NPASS Natural Product

Natural Product: NPC222108

Natural Product ID:	NPC222108
Common Name:	Machaeriol C
IUPAC Name:	(6aS,9S,10aS)-3-[(E)-2-(2-hydroxyphenyl)ethenyl]-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
Synonyms:	Machaeriol C
Molecular Formula:	C24H28O3
Standard InCHIKey:	ADICELGPGMRQFN-ZWGYXXSNSA-N
Standard InCHI:	InChI=1S/C24H28O3/c1-15-8-11-19-18(12-15)23-21(26)13-16(14-22(23)27-24(19,2)3)9-10-17-6-4-5-7-20(17)25/h4-7,9-10,13-15,18-19,25-26H,8,11-12H2,1-3H3/b10-9+/t15-,18-,19-/m0/s1
Canonical SMILES:	C[C@H]1CC[C@H]2[C@H](C1)c1c(O)cc(cc1OC2(C)C)/C=C/c1ccccc1O
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
NPO33402	machaerium multiflorum	Species	NA	Eukaryota				PMID[12828466]

Biological Activity

Activity Type	# Activity
IC50	8
MIC	3
Others	5

Activity Type	# Activity
Organism	14
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	=	12.5	ug/ml	8350094
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	6	ug/ml	21182258
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.56	ug/ml	24251399
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	0.65	ug/ml	23327668
NPT86	Organism	Mycobacterium intracellulare	Mycobacterium intracellulare	IC50	=	20	ug/ml	Open TG-GATES in vivo data: Hematology
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	0.7	ug/ml	Open TG-GATES in vivo data: Hematology
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3	ug/ml	23268694
NPT2	Others	Unspecified		Ratio IC50	=	1.6		23268694
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	IC50	=	40	ug/ml	20189399
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.56	ug/ml	22801644
NPT20	Organism	Candida albicans	Candida albicans	IC50	=	20	ug/ml	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		Ratio IC50	=	1.3		24313801
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3.7	ug/ml	24313801
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	=	100	ug/ml	10.1016/0960-894X(96)00326-5
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC90	=	12	ug/ml	10.1016/0960-894X(96)00326-5
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	=	6.25	ug/ml	10.1021/np50069a027

