	Intermediate Similarity	NPC471853
0.7953	Intermediate Similarity	NPC263212
0.7952	Intermediate Similarity	NPC180901
0.7952	Intermediate Similarity	NPC300757
0.7949	Intermediate Similarity	NPC38158
0.7949	Intermediate Similarity	NPC475111
0.7937	Intermediate Similarity	NPC50954
0.7901	Intermediate Similarity	NPC246229
0.7901	Intermediate Similarity	NPC191899
0.7892	Intermediate Similarity	NPC62051
0.7879	Intermediate Similarity	NPC124842
0.7879	Intermediate Similarity	NPC75377
0.7879	Intermediate Similarity	NPC221249
0.7875	Intermediate Similarity	NPC248068
0.7871	Intermediate Similarity	NPC239855
0.7871	Intermediate Similarity	NPC59459
0.787	Intermediate Similarity	NPC21046
0.7866	Intermediate Similarity	NPC478219
0.7862	Intermediate Similarity	NPC327187
0.7848	Intermediate Similarity	NPC230811
0.784	Intermediate Similarity	NPC84786
0.7806	Intermediate Similarity	NPC477406
0.7798	Intermediate Similarity	NPC478223
0.7791	Intermediate Similarity	NPC474991
0.7791	Intermediate Similarity	NPC273798
0.7791	Intermediate Similarity	NPC473286
0.7778	Intermediate Similarity	NPC196941
0.7778	Intermediate Similarity	NPC309169
0.7771	Intermediate Similarity	NPC473201
0.7771	Intermediate Similarity	NPC302783
0.7764	Intermediate Similarity	NPC314271
0.7756	Intermediate Similarity	NPC4170
0.7756	Intermediate Similarity	NPC263817
0.7756	Intermediate Similarity	NPC138472
0.775	Intermediate Similarity	NPC476534
0.7747	Intermediate Similarity	NPC289223
0.7744	Intermediate Similarity	NPC77598
0.7744	Intermediate Similarity	NPC127046
0.7744	Intermediate Similarity	NPC52692
0.7736	Intermediate Similarity	NPC112135
0.7733	Intermediate Similarity	NPC473313
0.7733	Intermediate Similarity	NPC472278
0.7733	Intermediate Similarity	NPC18100
0.7733	Intermediate Similarity	NPC329669
0.7725	Intermediate Similarity	NPC180388
0.7722	Intermediate Similarity	NPC156307
0.7719	Intermediate Similarity	NPC131905
0.7716	Intermediate Similarity	NPC469615
0.7711	Intermediate Similarity	NPC280295
0.7711	Intermediate Similarity	NPC225854
0.7711	Intermediate Similarity	NPC31132
0.7706	Intermediate Similarity	NPC477410
0.7706	Intermediate Similarity	NPC85121
0.7702	Intermediate Similarity	NPC84273
0.7697	Intermediate Similarity	NPC46549
0.7697	Intermediate Similarity	NPC132810
0.7697	Intermediate Similarity	NPC264229
0.7692	Intermediate Similarity	NPC313299
0.7692	Intermediate Similarity	NPC165612
0.7692	Intermediate Similarity	NPC213401
0.7688	Intermediate Similarity	NPC472277
0.7679	Intermediate Similarity	NPC281703
0.7679	Intermediate Similarity	NPC93552
0.7679	Intermediate Similarity	NPC107109
0.7679	Intermediate Similarity	NPC477047
0.7679	Intermediate Similarity	NPC125487
0.7679	Intermediate Similarity	NPC477048
0.7674	Intermediate Similarity	NPC470694
0.7669	Intermediate Similarity	NPC471451
0.7669	Intermediate Similarity	NPC105213
0.7669	Intermediate Similarity	NPC126707
0.7669	Intermediate Similarity	NPC469683
0.7665	Intermediate Similarity	NPC78505
0.7661	Intermediate Similarity	NPC313368
0.7661	Intermediate Similarity	NPC472961
0.7661	Intermediate Similarity	NPC472962
0.7661	Intermediate Similarity	NPC476283
0.7654	Intermediate Similarity	NPC11314
0.7647	Intermediate Similarity	NPC296044
0.7647	Intermediate Similarity	NPC167098
0.7644	Intermediate Similarity	NPC165460
0.7643	Intermediate Similarity	NPC111845
0.764	Intermediate Similarity	NPC478050
