NPASS Natural Product

Natural Product: NPC8899

Natural Product ID:	NPC8899
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C29H34O4
Standard InCHIKey:	CAIMRPJZHYUPRG-DNTJNYDQSA-N
Standard InCHI:	InChI=1S/C29H34O4/c1-18(2)7-6-8-20(4)26-10-9-22(15-28(26)31)14-27-21(5)13-25(17-29(27)32)33-24-12-19(3)11-23(30)16-24/h8-13,15-18,30-32H,6-7,14H2,1-5H3/b20-8+
Canonical SMILES:	CC(CC/C=C(/c1ccc(cc1O)Cc1c(C)cc(cc1O)Oc1cc(C)cc(c1)O)C)C
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
NPO32607	penicillium aculeatum sd-321	Species	Aspergillaceae	Eukaryota				PMID[25763602]

Biological Activity

Activity Type	# Activity
LD50	1
MIC	13

Activity Type	# Activity
Organism	14

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1847	Organism	Gaeumannomyces graminis	Gaeumannomyces graminis	MIC	=	32	ug/ml	9784152
NPT562	Organism	Colletotrichum gloeosporioides	Colletotrichum gloeosporioides	MIC	=	32	ug/ml	9784152
NPT1726	Organism	Vibrio harveyi	Vibrio harveyi	MIC	>	32	ug/ml	9784152
NPT1311	Organism	Listonella anguillarum	Listonella anguillarum	MIC	=	32	ug/ml	16252913
NPT1845	Organism	Vibrio alginolyticus	Vibrio alginolyticus	MIC	=	8	ug/ml	16252913
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	4	ug/ml	16252913
NPT176	Organism	Artemia salina	Artemia salina	LD50	>	10	ug/ml	16309303
NPT1844	Organism	Edwardsiella tarda	Edwardsiella tarda	MIC	>	32	ug/ml	18625769
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	8	ug/ml	10.6019/CHEMBL1201861
NPT1843	Organism	Aeromonas hydrophila	Aeromonas hydrophila	MIC	>	32	ug/ml	10.6019/CHEMBL1201861
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	32	ug/ml	10.6019/CHEMBL1201861
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32	ug/ml	10.6019/CHEMBL1201861
NPT1846	Organism	Alternaria brassicae	Alternaria brassicae	MIC	=	32	ug/ml	23675610
NPT565	Organism	Vibrio parahaemolyticus	Vibrio parahaemolyticus	MIC	=	32	ug/ml	23675610