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 NPC222108 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	291
0.1-0.2	1317
0.2-0.3	2234
0.3-0.4	6831
0.4-0.5	6710
0.5-0.6	2613
0.6-0.7	6037
0.7-0.8	4194
0.8-0.85	484
0.85-0.9	162
0.9-0.95	14
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC96719
0.952	High Similarity	NPC16577
0.935	High Similarity	NPC96940
0.9297	High Similarity	NPC469611
0.9225	High Similarity	NPC469610
0.9219	High Similarity	NPC8899
0.9219	High Similarity	NPC160623
0.9219	High Similarity	NPC472590
0.9213	High Similarity	NPC472797
0.9206	High Similarity	NPC46978
0.9206	High Similarity	NPC473134
0.9147	High Similarity	NPC472798
0.9106	High Similarity	NPC218753
0.9062	High Similarity	NPC472796
0.9062	High Similarity	NPC472795
0.9008	High Similarity	NPC473107
0.8984	High Similarity	NPC38604
0.8984	High Similarity	NPC211179
0.8976	High Similarity	NPC170485
0.8968	High Similarity	NPC270030
0.8943	High Similarity	NPC137294
0.8943	High Similarity	NPC184302
0.8943	High Similarity	NPC85895
0.8923	High Similarity	NPC211413
0.8923	High Similarity	NPC293203
0.8923	High Similarity	NPC68205
0.8923	High Similarity	NPC118683
0.8923	High Similarity	NPC244888
0.8923	High Similarity	NPC164804
0.8898	High Similarity	NPC105031
0.8889	High Similarity	NPC71046
0.8872	High Similarity	NPC472800
0.8862	High Similarity	NPC190514
0.8837	High Similarity	NPC53986
0.8837	High Similarity	NPC215300
0.8837	High Similarity	NPC38664
0.8828	High Similarity	NPC230479
0.8828	High Similarity	NPC283049
0.8828	High Similarity	NPC26879
0.8828	High Similarity	NPC50315
0.8819	High Similarity	NPC228503
0.8819	High Similarity	NPC248557
0.8819	High Similarity	NPC138248
0.881	High Similarity	NPC74137
0.8788	High Similarity	NPC77196
0.878	High Similarity	NPC33270
0.878	High Similarity	NPC69261
0.8779	High Similarity	NPC282508
0.8779	High Similarity	NPC471517
0.877	High Similarity	NPC84999
0.877	High Similarity	NPC246760
0.8769	High Similarity	NPC471519
0.8769	High Similarity	NPC93962
0.8769	High Similarity	NPC471518
0.876	High Similarity	NPC53781
0.876	High Similarity	NPC149796
0.875	High Similarity	NPC278955
0.875	High Similarity	NPC131397
0.875	High Similarity	NPC105718
0.875	High Similarity	NPC476254
0.875	High Similarity	NPC113495
0.8731	High Similarity	NPC141717
0.8731	High Similarity	NPC126101
0.873	High Similarity	NPC193364
0.873	High Similarity	NPC212965
0.873	High Similarity	NPC54972
0.8722	High Similarity	NPC225696
0.8722	High Similarity	NPC198154
0.8722	High Similarity	NPC296915
0.8722	High Similarity	NPC97834
0.8722	High Similarity	NPC223008
0.8722	High Similarity	NPC115335
0.8712	High Similarity	NPC13005
0.8702	High Similarity	NPC254000
0.8699	High Similarity	NPC150624
0.8696	High Similarity	NPC469795
0.8692	High Similarity	NPC38017
0.8686	High Similarity	NPC323126
0.8672	High Similarity	NPC61685
0.8672	High Similarity	NPC134195
0.8672	High Similarity	NPC197351
0.8672	High Similarity	NPC86502
0.8672	High Similarity	NPC246648
0.8672	High Similarity	NPC106914
0.8667	High Similarity	NPC35550
0.8661	High Similarity	NPC120638
0.8661	High Similarity	NPC77789
0.8661	High Similarity	NPC100099
0.8661	High Similarity	NPC18128
0.8661	High Similarity	NPC36016
0.8657	High Similarity	NPC15109
0.8657	High Similarity	NPC125579
0.8657	High Similarity	NPC11727
0.8657	High Similarity	NPC37410
0.8651	High Similarity	NPC102639
0.8647	High Similarity	NPC92805
0.8636	High Similarity	NPC268917
0.8636	High Similarity	NPC300875
0.8636	High Similarity	NPC207892
