NPASS Natural Product

Natural Product: NPC29055

Natural Product ID:	NPC29055
Common Name:	11-Acetoxy-6,12,14-Trihydroxy-Abieta-5,8,11,13-Tetraen-7-One
IUPAC Name:	[(4bS)-1,3,9-trihydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-4-yl] acetate
Synonyms:
Molecular Formula:	C22H28O6
Standard InCHIKey:	DFFRVBOOGZCQDV-JOCHJYFZSA-N
Standard InCHI:	InChI=1S/C22H28O6/c1-10(2)12-15(24)13-14(19(17(12)26)28-11(3)23)22(6)9-7-8-21(4,5)20(22)18(27)16(13)25/h10,24,26-27H,7-9H2,1-6H3/t22-/m1/s1
Canonical SMILES:	CC(=O)Oc1c(O)c(C(C)C)c(c2c1[C@@]1(C)CCCC(C1=C(C2=O)O)(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
NPO18923	Coleus xanthanthus	Species	Lamiaceae	Eukaryota				PMID[12027731]
NPO18923	Coleus xanthanthus	Species	Lamiaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	IC50	=	2.2	ug/ml	12027731

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 NPC29055 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	340
0.1-0.2	1446
0.2-0.3	2764
0.3-0.4	5818
0.4-0.5	7036
0.5-0.6	3547
0.6-0.7	4351
0.7-0.8	4486
0.8-0.85	959
0.85-0.9	132
0.9-0.95	10
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9371	High Similarity	NPC208120
0.9371	High Similarity	NPC173587
0.9317	High Similarity	NPC232936
0.9313	High Similarity	NPC21016
0.9313	High Similarity	NPC146584
0.9259	High Similarity	NPC213416
0.9231	High Similarity	NPC273248
0.9167	High Similarity	NPC161778
0.9074	High Similarity	NPC102372
0.9012	High Similarity	NPC475055
0.8994	High Similarity	NPC276815
0.8994	High Similarity	NPC25850
0.8938	High Similarity	NPC283301
0.8916	High Similarity	NPC158226
0.8909	High Similarity	NPC165979
0.8909	High Similarity	NPC163130
0.8855	High Similarity	NPC124470
0.8855	High Similarity	NPC109827
0.8834	High Similarity	NPC470694
0.8817	High Similarity	NPC77179
0.8817	High Similarity	NPC23553
0.8795	High Similarity	NPC49487
0.8795	High Similarity	NPC99613
0.8788	High Similarity	NPC29160
0.878	High Similarity	NPC474350
0.878	High Similarity	NPC236132
0.878	High Similarity	NPC270837
0.878	High Similarity	NPC220313
0.8772	High Similarity	NPC246153
0.8765	High Similarity	NPC100123
0.8735	High Similarity	NPC234331
0.872	High Similarity	NPC294965
0.8712	High Similarity	NPC56085
0.8712	High Similarity	NPC80375
0.8712	High Similarity	NPC45146
0.8712	High Similarity	NPC320359
0.8712	High Similarity	NPC235018
0.8712	High Similarity	NPC228785
0.8712	High Similarity	NPC14353
0.8712	High Similarity	NPC119224
0.8706	High Similarity	NPC221820
0.8698	High Similarity	NPC139350
0.8683	High Similarity	NPC476637
0.8675	High Similarity	NPC37870
0.8675	High Similarity	NPC472452
0.8667	High Similarity	NPC156082
0.8663	High Similarity	NPC182693
0.8663	High Similarity	NPC240508
0.8663	High Similarity	NPC228209
0.8659	High Similarity	NPC40491
0.8659	High Similarity	NPC32694
0.8659	High Similarity	NPC61010
0.8659	High Similarity	NPC278052
0.8659	High Similarity	NPC278427
0.8659	High Similarity	NPC66288
0.8655	High Similarity	NPC113446
0.865	High Similarity	NPC45846
0.865	High Similarity	NPC235448
0.8642	High Similarity	NPC274730
0.8642	High Similarity	NPC142339
0.8639	High Similarity	NPC470942
0.8631	High Similarity	NPC20543
0.8631	High Similarity	NPC239440
0.8623	High Similarity	NPC126204
0.8621	High Similarity	NPC240808
0.8621	High Similarity	NPC174486
0.8616	High Similarity	NPC303989
0.8614	High Similarity	NPC25361
0.8614	High Similarity	NPC112981
0.8614	High Similarity	NPC8070
0.8606	High Similarity	NPC25152
0.8606	High Similarity	NPC144843
0.8598	High Similarity	NPC246478
0.8589	High Similarity	NPC241904
0.8589	High Similarity	NPC217677
0.8589	High Similarity	NPC79053
0.8589	High Similarity	NPC236796
0.8589	High Similarity	NPC300727
0.8589	High Similarity	NPC165977
0.8588	High Similarity	NPC289147
0.8588	High Similarity	NPC245975
0.8581	High Similarity	NPC92079
0.8571	High Similarity	NPC475805
0.8563	High Similarity	NPC20216
0.8555	High Similarity	NPC8927
0.8554	High Similarity	NPC41301
0.8554	High Similarity	NPC23298
0.8554	High Similarity	NPC189473
0.8554	High Similarity	NPC197168
0.8554	High Similarity	NPC152659