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 NPC8899 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	298
0.1-0.2	1289
0.2-0.3	2318
0.3-0.4	7005
0.4-0.5	6412
0.5-0.6	2505
0.6-0.7	5299
0.7-0.8	4848
0.8-0.85	663
0.85-0.9	226
0.9-0.95	24
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.992	High Similarity	NPC469611
0.9841	High Similarity	NPC469610
0.9375	High Similarity	NPC472590
0.936	High Similarity	NPC113495
0.9225	High Similarity	NPC471517
0.9225	High Similarity	NPC473309
0.9219	High Similarity	NPC96719
0.9219	High Similarity	NPC222108
0.9219	High Similarity	NPC471519
0.9219	High Similarity	NPC471518
0.9213	High Similarity	NPC46978
0.9213	High Similarity	NPC473221
0.9141	High Similarity	NPC215300
0.9134	High Similarity	NPC82299
0.9134	High Similarity	NPC170485
0.9098	High Similarity	NPC35550
0.9091	High Similarity	NPC15109
0.9091	High Similarity	NPC11727
0.9077	High Similarity	NPC160623
0.9077	High Similarity	NPC282508
0.907	High Similarity	NPC16577
0.9062	High Similarity	NPC53781
0.9055	High Similarity	NPC105031
0.9023	High Similarity	NPC141717
0.9015	High Similarity	NPC473107
0.9	High Similarity	NPC254000
0.8992	High Similarity	NPC38017
0.8984	High Similarity	NPC283049
0.8984	High Similarity	NPC50315
0.8984	High Similarity	NPC230479
0.8984	High Similarity	NPC26879
0.8976	High Similarity	NPC228503
0.8976	High Similarity	NPC270030
0.8976	High Similarity	NPC138248
0.8968	High Similarity	NPC74137
0.896	High Similarity	NPC102639
0.8947	High Similarity	NPC37410
0.8923	High Similarity	NPC93962
0.8906	High Similarity	NPC105718
0.8906	High Similarity	NPC278955
0.8898	High Similarity	NPC96940
0.8897	High Similarity	NPC71046
0.8881	High Similarity	NPC170328
0.8881	High Similarity	NPC472648
0.8881	High Similarity	NPC472647
0.8881	High Similarity	NPC133463
0.8881	High Similarity	NPC206525
0.8881	High Similarity	NPC472649
0.8881	High Similarity	NPC191462
0.8846	High Similarity	NPC53986
0.8846	High Similarity	NPC38664
0.8824	High Similarity	NPC174787
0.8824	High Similarity	NPC182509
0.8824	High Similarity	NPC213607
0.8824	High Similarity	NPC273623
0.8815	High Similarity	NPC71465
0.8815	High Similarity	NPC472646
0.8815	High Similarity	NPC266006
0.881	High Similarity	NPC218753
0.8806	High Similarity	NPC125579
0.8806	High Similarity	NPC258780
0.8806	High Similarity	NPC313081
0.88	High Similarity	NPC184302
0.8779	High Similarity	NPC472797
0.8769	High Similarity	NPC473134
0.8759	High Similarity	NPC265075
0.8759	High Similarity	NPC472089
0.875	High Similarity	NPC132804
0.875	High Similarity	NPC76465
0.875	High Similarity	NPC275061
0.875	High Similarity	NPC38761
0.875	High Similarity	NPC220344
0.875	High Similarity	NPC243996
0.8741	High Similarity	NPC234952
0.8741	High Similarity	NPC472800
0.8741	High Similarity	NPC471522
0.874	High Similarity	NPC193364
0.874	High Similarity	NPC54972
0.874	High Similarity	NPC476633
0.8731	High Similarity	NPC476616
0.8731	High Similarity	NPC476615
0.8731	High Similarity	NPC476617
0.8722	High Similarity	NPC472798
0.872	High Similarity	NPC190514
0.8712	High Similarity	NPC474481
0.8705	High Similarity	NPC469795
0.8705	High Similarity	NPC473845
0.8702	High Similarity	NPC39064
0.8702	High Similarity	NPC47283
0.8696	High Similarity	NPC472088
0.8696	High Similarity	NPC472087
0.8686	High Similarity	NPC308768
0.8686	High Similarity	NPC12668
0.8676	High Similarity	NPC242715
0.8676	High Similarity	NPC200935