0.7633	Intermediate Similarity	NPC472835
0.7633	Intermediate Similarity	NPC79998
0.7633	Intermediate Similarity	NPC471456
0.763	Intermediate Similarity	NPC475055
0.763	Intermediate Similarity	NPC205265
0.763	Intermediate Similarity	NPC472281
0.763	Intermediate Similarity	NPC101769
0.763	Intermediate Similarity	NPC100420
0.7625	Intermediate Similarity	NPC141368
0.7622	Intermediate Similarity	NPC9370
0.7622	Intermediate Similarity	NPC287495
0.7622	Intermediate Similarity	NPC474630
0.7619	Intermediate Similarity	NPC161159
0.7619	Intermediate Similarity	NPC137125
0.7619	Intermediate Similarity	NPC470340
0.7619	Intermediate Similarity	NPC3744
0.7619	Intermediate Similarity	NPC180944
0.7616	Intermediate Similarity	NPC32694
0.7616	Intermediate Similarity	NPC469889
0.7616	Intermediate Similarity	NPC266365
0.7616	Intermediate Similarity	NPC187354
0.7613	Intermediate Similarity	NPC226855
0.761	Intermediate Similarity	NPC471690
0.7602	Intermediate Similarity	NPC245891
0.7602	Intermediate Similarity	NPC228501
0.7602	Intermediate Similarity	NPC104876
0.7602	Intermediate Similarity	NPC210459
0.7597	Intermediate Similarity	NPC324209
0.7595	Intermediate Similarity	NPC204582
0.7593	Intermediate Similarity	NPC470842
0.7588	Intermediate Similarity	NPC14561
0.7588	Intermediate Similarity	NPC150227
0.7588	Intermediate Similarity	NPC471968
0.7588	Intermediate Similarity	NPC5379
0.7588	Intermediate Similarity	NPC77807
0.7586	Intermediate Similarity	NPC326520
0.7586	Intermediate Similarity	NPC211592
0.7576	Intermediate Similarity	NPC39361
0.7576	Intermediate Similarity	NPC58752
0.7576	Intermediate Similarity	NPC268366
0.7574	Intermediate Similarity	NPC155686
0.7574	Intermediate Similarity	NPC474000
0.7571	Intermediate Similarity	NPC307286
0.7564	Intermediate Similarity	NPC117609
0.7562	Intermediate Similarity	NPC277559
0.7561	Intermediate Similarity	NPC29932
0.7561	Intermediate Similarity	NPC213900
0.7561	Intermediate Similarity	NPC113397
0.756	Intermediate Similarity	NPC132990
0.756	Intermediate Similarity	NPC118427
0.756	Intermediate Similarity	NPC272566
0.756	Intermediate Similarity	NPC227485
0.756	Intermediate Similarity	NPC70320
0.756	Intermediate Similarity	NPC144283
0.756	Intermediate Similarity	NPC265862
0.756	Intermediate Similarity	NPC46882
0.756	Intermediate Similarity	NPC92747
0.7558	Intermediate Similarity	NPC36217
0.7558	Intermediate Similarity	NPC84571
0.7558	Intermediate Similarity	NPC45146
0.7558	Intermediate Similarity	NPC235018
0.7558	Intermediate Similarity	NPC321399
0.7557	Intermediate Similarity	NPC288813
0.7548	Intermediate Similarity	NPC3009
0.7546	Intermediate Similarity	NPC176030
0.7546	Intermediate Similarity	NPC184935
0.7546	Intermediate Similarity	NPC141817
0.7546	Intermediate Similarity	NPC169214
0.7546	Intermediate Similarity	NPC201297
0.7546	Intermediate Similarity	NPC192597
0.7546	Intermediate Similarity	NPC229218
0.7545	Intermediate Similarity	NPC134293
0.7545	Intermediate Similarity	NPC303989
0.7544	Intermediate Similarity	NPC77679
0.7544	Intermediate Similarity	NPC37543
0.7544	Intermediate Similarity	NPC199463
0.7544	Intermediate Similarity	NPC143328
0.7544	Intermediate Similarity	NPC178976
0.7544	Intermediate Similarity	NPC190020
0.7544	Intermediate Similarity	NPC84935
0.7543	Intermediate Similarity	NPC43065
0.7543	Intermediate Similarity	NPC200726
0.7543	Intermediate Similarity	NPC255787
0.7543	Intermediate Similarity	NPC170245