0.8636	High Similarity	NPC236014
0.8636	High Similarity	NPC228369
0.8636	High Similarity	NPC129106
0.8636	High Similarity	NPC206224
0.8636	High Similarity	NPC476166
0.8636	High Similarity	NPC164574
0.8636	High Similarity	NPC280653
0.8636	High Similarity	NPC118114
0.8636	High Similarity	NPC473309
0.8636	High Similarity	NPC12875
0.8636	High Similarity	NPC17343
0.8636	High Similarity	NPC196765
0.8636	High Similarity	NPC150011
0.8636	High Similarity	NPC129784
0.8633	High Similarity	NPC469557
0.8629	High Similarity	NPC50521
0.8629	High Similarity	NPC221549
0.8629	High Similarity	NPC244816
0.8626	High Similarity	NPC134360
0.8618	High Similarity	NPC53906
0.8618	High Similarity	NPC808
0.8615	High Similarity	NPC473221
0.8613	High Similarity	NPC265075
0.8605	High Similarity	NPC102540
0.8605	High Similarity	NPC285040
0.8605	High Similarity	NPC103420
0.8605	High Similarity	NPC188022
0.8605	High Similarity	NPC17809
0.8605	High Similarity	NPC293801
0.8594	High Similarity	NPC261992
0.8594	High Similarity	NPC38761
0.8594	High Similarity	NPC76465
0.8593	High Similarity	NPC170328
0.8593	High Similarity	NPC133463
0.8593	High Similarity	NPC206525
0.8593	High Similarity	NPC472648
0.8593	High Similarity	NPC471522
0.8593	High Similarity	NPC191462
0.8593	High Similarity	NPC327735
0.8593	High Similarity	NPC472649
0.8593	High Similarity	NPC472647
0.8592	High Similarity	NPC158784
0.8583	High Similarity	NPC476633
0.8582	High Similarity	NPC212142
0.8582	High Similarity	NPC476616
0.8582	High Similarity	NPC476617
0.8582	High Similarity	NPC476615
0.8571	High Similarity	NPC233980
0.8571	High Similarity	NPC471608
0.8561	High Similarity	NPC474481
0.8561	High Similarity	NPC470225
0.8561	High Similarity	NPC27187
0.8551	High Similarity	NPC59841
0.8551	High Similarity	NPC204347
0.8551	High Similarity	NPC475891
0.8551	High Similarity	NPC2613
0.855	High Similarity	NPC47283
0.855	High Similarity	NPC274717
0.855	High Similarity	NPC47288
0.855	High Similarity	NPC39064
0.8538	High Similarity	NPC276212
0.8538	High Similarity	NPC82299
0.8537	High Similarity	NPC276737
0.8537	High Similarity	NPC22610
0.8531	High Similarity	NPC2745
0.8531	High Similarity	NPC302915
0.8529	High Similarity	NPC71465
0.8529	High Similarity	NPC472646
0.8529	High Similarity	NPC470308
0.8529	High Similarity	NPC470307
0.8527	High Similarity	NPC159132
0.8519	High Similarity	NPC327382
0.8519	High Similarity	NPC258780
0.8519	High Similarity	NPC313081
0.8516	High Similarity	NPC188997
0.8511	High Similarity	NPC474397
0.8507	High Similarity	NPC85435
0.85	High Similarity	NPC90645
0.85	High Similarity	NPC472457
0.8496	Intermediate Similarity	NPC162801
0.8496	Intermediate Similarity	NPC181497
0.8496	Intermediate Similarity	NPC271945
0.8492	Intermediate Similarity	NPC51341
0.848	Intermediate Similarity	NPC470759
0.848	Intermediate Similarity	NPC474933
0.848	Intermediate Similarity	NPC127894
0.848	Intermediate Similarity	NPC15860
0.848	Intermediate Similarity	NPC219070
0.8472	Intermediate Similarity	NPC157783
0.8472	Intermediate Similarity	NPC325860
0.8472	Intermediate Similarity	NPC149085
0.8468	Intermediate Similarity	NPC167934
0.8467	Intermediate Similarity	NPC32630
0.8467	Intermediate Similarity	NPC475836
0.8467	Intermediate Similarity	NPC260741
0.8467	Intermediate Similarity	NPC70682
0.8462	Intermediate Similarity	NPC195561
0.8456	Intermediate Similarity	NPC262585
0.8456	Intermediate Similarity	NPC20829
0.8456	Intermediate Similarity	NPC173660
0.8456	Intermediate Similarity	NPC270456