0.8676	High Similarity	NPC266453
0.8676	High Similarity	NPC470308
0.8676	High Similarity	NPC22902
0.8676	High Similarity	NPC470307
0.8676	High Similarity	NPC230919
0.8676	High Similarity	NPC56329
0.8672	High Similarity	NPC100099
0.8672	High Similarity	NPC18128
0.8672	High Similarity	NPC36016
0.8672	High Similarity	NPC77789
0.8667	High Similarity	NPC158142
0.8667	High Similarity	NPC111655
0.8667	High Similarity	NPC200557
0.8667	High Similarity	NPC108198
0.8667	High Similarity	NPC10314
0.8667	High Similarity	NPC69029
0.8667	High Similarity	NPC294884
0.8651	High Similarity	NPC85895
0.8651	High Similarity	NPC137294
0.8647	High Similarity	NPC476166
0.8647	High Similarity	NPC268917
0.8647	High Similarity	NPC244888
0.8647	High Similarity	NPC17343
0.8647	High Similarity	NPC118683
0.8647	High Similarity	NPC12875
0.8647	High Similarity	NPC181497
0.8647	High Similarity	NPC118114
0.8647	High Similarity	NPC271945
0.8647	High Similarity	NPC196765
0.8647	High Similarity	NPC150011
0.8647	High Similarity	NPC164804
0.8647	High Similarity	NPC293203
0.8647	High Similarity	NPC300875
0.8647	High Similarity	NPC129784
0.8647	High Similarity	NPC15543
0.8647	High Similarity	NPC129106
0.8647	High Similarity	NPC236014
0.8647	High Similarity	NPC68205
0.8647	High Similarity	NPC164574
0.8647	High Similarity	NPC211413
0.8647	High Similarity	NPC207892
0.8647	High Similarity	NPC206224
0.8647	High Similarity	NPC280653
0.8647	High Similarity	NPC228369
0.8643	High Similarity	NPC149633
0.864	High Similarity	NPC474933
0.864	High Similarity	NPC69261
0.864	High Similarity	NPC127894
0.864	High Similarity	NPC15860
0.864	High Similarity	NPC470759
0.864	High Similarity	NPC219070
0.864	High Similarity	NPC33270
0.8633	High Similarity	NPC469630
0.8633	High Similarity	NPC163508
0.8633	High Similarity	NPC173203
0.8615	High Similarity	NPC188022
0.8615	High Similarity	NPC293801
0.8615	High Similarity	NPC102540
0.8615	High Similarity	NPC103420
0.8615	High Similarity	NPC285040
0.8615	High Similarity	NPC17809
0.8613	High Similarity	NPC55947
0.8613	High Similarity	NPC184613
0.8613	High Similarity	NPC32630
0.8613	High Similarity	NPC218131
0.8613	High Similarity	NPC243759
0.8613	High Similarity	NPC105847
0.8605	High Similarity	NPC261992
0.8603	High Similarity	NPC30632
0.8603	High Similarity	NPC143139
0.8603	High Similarity	NPC205442
0.8603	High Similarity	NPC202846
0.8603	High Similarity	NPC173660
0.8603	High Similarity	NPC270456
0.8603	High Similarity	NPC265433
0.8603	High Similarity	NPC162659
0.8603	High Similarity	NPC248727
0.8603	High Similarity	NPC126101
0.8593	High Similarity	NPC256307
0.8593	High Similarity	NPC317380
0.8593	High Similarity	NPC125649
0.8593	High Similarity	NPC209199
0.8593	High Similarity	NPC66840
0.8582	High Similarity	NPC14224
0.8582	High Similarity	NPC13005
0.8582	High Similarity	NPC161958
0.8582	High Similarity	NPC471608
0.8582	High Similarity	NPC14468
0.8571	High Similarity	NPC126836
0.8571	High Similarity	NPC27187
0.8571	High Similarity	NPC470225
0.8571	High Similarity	NPC15659
0.8571	High Similarity	NPC304894
0.8561	High Similarity	NPC274717
0.8561	High Similarity	NPC183709
0.8561	High Similarity	NPC211179
0.8561	High Similarity	NPC38604
0.8561	High Similarity	NPC175838
0.856	High Similarity	NPC150624
0.856	High Similarity	NPC229147
0.856	High Similarity	NPC141090
0.856	High Similarity	NPC114064
0.856	High Similarity	NPC85292
0.856	High Similarity	NPC203113
0.856	High Similarity	NPC54507