0.7542	Intermediate Similarity	NPC475054
0.7532	Intermediate Similarity	NPC310662
0.7531	Intermediate Similarity	NPC156872
0.7531	Intermediate Similarity	NPC290664
0.753	Intermediate Similarity	NPC166583
0.753	Intermediate Similarity	NPC470757
0.753	Intermediate Similarity	NPC58373
0.753	Intermediate Similarity	NPC5568
0.753	Intermediate Similarity	NPC53362
0.7529	Intermediate Similarity	NPC234485
0.7529	Intermediate Similarity	NPC249181
0.7529	Intermediate Similarity	NPC268008
0.7529	Intermediate Similarity	NPC199926
0.7529	Intermediate Similarity	NPC82592
0.7529	Intermediate Similarity	NPC478133
0.7529	Intermediate Similarity	NPC220313
0.7529	Intermediate Similarity	NPC476295
0.7529	Intermediate Similarity	NPC16082
0.7529	Intermediate Similarity	NPC100849
0.7529	Intermediate Similarity	NPC67396
0.7528	Intermediate Similarity	NPC471969
0.7516	Intermediate Similarity	NPC206207

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC323965 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	161
0.1-0.2	708
0.2-0.3	1335
0.3-0.4	2402
0.4-0.5	2621
0.5-0.6	1358
0.6-0.7	548
0.7-0.8	28
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7611	Intermediate Similarity	NPD8150	Discontinued
0.7471	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD230	Phase 1
0.7394	Intermediate Similarity	NPD3300	Phase 2
0.731	Intermediate Similarity	NPD1934	Approved
0.7305	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD9494	Approved
0.7202	Intermediate Similarity	NPD2532	Approved
0.7202	Intermediate Similarity	NPD2533	Approved
0.7202	Intermediate Similarity	NPD2534	Approved
0.7184	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD3882	Suspended
0.7169	Intermediate Similarity	NPD8166	Discontinued
0.7169	Intermediate Similarity	NPD4628	Phase 3
0.7151	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD2800	Approved
0.7098	Intermediate Similarity	NPD6823	Phase 2
0.7079	Intermediate Similarity	NPD6232	Discontinued
0.7073	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7072	Intermediate Similarity	NPD5844	Phase 1
0.7069	Intermediate Similarity	NPD2801	Approved
0.7056	Intermediate Similarity	NPD7473	Discontinued
0.7041	Intermediate Similarity	NPD1511	Approved
0.7037	Intermediate Similarity	NPD943	Approved
0.7035	Intermediate Similarity	NPD3455	Phase 2
0.7017	Intermediate Similarity	NPD3818	Discontinued
0.701	Intermediate Similarity	NPD3057	Approved
0.701	Intermediate Similarity	NPD2491	Approved
0.6994	Remote Similarity	NPD4380	Phase 2
0.6983	Remote Similarity	NPD5711	Approved
0.6983	Remote Similarity	NPD5710	Approved
0.6971	Remote Similarity	NPD1465	Phase 2
0.697	Remote Similarity	NPD8151	Discontinued
0.697	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD5494	Approved
0.6959	Remote Similarity	NPD1512	Approved
0.6957	Remote Similarity	NPD3658	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD3226	Approved
0.6927	Remote Similarity	NPD6959	Discontinued
0.6923	Remote Similarity	NPD3533	Approved
0.6923	Remote Similarity	NPD3448	Approved
0.6923	Remote Similarity	NPD2972	Approved
0.6919	Remote Similarity	NPD5026	Approved
0.6919	Remote Similarity	NPD5028	Approved
0.6919	Remote Similarity	NPD5034	Approved
0.6919	Remote Similarity	NPD4954	Approved
0.6919	Remote Similarity	NPD4955	Approved
0.6919	Remote Similarity	NPD36	Approved
0.6914	Remote Similarity	NPD3764	Approved
0.6911	Remote Similarity	NPD6534	Approved
