NPASS Natural Product

Natural Product: NPC68850

Natural Product ID:	NPC68850
Common Name:	Chaetoxanthone C
IUPAC Name:	4-chloro-1,3-dihydroxy-8-methoxy-2-[(2R,6R)-6-methyloxan-2-yl]xanthen-9-one
Synonyms:	Chaetoxanthone C
Molecular Formula:	C20H19ClO6
Standard InCHIKey:	MWYMVCYBLZZWPG-BXKDBHETSA-N
Standard InCHI:	InChI=1S/C20H19ClO6/c1-9-5-3-7-12(26-9)14-18(23)15-17(22)13-10(25-2)6-4-8-11(13)27-20(15)16(21)19(14)24/h4,6,8-9,12,23-24H,3,5,7H2,1-2H3/t9-,12-/m1/s1
Canonical SMILES:	COc1cccc2c1c(=O)c1c(o2)c(Cl)c(c(c1O)[C@H]1CCC[C@H](O1)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
NPO31271	Chaetomium	Genus	Chaetomiaceae	Eukaryota				PMID[18683985]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	1
Organism	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT839	Cell Line	L6	Rattus norvegicus	IC50	=	46.7	ug/ml	18683985
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	3.1	ug/ml	18683985
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	1.5	ug/ml	18683985
NPT844	Organism	Trypanosoma brucei rhodesiense	Trypanosoma brucei rhodesiense	IC50	=	42.6	ug/ml	18683985
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	4	ug/ml	18683985