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC8899 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	303
0.1-0.2	994
0.2-0.3	1258
0.3-0.4	2699
0.4-0.5	1937
0.5-0.6	1056
0.6-0.7	678
0.7-0.8	218
0.8-0.85	12
0.85-0.9	3
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9141	High Similarity	NPD4908	Phase 1
0.907	High Similarity	NPD4625	Phase 3
0.9	High Similarity	NPD4907	Clinical (unspecified phase)
0.8898	High Similarity	NPD4749	Approved
0.874	High Similarity	NPD1610	Phase 2
0.8571	High Similarity	NPD6410	Clinical (unspecified phase)
0.8425	Intermediate Similarity	NPD1548	Phase 1
0.8421	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8406	Intermediate Similarity	NPD6100	Approved
0.8406	Intermediate Similarity	NPD6099	Approved
0.8346	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8271	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.8209	Intermediate Similarity	NPD2861	Phase 2
0.8175	Intermediate Similarity	NPD1613	Approved
0.8175	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8045	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.8042	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD4750	Phase 3
0.7985	Intermediate Similarity	NPD6696	Suspended
0.7972	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7956	Intermediate Similarity	NPD3027	Phase 3
0.7945	Intermediate Similarity	NPD7447	Phase 1
0.7917	Intermediate Similarity	NPD3750	Approved
0.7914	Intermediate Similarity	NPD4060	Phase 1
0.7907	Intermediate Similarity	NPD6671	Approved
0.7899	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD422	Phase 1
0.7801	Intermediate Similarity	NPD4097	Suspended
0.7793	Intermediate Similarity	NPD3892	Phase 2
0.7778	Intermediate Similarity	NPD5327	Phase 3
0.7755	Intermediate Similarity	NPD7213	Phase 3
0.7755	Intermediate Similarity	NPD7212	Phase 2
0.7737	Intermediate Similarity	NPD6584	Phase 3
0.773	Intermediate Similarity	NPD5735	Approved
0.7712	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.771	Intermediate Similarity	NPD7340	Approved
0.7703	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD6959	Discontinued
0.7671	Intermediate Similarity	NPD7466	Approved
0.7647	Intermediate Similarity	NPD7819	Suspended
0.7643	Intermediate Similarity	NPD7229	Phase 3
0.7612	Intermediate Similarity	NPD4626	Approved
0.761	Intermediate Similarity	NPD7473	Discontinued
0.7603	Intermediate Similarity	NPD6674	Discontinued
0.7584	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7581	Intermediate Similarity	NPD846	Approved
0.7581	Intermediate Similarity	NPD940	Approved
0.758	Intermediate Similarity	NPD7199	Phase 2
0.7571	Intermediate Similarity	NPD7095	Approved
0.7569	Intermediate Similarity	NPD3748	Approved
0.7559	Intermediate Similarity	NPD2342	Discontinued
0.7554	Intermediate Similarity	NPD3018	Phase 2
0.7552	Intermediate Similarity	NPD6353	Approved
0.7548	Intermediate Similarity	NPD7768	Phase 2
0.7538	Intermediate Similarity	NPD5535	Approved
0.7538	Intermediate Similarity	NPD7635	Approved
0.7536	Intermediate Similarity	NPD2797	Approved
0.7535	Intermediate Similarity	NPD4140	Approved
0.7534	Intermediate Similarity	NPD7037	Approved
0.7534	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD6232	Discontinued
0.7518	Intermediate Similarity	NPD6582	Phase 2
0.7518	Intermediate Similarity	NPD6583	Phase 3
0.7518	Intermediate Similarity	NPD6812	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD7041	Phase 2
0.7517	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD5844	Phase 1
0.75	Intermediate Similarity	NPD1611	Approved
0.75	Intermediate Similarity	NPD1242	Phase 1
0.7484	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD5124	Phase 1
0.7483	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7482	Intermediate Similarity	NPD4624	Approved
0.7481	Intermediate Similarity	NPD1398	Phase 1
0.7481	Intermediate Similarity	NPD5283	Phase 1
0.7468	Intermediate Similarity	NPD37	Approved
0.7466	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD5762	Approved
0.7466	Intermediate Similarity	NPD5763	Approved
0.7466	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7464	Intermediate Similarity	NPD8651	Approved
0.7452	Intermediate Similarity	NPD6234	Discontinued
0.7445	Intermediate Similarity	NPD1608	Approved
0.7436	Intermediate Similarity	NPD4967	Phase 2
0.7436	Intermediate Similarity	NPD4966	Approved
0.7436	Intermediate Similarity	NPD4965	Approved
0.7431	Intermediate Similarity	NPD1607	Approved
0.7419	Intermediate Similarity	NPD3020	Approved
0.7419	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD1549	Phase 2
0.7407	Intermediate Similarity	NPD5691	Approved
0.74	Intermediate Similarity	NPD1511	Approved
0.7394	Intermediate Similarity	NPD3268	Approved
0.7391	Intermediate Similarity	NPD2982	Phase 2
0.7391	Intermediate Similarity	NPD2983	Phase 2
0.7389	Intermediate Similarity	NPD3749	Approved
0.7386	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD7157	Approved
0.7355	Intermediate Similarity	NPD1934	Approved
0.7343	Intermediate Similarity	NPD7265	Discontinued
0.7343	Intermediate Similarity	NPD8032	Phase 2
0.7338	Intermediate Similarity	NPD1283	Approved
0.7333	Intermediate Similarity	NPD6815	Approved
0.7329	Intermediate Similarity	NPD1510	Phase 2
0.7325	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7319	Intermediate Similarity	NPD2981	Phase 2
0.7308	Intermediate Similarity	NPD2801	Approved