0.6911	Remote Similarity	NPD6535	Approved
0.691	Remote Similarity	NPD6234	Discontinued
0.6907	Remote Similarity	NPD6781	Approved
0.6907	Remote Similarity	NPD6778	Approved
0.6907	Remote Similarity	NPD6782	Approved
0.6907	Remote Similarity	NPD6780	Approved
0.6907	Remote Similarity	NPD6777	Approved
0.6907	Remote Similarity	NPD6779	Approved
0.6907	Remote Similarity	NPD6776	Approved
0.6906	Remote Similarity	NPD6166	Phase 2
0.6906	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6898	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD7819	Suspended
0.6865	Remote Similarity	NPD5030	Phase 2
0.6862	Remote Similarity	NPD5037	Approved
0.6862	Remote Similarity	NPD5038	Approved
0.6862	Remote Similarity	NPD8434	Phase 2
0.6848	Remote Similarity	NPD4097	Suspended
0.6845	Remote Similarity	NPD7907	Approved
0.6839	Remote Similarity	NPD2649	Approved
0.6839	Remote Similarity	NPD9545	Approved
0.6839	Remote Similarity	NPD2651	Approved
0.6833	Remote Similarity	NPD1247	Approved
0.6829	Remote Similarity	NPD4111	Phase 1
0.6829	Remote Similarity	NPD4665	Approved
0.6824	Remote Similarity	NPD6190	Approved
0.6816	Remote Similarity	NPD7801	Approved
0.6813	Remote Similarity	NPD1470	Approved
0.6811	Remote Similarity	NPD3823	Discontinued
0.6811	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD5036	Approved
0.6804	Remote Similarity	NPD7699	Phase 2
0.6804	Remote Similarity	NPD7700	Phase 2
0.6802	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6795	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6791	Remote Similarity	NPD5035	Approved
0.6786	Remote Similarity	NPD2346	Discontinued
0.6786	Remote Similarity	NPD2494	Approved
0.6786	Remote Similarity	NPD2493	Approved
0.6774	Remote Similarity	NPD6559	Discontinued
0.6774	Remote Similarity	NPD5027	Approved
0.6774	Remote Similarity	NPD5029	Approved
0.6774	Remote Similarity	NPD5031	Approved
0.6771	Remote Similarity	NPD6213	Phase 3
0.6771	Remote Similarity	NPD6212	Phase 3
0.6771	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD1510	Phase 2
0.6765	Remote Similarity	NPD3750	Approved
0.6765	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD4110	Phase 3
0.6761	Remote Similarity	NPD6386	Approved
0.6761	Remote Similarity	NPD6385	Approved
0.676	Remote Similarity	NPD7075	Discontinued
0.6757	Remote Similarity	NPD7074	Phase 3
0.6754	Remote Similarity	NPD2490	Approved
0.6754	Remote Similarity	NPD2488	Approved
0.6752	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD1607	Approved
0.6746	Remote Similarity	NPD1549	Phase 2
0.6744	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6743	Remote Similarity	NPD7458	Discontinued
0.674	Remote Similarity	NPD8127	Discontinued
0.6739	Remote Similarity	NPD2163	Approved
0.6735	Remote Similarity	NPD4107	Approved
0.6733	Remote Similarity	NPD5676	Approved
0.673	Remote Similarity	NPD9269	Phase 2
0.6727	Remote Similarity	NPD1240	Approved
0.6726	Remote Similarity	NPD2935	Discontinued
0.6723	Remote Similarity	NPD37	Approved
0.6722	Remote Similarity	NPD919	Approved
0.6717	Remote Similarity	NPD7435	Discontinued
0.6717	Remote Similarity	NPD7698	Approved
0.6717	Remote Similarity	NPD7696	Phase 3
0.6717	Remote Similarity	NPD7697	Approved
0.6705	Remote Similarity	NPD6599	Discontinued
0.6704	Remote Similarity	NPD4965	Approved
0.6704	Remote Similarity	NPD4967	Phase 2
0.6704	Remote Similarity	NPD4966	Approved
0.6703	Remote Similarity	NPD7054	Approved