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC222108 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	309
0.1-0.2	994
0.2-0.3	1196
0.3-0.4	2698
0.4-0.5	1981
0.5-0.6	1115
0.6-0.7	694
0.7-0.8	155
0.8-0.85	11
0.85-0.9	6
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.952	High Similarity	NPD4625	Phase 3
0.935	High Similarity	NPD4749	Approved
0.8992	High Similarity	NPD4907	Clinical (unspecified phase)
0.8992	High Similarity	NPD6410	Clinical (unspecified phase)
0.8984	High Similarity	NPD4908	Phase 1
0.873	High Similarity	NPD1610	Phase 2
0.8667	High Similarity	NPD6100	Approved
0.8667	High Similarity	NPD6099	Approved
0.8397	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.8286	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.8271	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8268	Intermediate Similarity	NPD1548	Phase 1
0.8195	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8195	Intermediate Similarity	NPD2861	Phase 2
0.8175	Intermediate Similarity	NPD6671	Approved
0.813	Intermediate Similarity	NPD4750	Phase 3
0.8106	Intermediate Similarity	NPD6696	Suspended
0.8029	Intermediate Similarity	NPD1613	Approved
0.8029	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7969	Intermediate Similarity	NPD7340	Approved
0.7874	Intermediate Similarity	NPD1398	Phase 1
0.7832	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7808	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7761	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD422	Phase 1
0.7714	Intermediate Similarity	NPD5124	Phase 1
0.7714	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7687	Intermediate Similarity	NPD7447	Phase 1
0.7681	Intermediate Similarity	NPD3027	Phase 3
0.766	Intermediate Similarity	NPD4097	Suspended
0.7655	Intermediate Similarity	NPD3750	Approved
0.7655	Intermediate Similarity	NPD3892	Phase 2
0.7655	Intermediate Similarity	NPD7466	Approved
0.7647	Intermediate Similarity	NPD2797	Approved
0.7643	Intermediate Similarity	NPD4060	Phase 1
0.7619	Intermediate Similarity	NPD7212	Phase 2
0.7619	Intermediate Similarity	NPD7213	Phase 3
0.7582	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD6959	Discontinued
0.7556	Intermediate Similarity	NPD1608	Approved
0.754	Intermediate Similarity	NPD2342	Discontinued
0.7519	Intermediate Similarity	NPD7635	Approved
0.75	Intermediate Similarity	NPD5327	Phase 3
0.75	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD1611	Approved
0.7466	Intermediate Similarity	NPD6674	Discontinued
0.7465	Intermediate Similarity	NPD5735	Approved
0.7464	Intermediate Similarity	NPD6584	Phase 3
0.7464	Intermediate Similarity	NPD4624	Approved
0.7463	Intermediate Similarity	NPD4626	Approved
0.745	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7426	Intermediate Similarity	NPD2233	Approved
0.7426	Intermediate Similarity	NPD2230	Approved
0.7426	Intermediate Similarity	NPD2232	Approved
0.7419	Intermediate Similarity	NPD940	Approved
0.7419	Intermediate Similarity	NPD846	Approved
0.7413	Intermediate Similarity	NPD6353	Approved
0.7403	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD7819	Suspended
0.7397	Intermediate Similarity	NPD7037	Approved
0.7394	Intermediate Similarity	NPD4140	Approved
0.7394	Intermediate Similarity	NPD2238	Phase 2
0.7391	Intermediate Similarity	NPD5844	Phase 1
0.7377	Intermediate Similarity	NPD288	Approved
0.7376	Intermediate Similarity	NPD3268	Approved
0.7376	Intermediate Similarity	NPD6812	Clinical (unspecified phase)
0.7339	Intermediate Similarity	NPD1242	Phase 1
0.7333	Intermediate Similarity	NPD1778	Approved
0.7333	Intermediate Similarity	NPD17	Approved
0.7329	Intermediate Similarity	NPD5762	Approved
0.7329	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD5763	Approved
0.7323	Intermediate Similarity	NPD968	Approved
0.7319	Intermediate Similarity	NPD3225	Approved
0.731	Intermediate Similarity	NPD3748	Approved
0.7308	Intermediate Similarity	NPD7768	Phase 2
0.7305	Intermediate Similarity	NPD7095	Approved
0.7295	Intermediate Similarity	NPD844	Approved
0.7292	Intermediate Similarity	NPD1607	Approved
0.7286	Intermediate Similarity	NPD3018	Phase 2
0.7279	Intermediate Similarity	NPD1549	Phase 2
0.7273	Intermediate Similarity	NPD7411	Suspended
0.7267	Intermediate Similarity	NPD7837	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD7041	Phase 2
0.7267	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD3749	Approved
0.726	Intermediate Similarity	NPD1551	Phase 2
0.7259	Intermediate Similarity	NPD5691	Approved
0.7258	Intermediate Similarity	NPD3020	Approved
0.7255	Intermediate Similarity	NPD3226	Approved
0.7252	Intermediate Similarity	NPD5535	Approved
0.7246	Intermediate Similarity	NPD6582	Phase 2
0.7246	Intermediate Similarity	NPD6583	Phase 3
0.7241	Intermediate Similarity	NPD2200	Suspended
0.7239	Intermediate Similarity	NPD7644	Approved
0.7226	Intermediate Similarity	NPD37	Approved
0.7226	Intermediate Similarity	NPD1091	Approved
0.7226	Intermediate Similarity	NPD1934	Approved
0.7218	Intermediate Similarity	NPD709	Approved
0.7215	Intermediate Similarity	NPD6234	Discontinued
0.7211	Intermediate Similarity	NPD7030	Discontinued
0.7211	Intermediate Similarity	NPD2346	Discontinued
0.7197	Intermediate Similarity	NPD4966	Approved