0.7308	Intermediate Similarity	NPD5451	Approved
0.7308	Intermediate Similarity	NPD3021	Approved
0.7308	Intermediate Similarity	NPD3022	Approved
0.7303	Intermediate Similarity	NPD1512	Approved
0.7292	Intermediate Similarity	NPD2238	Phase 2
0.7292	Intermediate Similarity	NPD1240	Approved
0.7292	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD3620	Phase 2
0.729	Intermediate Similarity	NPD7411	Suspended
0.729	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD2796	Approved
0.7279	Intermediate Similarity	NPD1651	Approved
0.7279	Intermediate Similarity	NPD1551	Phase 2
0.7273	Intermediate Similarity	NPD3226	Approved
0.7273	Intermediate Similarity	NPD6798	Discontinued
0.7273	Intermediate Similarity	NPD7843	Approved
0.7258	Intermediate Similarity	NPD288	Approved
0.7248	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD8054	Approved
0.7246	Intermediate Similarity	NPD8053	Approved
0.7241	Intermediate Similarity	NPD6355	Discontinued
0.7239	Intermediate Similarity	NPD709	Approved
0.7239	Intermediate Similarity	NPD7228	Approved
0.7237	Intermediate Similarity	NPD7446	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD2532	Approved
0.7237	Intermediate Similarity	NPD2534	Approved
0.7237	Intermediate Similarity	NPD2533	Approved
0.7231	Intermediate Similarity	NPD2684	Approved
0.7226	Intermediate Similarity	NPD17	Approved
0.7226	Intermediate Similarity	NPD5846	Approved
0.7226	Intermediate Similarity	NPD1778	Approved
0.7226	Intermediate Similarity	NPD6516	Phase 2
0.7222	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD6166	Phase 2
0.7214	Intermediate Similarity	NPD3225	Approved
0.7211	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD968	Approved
0.7206	Intermediate Similarity	NPD3091	Approved
0.72	Intermediate Similarity	NPD7003	Approved
0.7194	Intermediate Similarity	NPD2230	Approved
0.7194	Intermediate Similarity	NPD2233	Approved
0.7194	Intermediate Similarity	NPD2232	Approved
0.719	Intermediate Similarity	NPD6090	Discontinued
0.7188	Intermediate Similarity	NPD6746	Phase 2
0.7177	Intermediate Similarity	NPD2860	Approved
0.7177	Intermediate Similarity	NPD844	Approved
0.7177	Intermediate Similarity	NPD2859	Approved
0.7171	Intermediate Similarity	NPD7390	Discontinued
0.7171	Intermediate Similarity	NPD7837	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD7075	Discontinued
0.7163	Intermediate Similarity	NPD4339	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD3094	Phase 2
0.7153	Intermediate Similarity	NPD3444	Approved
0.7153	Intermediate Similarity	NPD6830	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD3764	Approved
0.7153	Intermediate Similarity	NPD3445	Approved
0.7153	Intermediate Similarity	NPD3443	Approved
0.7122	Intermediate Similarity	NPD3092	Approved
0.7122	Intermediate Similarity	NPD1091	Approved
0.7122	Intermediate Similarity	NPD1281	Approved
0.7117	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD6599	Discontinued
0.7114	Intermediate Similarity	NPD2346	Discontinued
0.7107	Intermediate Similarity	NPD3882	Suspended
0.7105	Intermediate Similarity	NPD6666	Approved
0.7105	Intermediate Similarity	NPD6667	Approved
0.7101	Intermediate Similarity	NPD4059	Approved
0.7101	Intermediate Similarity	NPD2286	Discontinued
0.7101	Intermediate Similarity	NPD3019	Approved
0.7097	Intermediate Similarity	NPD2934	Approved
0.7097	Intermediate Similarity	NPD2933	Approved
0.7095	Intermediate Similarity	NPD4108	Discontinued
0.7095	Intermediate Similarity	NPD4308	Phase 3
0.7095	Intermediate Similarity	NPD7033	Discontinued
0.7089	Intermediate Similarity	NPD7046	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD5929	Approved
0.7089	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD1465	Phase 2
0.7086	Intermediate Similarity	NPD4628	Phase 3
0.708	Intermediate Similarity	NPD6580	Approved
0.708	Intermediate Similarity	NPD6581	Approved
0.7078	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD2157	Approved
0.7075	Intermediate Similarity	NPD4579	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD228	Approved
0.7066	Intermediate Similarity	NPD6559	Discontinued
0.7063	Intermediate Similarity	NPD1712	Approved
0.7063	Intermediate Similarity	NPD5736	Approved
0.7055	Intermediate Similarity	NPD1558	Phase 1
0.7055	Intermediate Similarity	NPD5837	Clinical (unspecified phase)

Structure

NPC8899 OpenBabel07101719252D 33 35 0 0 0 0 0 0 0 0999 V2000 -1.7321 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.0000 0.0000 C 0 0 0 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 -1.7321 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 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 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 18 1 0 0 0 0 8 20 2 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 26 1 0 0 0 0 11 19 2 0 0 0 0 11 23 1 0 0 0 0 12 19 1 0 0 0 0 12 24 2 0 0 0 0 13 21 2 0 0 0 0 13 25 1 0 0 0 0 14 22 1 0 0 0 0 14 27 1 0 0 0 0 15 22 2 0 0 0 0 15 28 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 17 29 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 23 30 1 0 0 0 0 24 33 1 0 0 0 0 25 33 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3577364
ZINC

Physicochemical Properties

Molecular Weight:	446.25
ALogP:	2.2035
MLogP:	4.21
XLogP:	8.351
# Rotatable Bonds:	16
Polar Surface Area:	69.92
# H-Bond Aceptor:	0
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	33

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