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 NPC68850 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	338
0.1-0.2	1354
0.2-0.3	3157
0.3-0.4	8198
0.4-0.5	5091
0.5-0.6	3630
0.6-0.7	4818
0.7-0.8	3411
0.8-0.85	736
0.85-0.9	156
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8774	High Similarity	NPC148757
0.8774	High Similarity	NPC32739
0.8774	High Similarity	NPC265040
0.8774	High Similarity	NPC66515
0.8774	High Similarity	NPC228504
0.8774	High Similarity	NPC328164
0.8774	High Similarity	NPC306829
0.8774	High Similarity	NPC161506
0.8774	High Similarity	NPC324436
0.8774	High Similarity	NPC125855
0.8774	High Similarity	NPC296917
0.8774	High Similarity	NPC324134
0.8774	High Similarity	NPC78
0.8774	High Similarity	NPC166482
0.8774	High Similarity	NPC166934
0.8774	High Similarity	NPC182852
0.8774	High Similarity	NPC223500
0.8774	High Similarity	NPC177354
0.8774	High Similarity	NPC220998
0.8774	High Similarity	NPC227579
0.8774	High Similarity	NPC37496
0.8774	High Similarity	NPC194432
0.8774	High Similarity	NPC167624
0.8774	High Similarity	NPC10937
0.8774	High Similarity	NPC40833
0.8774	High Similarity	NPC76338
0.8774	High Similarity	NPC1089
0.8774	High Similarity	NPC64915
0.8774	High Similarity	NPC107572
0.8774	High Similarity	NPC76372
0.8726	High Similarity	NPC67805
0.8726	High Similarity	NPC475052
0.8726	High Similarity	NPC470131
0.8726	High Similarity	NPC312973
0.8726	High Similarity	NPC470134
0.8726	High Similarity	NPC470647
0.8726	High Similarity	NPC142405
0.8726	High Similarity	NPC473078
0.8726	High Similarity	NPC176229
0.8726	High Similarity	NPC301276
0.8726	High Similarity	NPC54577
0.8726	High Similarity	NPC109183
0.8726	High Similarity	NPC88964
0.8726	High Similarity	NPC83357
0.8726	High Similarity	NPC214774
0.8726	High Similarity	NPC470133
0.8726	High Similarity	NPC111786
0.8726	High Similarity	NPC195621
0.8726	High Similarity	NPC267375
0.8726	High Similarity	NPC20488
0.8726	High Similarity	NPC470132
0.8726	High Similarity	NPC246948
0.8718	High Similarity	NPC478086
0.8718	High Similarity	NPC169591
0.8718	High Similarity	NPC223812
0.8718	High Similarity	NPC214166
0.8718	High Similarity	NPC77794
0.8718	High Similarity	NPC125894
0.8718	High Similarity	NPC81697
0.8718	High Similarity	NPC278249
0.8718	High Similarity	NPC310130
0.8718	High Similarity	NPC107177
0.8718	High Similarity	NPC164980
0.8718	High Similarity	NPC175504
0.8718	High Similarity	NPC221432
0.8718	High Similarity	NPC316816
0.8718	High Similarity	NPC257097
0.8718	High Similarity	NPC150408
0.8718	High Similarity	NPC149026
0.8718	High Similarity	NPC85162
0.8718	High Similarity	NPC68104
0.8718	High Similarity	NPC39329
0.8718	High Similarity	NPC185276
0.8718	High Similarity	NPC75049
0.8718	High Similarity	NPC143896
0.8718	High Similarity	NPC91560
0.871	High Similarity	NPC156190
0.871	High Similarity	NPC312391
0.871	High Similarity	NPC110038
0.871	High Similarity	NPC213322
0.871	High Similarity	NPC258630
0.871	High Similarity	NPC248372
0.871	High Similarity	NPC324386
0.871	High Similarity	NPC17170
0.871	High Similarity	NPC96408
0.871	High Similarity	NPC4743
0.871	High Similarity	NPC166689
0.871	High Similarity	NPC279650
0.8679	High Similarity	NPC473016
0.8671	High Similarity	NPC23728
0.8671	High Similarity	NPC283234
0.8671	High Similarity	NPC110303
0.8671	High Similarity	NPC296998
0.8671	High Similarity	NPC473077
0.8662	High Similarity	NPC235217
0.8662	High Similarity	NPC470136
0.8662	High Similarity	NPC470135
0.8662	High Similarity	NPC473013
0.8662	High Similarity	NPC39045
0.8662	High Similarity	NPC131579
0.8662	High Similarity	NPC209040