0.6702	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.6701	Remote Similarity	NPD3452	Approved
0.6701	Remote Similarity	NPD3450	Approved
0.6699	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD2344	Approved
0.6685	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD7870	Phase 2
0.6683	Remote Similarity	NPD4582	Approved
0.6683	Remote Similarity	NPD7871	Phase 2
0.6683	Remote Similarity	NPD4583	Approved
0.6667	Remote Similarity	NPD6273	Approved
0.6667	Remote Similarity	NPD7003	Approved
0.6667	Remote Similarity	NPD7472	Approved
0.6667	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1201	Approved
0.6649	Remote Similarity	NPD7228	Approved
0.6649	Remote Similarity	NPD7177	Discontinued
0.6648	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD3817	Phase 2
0.6647	Remote Similarity	NPD6651	Approved
0.6647	Remote Similarity	NPD7390	Discontinued
0.6647	Remote Similarity	NPD2424	Discontinued
0.6647	Remote Similarity	NPD4357	Discontinued
0.6646	Remote Similarity	NPD2932	Approved
0.6633	Remote Similarity	NPD4004	Approved
0.6633	Remote Similarity	NPD4002	Approved
0.6632	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD5968	Phase 3
0.6631	Remote Similarity	NPD6797	Phase 2
0.663	Remote Similarity	NPD6894	Phase 1
0.6629	Remote Similarity	NPD920	Approved
0.6627	Remote Similarity	NPD6100	Approved
0.6627	Remote Similarity	NPD6099	Approved
0.6627	Remote Similarity	NPD826	Approved
0.6627	Remote Similarity	NPD3620	Phase 2
0.6627	Remote Similarity	NPD825	Approved
0.6627	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD1558	Phase 1
0.6625	Remote Similarity	NPD3972	Approved
0.6616	Remote Similarity	NPD4482	Phase 3
0.6604	Remote Similarity	NPD8059	Phase 3
0.6604	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6603	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6601	Remote Similarity	NPD7874	Approved
0.6601	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD7251	Discontinued
0.6596	Remote Similarity	NPD7685	Pre-registration
0.6596	Remote Similarity	NPD7038	Approved
0.6596	Remote Similarity	NPD7039	Approved
0.6592	Remote Similarity	NPD5760	Phase 2
0.6592	Remote Similarity	NPD5761	Phase 2
0.6584	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6582	Remote Similarity	NPD2973	Approved
0.6582	Remote Similarity	NPD2974	Approved
0.6582	Remote Similarity	NPD2975	Approved
0.6576	Remote Similarity	NPD5242	Approved
0.6575	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6568	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6568	Remote Similarity	NPD2799	Discontinued
0.6566	Remote Similarity	NPD7501	Clinical (unspecified phase)

Structure

CID323965 OpenBabel06191716172D 22 24 0 0 1 0 0 0 0 0999 V2000 -1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 2.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 2.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8171 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 2.8090 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 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 18 2 0 0 0 0 6 1 1 1 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 8 13 2 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL1835012
ZINC

Physicochemical Properties

Molecular Weight:	301.10
ALogP:	-0.896
MLogP:	2.56
XLogP:	1.053
# Rotatable Bonds:	6
Polar Surface Area:	107.68
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	22

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