0.8554	High Similarity	NPC303460
0.8554	High Similarity	NPC248638
0.8554	High Similarity	NPC7483
0.8554	High Similarity	NPC249181
0.8554	High Similarity	NPC236521
0.8554	High Similarity	NPC207690
0.8554	High Similarity	NPC146134
0.8554	High Similarity	NPC306321
0.8547	High Similarity	NPC476273
0.8545	High Similarity	NPC472275
0.8545	High Similarity	NPC65746
0.8545	High Similarity	NPC303565
0.8544	High Similarity	NPC169682
0.8537	High Similarity	NPC168616
0.8537	High Similarity	NPC476242
0.8537	High Similarity	NPC315157
0.8537	High Similarity	NPC197856
0.8537	High Similarity	NPC185258
0.8537	High Similarity	NPC238381
0.8537	High Similarity	NPC172770
0.8537	High Similarity	NPC83763
0.8528	High Similarity	NPC475799
0.8528	High Similarity	NPC68093
0.8528	High Similarity	NPC13779
0.8528	High Similarity	NPC3980
0.8528	High Similarity	NPC474167
0.8528	High Similarity	NPC470762
0.8528	High Similarity	NPC191146
0.8528	High Similarity	NPC115853
0.8528	High Similarity	NPC54928
0.8528	High Similarity	NPC138243
0.8521	High Similarity	NPC246716
0.8521	High Similarity	NPC17219
0.8521	High Similarity	NPC101107
0.8519	High Similarity	NPC89474
0.8512	High Similarity	NPC272485
0.8512	High Similarity	NPC471975
0.8512	High Similarity	NPC470377
0.8512	High Similarity	NPC470374
0.8512	High Similarity	NPC478060
0.8512	High Similarity	NPC292788
0.8512	High Similarity	NPC478059
0.8512	High Similarity	NPC476306
0.8509	High Similarity	NPC477673
0.8509	High Similarity	NPC477672
0.8503	High Similarity	NPC473286
0.8503	High Similarity	NPC275780
0.8503	High Similarity	NPC326520
0.8503	High Similarity	NPC239752
0.8503	High Similarity	NPC472450
0.8503	High Similarity	NPC191930
0.8503	High Similarity	NPC156432
0.8494	Intermediate Similarity	NPC108767
0.8494	Intermediate Similarity	NPC215612
0.8494	Intermediate Similarity	NPC93739
0.8494	Intermediate Similarity	NPC8300
0.8494	Intermediate Similarity	NPC78332
0.8491	Intermediate Similarity	NPC251188
0.8488	Intermediate Similarity	NPC297807
0.8485	Intermediate Similarity	NPC161947
0.8485	Intermediate Similarity	NPC84571
0.8485	Intermediate Similarity	NPC475886
0.8485	Intermediate Similarity	NPC155302
0.8485	Intermediate Similarity	NPC474287
0.8485	Intermediate Similarity	NPC200746
0.8485	Intermediate Similarity	NPC47623
0.8476	Intermediate Similarity	NPC302258
0.8476	Intermediate Similarity	NPC180011
0.8476	Intermediate Similarity	NPC187745
0.8476	Intermediate Similarity	NPC136674
0.8476	Intermediate Similarity	NPC161960
0.8476	Intermediate Similarity	NPC219867
0.8476	Intermediate Similarity	NPC262286
0.8476	Intermediate Similarity	NPC78225
0.8476	Intermediate Similarity	NPC273843
0.8476	Intermediate Similarity	NPC36852
0.8476	Intermediate Similarity	NPC304008
0.8476	Intermediate Similarity	NPC469584
0.8471	Intermediate Similarity	NPC472620
0.8466	Intermediate Similarity	NPC16286
0.8466	Intermediate Similarity	NPC471800
0.8466	Intermediate Similarity	NPC472048
0.8462	Intermediate Similarity	NPC26568
0.8457	Intermediate Similarity	NPC218628
0.8452	Intermediate Similarity	NPC472449
0.8452	Intermediate Similarity	NPC20237
0.8452	Intermediate Similarity	NPC170245
0.8452	Intermediate Similarity	NPC470462
0.8452	Intermediate Similarity	NPC39091
0.8447	Intermediate Similarity	NPC31132
0.8443	Intermediate Similarity	NPC476822
0.8443	Intermediate Similarity	NPC477689
0.8443	Intermediate Similarity	NPC284007
0.8443	Intermediate Similarity	NPC300984
0.8443	Intermediate Similarity	NPC234004
0.8443	Intermediate Similarity	NPC470459
0.8439	Intermediate Similarity	NPC473785
0.8434	Intermediate Similarity	NPC474351
0.8434	Intermediate Similarity	NPC87431
0.8434	Intermediate Similarity	NPC474186
0.8434	Intermediate Similarity	NPC117985
0.8434	Intermediate Similarity	NPC311740
0.8434	Intermediate Similarity	NPC475883
0.8434	Intermediate Similarity	NPC266314
0.8434	Intermediate Similarity	NPC474187
0.8424	Intermediate Similarity	NPC85121
0.8424	Intermediate Similarity	NPC250214
0.8424	Intermediate Similarity	NPC95936
0.8424	Intermediate Similarity	NPC46736
0.8421	Intermediate Similarity	NPC181523