0.8662	High Similarity	NPC473014
0.8662	High Similarity	NPC319752
0.8662	High Similarity	NPC473015
0.8662	High Similarity	NPC236766
0.8662	High Similarity	NPC197252
0.8662	High Similarity	NPC131568
0.8645	High Similarity	NPC110228
0.8645	High Similarity	NPC6407
0.8645	High Similarity	NPC188243
0.8639	High Similarity	NPC474857
0.8616	High Similarity	NPC160821
0.8616	High Similarity	NPC161191
0.8616	High Similarity	NPC132592
0.8608	High Similarity	NPC472629
0.8608	High Similarity	NPC476088
0.8608	High Similarity	NPC127059
0.8608	High Similarity	NPC285630
0.8608	High Similarity	NPC474161
0.8608	High Similarity	NPC228779
0.8596	High Similarity	NPC45072
0.859	High Similarity	NPC3188
0.8581	High Similarity	NPC310135
0.8581	High Similarity	NPC225153
0.8581	High Similarity	NPC20709
0.8581	High Similarity	NPC140890
0.8581	High Similarity	NPC222342
0.8581	High Similarity	NPC274784
0.8581	High Similarity	NPC150648
0.8581	High Similarity	NPC329203
0.8581	High Similarity	NPC265871
0.858	High Similarity	NPC470562
0.858	High Similarity	NPC470565
0.8571	High Similarity	NPC325429
0.8562	High Similarity	NPC3642
0.8553	High Similarity	NPC472627
0.8553	High Similarity	NPC300988
0.8553	High Similarity	NPC10990
0.8544	High Similarity	NPC470890
0.8544	High Similarity	NPC124780
0.8544	High Similarity	NPC271288
0.8544	High Similarity	NPC87486
0.8535	High Similarity	NPC147145
0.8529	High Similarity	NPC470560
0.8526	High Similarity	NPC284550
0.8526	High Similarity	NPC76445
0.8526	High Similarity	NPC129853
0.8526	High Similarity	NPC69769
0.8526	High Similarity	NPC159275
0.8526	High Similarity	NPC241100
0.8519	High Similarity	NPC166067
0.8519	High Similarity	NPC475790
0.8509	High Similarity	NPC472633
0.85	High Similarity	NPC321623
0.85	High Similarity	NPC122894
0.85	High Similarity	NPC189087
0.8491	Intermediate Similarity	NPC187282
0.8491	Intermediate Similarity	NPC476153
0.8491	Intermediate Similarity	NPC290133
0.8491	Intermediate Similarity	NPC215885
0.8491	Intermediate Similarity	NPC2416
0.8491	Intermediate Similarity	NPC24136
0.8481	Intermediate Similarity	NPC38219
0.8481	Intermediate Similarity	NPC106985
0.8481	Intermediate Similarity	NPC219915
0.8481	Intermediate Similarity	NPC166138
0.8481	Intermediate Similarity	NPC18585
0.8481	Intermediate Similarity	NPC471621
0.8471	Intermediate Similarity	NPC110969
0.8471	Intermediate Similarity	NPC277865
0.8471	Intermediate Similarity	NPC282300
0.8466	Intermediate Similarity	NPC474499
0.8462	Intermediate Similarity	NPC217186
0.8462	Intermediate Similarity	NPC53181
0.8462	Intermediate Similarity	NPC303633
0.8462	Intermediate Similarity	NPC55018
0.8462	Intermediate Similarity	NPC216978
0.8462	Intermediate Similarity	NPC78913
0.8462	Intermediate Similarity	NPC96565
0.8462	Intermediate Similarity	NPC220062
0.8462	Intermediate Similarity	NPC301217
0.8462	Intermediate Similarity	NPC18260
0.8457	Intermediate Similarity	NPC474023
0.8457	Intermediate Similarity	NPC474021
0.8457	Intermediate Similarity	NPC209142
0.8457	Intermediate Similarity	NPC312549
0.8457	Intermediate Similarity	NPC178484
0.8452	Intermediate Similarity	NPC107586
0.8452	Intermediate Similarity	NPC259685
0.8452	Intermediate Similarity	NPC296490
0.8452	Intermediate Similarity	NPC295261
0.8452	Intermediate Similarity	NPC12296
0.8452	Intermediate Similarity	NPC287246
0.8452	Intermediate Similarity	NPC32441
0.8452	Intermediate Similarity	NPC79943
0.8452	Intermediate Similarity	NPC243083
0.8452	Intermediate Similarity	NPC13768
0.8447	Intermediate Similarity	NPC472628
0.8447	Intermediate Similarity	NPC19238
0.8447	Intermediate Similarity	NPC164205