0.7197	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD4965	Approved
0.7197	Intermediate Similarity	NPD5283	Phase 1
0.7197	Intermediate Similarity	NPD4967	Phase 2
0.7194	Intermediate Similarity	NPD8651	Approved
0.7194	Intermediate Similarity	NPD1283	Approved
0.7192	Intermediate Similarity	NPD7033	Discontinued
0.7192	Intermediate Similarity	NPD4308	Phase 3
0.7188	Intermediate Similarity	NPD6232	Discontinued
0.7188	Intermediate Similarity	NPD7229	Phase 3
0.7162	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD7473	Discontinued
0.7153	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD1240	Approved
0.7153	Intermediate Similarity	NPD3620	Phase 2
0.7152	Intermediate Similarity	NPD1511	Approved
0.7143	Intermediate Similarity	NPD2796	Approved
0.7132	Intermediate Similarity	NPD3444	Approved
0.7132	Intermediate Similarity	NPD1651	Approved
0.7132	Intermediate Similarity	NPD3443	Approved
0.7132	Intermediate Similarity	NPD3445	Approved
0.7132	Intermediate Similarity	NPD290	Approved
0.7125	Intermediate Similarity	NPD7199	Phase 2
0.7122	Intermediate Similarity	NPD2983	Phase 2
0.7122	Intermediate Similarity	NPD2982	Phase 2
0.7117	Intermediate Similarity	NPD7228	Approved
0.7105	Intermediate Similarity	NPD7446	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD6166	Phase 2
0.7097	Intermediate Similarity	NPD4380	Phase 2
0.7086	Intermediate Similarity	NPD6815	Approved
0.7083	Intermediate Similarity	NPD8032	Phase 2
0.708	Intermediate Similarity	NPD4059	Approved
0.7077	Intermediate Similarity	NPD2684	Approved
0.7075	Intermediate Similarity	NPD1510	Phase 2
0.707	Intermediate Similarity	NPD5929	Approved
0.707	Intermediate Similarity	NPD2801	Approved
0.7067	Intermediate Similarity	NPD7003	Approved
0.7063	Intermediate Similarity	NPD6746	Phase 2
0.7059	Intermediate Similarity	NPD7741	Discontinued
0.7059	Intermediate Similarity	NPD6090	Discontinued
0.7059	Intermediate Similarity	NPD3091	Approved
0.7059	Intermediate Similarity	NPD1512	Approved
0.705	Intermediate Similarity	NPD2235	Phase 2
0.705	Intermediate Similarity	NPD2981	Phase 2
0.705	Intermediate Similarity	NPD2231	Phase 2
0.7044	Intermediate Similarity	NPD7075	Discontinued
0.7042	Intermediate Similarity	NPD1712	Approved
0.7037	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD3496	Discontinued
0.7023	Intermediate Similarity	NPD3022	Approved
0.7023	Intermediate Similarity	NPD3021	Approved
0.7023	Intermediate Similarity	NPD5451	Approved
0.7021	Intermediate Similarity	NPD3267	Approved
0.7021	Intermediate Similarity	NPD3266	Approved
0.7016	Intermediate Similarity	NPD2859	Approved
0.7016	Intermediate Similarity	NPD2860	Approved
0.7014	Intermediate Similarity	NPD7294	Phase 1
0.7007	Intermediate Similarity	NPD5585	Approved
0.7007	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD7097	Phase 1
0.7007	Intermediate Similarity	NPD4536	Approved
0.7007	Intermediate Similarity	NPD4538	Approved
0.7006	Intermediate Similarity	NPD7549	Discontinued
0.7	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD2533	Approved
0.6993	Remote Similarity	NPD2532	Approved
0.6993	Remote Similarity	NPD2534	Approved
0.6992	Remote Similarity	NPD845	Approved
0.6978	Remote Similarity	NPD1201	Approved
0.6978	Remote Similarity	NPD3092	Approved
0.6978	Remote Similarity	NPD1281	Approved
0.6975	Remote Similarity	NPD3787	Discontinued
0.6974	Remote Similarity	NPD6667	Approved
0.6974	Remote Similarity	NPD6666	Approved
0.6963	Remote Similarity	NPD6387	Discontinued
0.6963	Remote Similarity	NPD7157	Approved
0.6963	Remote Similarity	NPD2557	Approved
0.6962	Remote Similarity	NPD7046	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD1465	Phase 2
0.6962	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD4108	Discontinued
0.6957	Remote Similarity	NPD6516	Phase 2
0.6957	Remote Similarity	NPD2668	Approved
0.6957	Remote Similarity	NPD2667	Approved
0.6957	Remote Similarity	NPD5846	Approved
0.6957	Remote Similarity	NPD3019	Approved
0.6957	Remote Similarity	NPD5494	Approved

Structure

NPC222108 OpenBabel07101719252D 27 30 0 0 1 0 0 0 0 0999 V2000 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 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 -6.9282 -0.0000 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 -3.4641 -0.0000 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 1.7321 2.0000 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 -2.5981 1.5000 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 3.5000 0.0000 C 0 0 1 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 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 -0.8660 1.5000 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 -6.0622 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 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 17 2 0 0 0 0 7 20 2 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 22 2 0 0 0 0 15 1 1 1 0 0 0 17 20 1 0 0 0 0 18 12 1 1 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 11 1 6 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	9998869
ChEMBL	CHEMBL463109
ZINC

Physicochemical Properties

Molecular Weight:	364.20
ALogP:	0.3538
MLogP:	3.77
XLogP:	6.927
# Rotatable Bonds:	7
Polar Surface Area:	49.69
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	27

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