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC68850 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	325
0.1-0.2	982
0.2-0.3	1500
0.3-0.4	2761
0.4-0.5	2022
0.5-0.6	1157
0.6-0.7	304
0.7-0.8	97
0.8-0.85	13
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8452	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8452	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8397	Intermediate Similarity	NPD1549	Phase 2
0.8313	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8303	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8242	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8232	Intermediate Similarity	NPD7411	Suspended
0.8199	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8171	Intermediate Similarity	NPD4380	Phase 2
0.8095	Intermediate Similarity	NPD7075	Discontinued
0.8038	Intermediate Similarity	NPD2796	Approved
0.8024	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8023	Intermediate Similarity	NPD2403	Approved
0.7975	Intermediate Similarity	NPD1510	Phase 2
0.7967	Intermediate Similarity	NPD4363	Phase 3
0.7967	Intermediate Similarity	NPD4360	Phase 2
0.7964	Intermediate Similarity	NPD1934	Approved
0.7953	Intermediate Similarity	NPD6959	Discontinued
0.7949	Intermediate Similarity	NPD1240	Approved
0.7917	Intermediate Similarity	NPD7819	Suspended
0.7886	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7882	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD6801	Discontinued
0.7848	Intermediate Similarity	NPD1607	Approved
0.7816	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7816	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7816	Intermediate Similarity	NPD6166	Phase 2
0.7816	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7719	Intermediate Similarity	NPD7768	Phase 2
0.7697	Intermediate Similarity	NPD6799	Approved
0.7688	Intermediate Similarity	NPD5494	Approved
0.7669	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD7074	Phase 3
0.7634	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7634	Intermediate Similarity	NPD4361	Phase 2
0.7602	Intermediate Similarity	NPD2801	Approved
0.759	Intermediate Similarity	NPD1511	Approved
0.7584	Intermediate Similarity	NPD7054	Approved
0.7542	Intermediate Similarity	NPD7472	Approved
0.7529	Intermediate Similarity	NPD6599	Discontinued
0.7515	Intermediate Similarity	NPD3750	Approved
0.7514	Intermediate Similarity	NPD3882	Suspended
0.75	Intermediate Similarity	NPD1512	Approved
0.75	Intermediate Similarity	NPD6797	Phase 2
0.7484	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD3749	Approved
0.7459	Intermediate Similarity	NPD7251	Discontinued
0.7456	Intermediate Similarity	NPD5403	Approved
0.7455	Intermediate Similarity	NPD2800	Approved
0.7418	Intermediate Similarity	NPD7808	Phase 3
0.7414	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD2370	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD6651	Approved
0.7378	Intermediate Similarity	NPD1551	Phase 2
0.7375	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7363	Intermediate Similarity	NPD6559	Discontinued
0.7356	Intermediate Similarity	NPD3817	Phase 2
0.7337	Intermediate Similarity	NPD5401	Approved
0.7333	Intermediate Similarity	NPD3818	Discontinued
0.7322	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD5953	Discontinued
0.7296	Intermediate Similarity	NPD454	Approved
0.7293	Intermediate Similarity	NPD5844	Phase 1
0.7293	Intermediate Similarity	NPD7286	Phase 2
0.7289	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD2935	Discontinued
0.7262	Intermediate Similarity	NPD3887	Approved
0.7251	Intermediate Similarity	NPD920	Approved
0.725	Intermediate Similarity	NPD4908	Phase 1
0.7246	Intermediate Similarity	NPD1243	Approved
0.7244	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD2532	Approved
0.7235	Intermediate Similarity	NPD2534	Approved
0.7235	Intermediate Similarity	NPD2533	Approved
0.7228	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD3748	Approved
0.7212	Intermediate Similarity	NPD2799	Discontinued
0.7211	Intermediate Similarity	NPD6312	Discontinued
0.7207	Intermediate Similarity	NPD6232	Discontinued
0.7182	Intermediate Similarity	NPD7473	Discontinued
0.716	Intermediate Similarity	NPD2354	Approved
0.7159	Intermediate Similarity	NPD5402	Approved
0.7135	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD1184	Approved
0.7134	Intermediate Similarity	NPD5124	Phase 1
0.7126	Intermediate Similarity	NPD2344	Approved
0.712	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD7033	Discontinued
0.7101	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD4628	Phase 3
0.7086	Intermediate Similarity	NPD958	Approved
0.7086	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD6100	Approved
0.7066	Intermediate Similarity	NPD6099	Approved
0.7063	Intermediate Similarity	NPD1203	Approved
0.7062	Intermediate Similarity	NPD8438	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD2313	Discontinued
0.7048	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD4536	Approved
0.7048	Intermediate Similarity	NPD4538	Approved
0.7047	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD6832	Phase 2
0.7025	Intermediate Similarity	NPD1610	Phase 2
0.7024	Intermediate Similarity	NPD2353	Approved
0.7024	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7016	Intermediate Similarity	NPD3819	Phase 2
0.7011	Intermediate Similarity	NPD957	Approved
0.7006	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD1548	Phase 1
0.6977	Remote Similarity	NPD7390	Discontinued
0.6971	Remote Similarity	NPD3226	Approved
0.6966	Remote Similarity	NPD2379	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD2309	Approved
0.6951	Remote Similarity	NPD3268	Approved
0.6946	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD919	Approved
0.6936	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD2346	Discontinued
0.691	Remote Similarity	NPD1465	Phase 2
0.6905	Remote Similarity	NPD5960	Phase 3
0.6905	Remote Similarity	NPD5588	Approved
0.6901	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD1729	Discontinued
0.6879	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD7041	Phase 2
0.6875	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD9717	Approved
0.6868	Remote Similarity	NPD1247	Approved
0.6867	Remote Similarity	NPD943	Approved
0.6852	Remote Similarity	NPD2797	Approved
0.6842	Remote Similarity	NPD2654	Approved
0.6839	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6836	Remote Similarity	NPD4972	Discontinued
0.6831	Remote Similarity	NPD5710	Approved
0.6831	Remote Similarity	NPD5711	Approved
0.6825	Remote Similarity	NPD8312	Approved
0.6825	Remote Similarity	NPD8313	Approved
0.6821	Remote Similarity	NPD5058	Phase 3
0.6816	Remote Similarity	NPD7584	Approved
0.6813	Remote Similarity	NPD422	Phase 1
0.681	Remote Similarity	NPD2798	Approved
0.6798	Remote Similarity	NPD5890	Approved
0.6798	Remote Similarity	NPD5889	Approved
0.6793	Remote Similarity	NPD3926	Phase 2
0.679	Remote Similarity	NPD3225	Approved
0.6788	Remote Similarity	NPD4625	Phase 3
0.6784	Remote Similarity	NPD4534	Discontinued
0.678	Remote Similarity	NPD7458	Discontinued
0.6768	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD1613	Approved
0.6747	Remote Similarity	NPD6798	Discontinued
0.6743	Remote Similarity	NPD1578	Phase 2
0.6726	Remote Similarity	NPD1933	Approved
0.6722	Remote Similarity	NPD8455	Phase 2
0.672	Remote Similarity	NPD6104	Discontinued
0.6706	Remote Similarity	NPD4308	Phase 3
0.6686	Remote Similarity	NPD5958	Discontinued
0.6686	Remote Similarity	NPD7213	Phase 3
0.6686	Remote Similarity	NPD7212	Phase 2
0.6685	Remote Similarity	NPD4288	Approved
0.6684	Remote Similarity	NPD3751	Discontinued
0.6667	Remote Similarity	NPD3972	Approved
0.6667	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6844	Discontinued
0.6667	Remote Similarity	NPD9545	Approved
0.6649	Remote Similarity	NPD7229	Phase 3
0.6649	Remote Similarity	NPD3787	Discontinued
0.6649	Remote Similarity	NPD4287	Approved
0.6648	Remote Similarity	NPD6585	Discontinued
0.6646	Remote Similarity	NPD3266	Approved
0.6646	Remote Similarity	NPD3267	Approved
0.6627	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD4535	Phase 3
0.6609	Remote Similarity	NPD7003	Approved
0.6606	Remote Similarity	NPD1852	Discontinued
0.66	Remote Similarity	NPD6780	Approved
0.66	Remote Similarity	NPD6778	Approved
0.66	Remote Similarity	NPD6781	Approved
0.66	Remote Similarity	NPD6782	Approved
0.66	Remote Similarity	NPD6776	Approved
0.66	Remote Similarity	NPD6779	Approved
0.66	Remote Similarity	NPD6777	Approved
0.6596	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.659	Remote Similarity	NPD2424	Discontinued
0.6587	Remote Similarity	NPD2598	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD8151	Discontinued
0.6584	Remote Similarity	NPD7696	Phase 3
0.6584	Remote Similarity	NPD7698	Approved
0.6584	Remote Similarity	NPD7697	Approved
0.6575	Remote Similarity	NPD7577	Discontinued
0.657	Remote Similarity	NPD5406	Approved
0.657	Remote Similarity	NPD5405	Approved
0.657	Remote Similarity	NPD5404	Approved
0.657	Remote Similarity	NPD5408	Approved
0.6566	Remote Similarity	NPD2861	Phase 2

Structure

CID68850 OpenBabel06191715402D 27 30 0 0 1 0 0 0 0 0999 V2000 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 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 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 -4.3301 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 -4.3301 3.5000 0.0000 C 0 0 2 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 -3.4641 2.0000 0.0000 C 0 0 2 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 -2.5981 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 -1.7321 -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 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 -2.5981 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 -1.7321 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 -3.4641 -0.0000 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 -3.4641 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 25 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 9 1 1 1 0 0 0 9 26 1 0 0 0 0 10 13 2 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 1 0 0 0 12 26 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	25058081
ChEMBL	CHEMBL499872
ZINC

Physicochemical Properties

Molecular Weight:	390.09
ALogP:	-1.7136
MLogP:	2.89
XLogP:	2.089
# Rotatable Bonds:	7
Polar Surface Area:	85.22
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	27

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