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC29055 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	357
0.1-0.2	1108
0.2-0.3	2153
0.3-0.4	2625
0.4-0.5	1722
0.5-0.6	747
0.6-0.7	339
0.7-0.8	98
0.8-0.85	12
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8343	Intermediate Similarity	NPD7473	Discontinued
0.8293	Intermediate Similarity	NPD2801	Approved
0.8274	Intermediate Similarity	NPD6232	Discontinued
0.814	Intermediate Similarity	NPD5844	Phase 1
0.8137	Intermediate Similarity	NPD2533	Approved
0.8137	Intermediate Similarity	NPD2534	Approved
0.8137	Intermediate Similarity	NPD2532	Approved
0.8072	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8072	Intermediate Similarity	NPD1465	Phase 2
0.805	Intermediate Similarity	NPD2800	Approved
0.8024	Intermediate Similarity	NPD3817	Phase 2
0.8012	Intermediate Similarity	NPD1934	Approved
0.7976	Intermediate Similarity	NPD3882	Suspended
0.7975	Intermediate Similarity	NPD1512	Approved
0.7955	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7892	Intermediate Similarity	NPD6599	Discontinued
0.7861	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7861	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7861	Intermediate Similarity	NPD6166	Phase 2
0.7853	Intermediate Similarity	NPD1511	Approved
0.7836	Intermediate Similarity	NPD5494	Approved
0.7824	Intermediate Similarity	NPD7075	Discontinued
0.7805	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.779	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD6651	Approved
0.7765	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7751	Intermediate Similarity	NPD7819	Suspended
0.7751	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD6801	Discontinued
0.7688	Intermediate Similarity	NPD6959	Discontinued
0.767	Intermediate Similarity	NPD3818	Discontinued
0.7654	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD3226	Approved
0.7584	Intermediate Similarity	NPD7074	Phase 3
0.7561	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7543	Intermediate Similarity	NPD5710	Approved
0.7543	Intermediate Similarity	NPD5711	Approved
0.7542	Intermediate Similarity	NPD6797	Phase 2
0.7542	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD6799	Approved
0.7528	Intermediate Similarity	NPD7054	Approved
0.7514	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7251	Discontinued
0.75	Intermediate Similarity	NPD5402	Approved
0.7486	Intermediate Similarity	NPD7472	Approved
0.7485	Intermediate Similarity	NPD2346	Discontinued
0.7471	Intermediate Similarity	NPD6234	Discontinued
0.7471	Intermediate Similarity	NPD919	Approved
0.7459	Intermediate Similarity	NPD7808	Phase 3
0.7455	Intermediate Similarity	NPD3750	Approved
0.7423	Intermediate Similarity	NPD6099	Approved
0.7423	Intermediate Similarity	NPD6100	Approved
0.7421	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7414	Intermediate Similarity	NPD3749	Approved
0.7391	Intermediate Similarity	NPD8434	Phase 2
0.7386	Intermediate Similarity	NPD1247	Approved
0.7381	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD4380	Phase 2
0.7337	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7326	Intermediate Similarity	NPD7411	Suspended
0.7317	Intermediate Similarity	NPD2935	Discontinued
0.7308	Intermediate Similarity	NPD6559	Discontinued
0.7303	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD8150	Discontinued
0.7284	Intermediate Similarity	NPD447	Suspended
0.7283	Intermediate Similarity	NPD37	Approved
0.7257	Intermediate Similarity	NPD4966	Approved
0.7257	Intermediate Similarity	NPD4967	Phase 2
0.7257	Intermediate Similarity	NPD4965	Approved
0.7256	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD4628	Phase 3
0.7216	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD3926	Phase 2
0.7191	Intermediate Similarity	NPD7199	Phase 2
0.7182	Intermediate Similarity	NPD7228	Approved
0.7178	Intermediate Similarity	NPD230	Phase 1
0.7175	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7167	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7159	Intermediate Similarity	NPD7768	Phase 2
0.7152	Intermediate Similarity	NPD2799	Discontinued
0.7152	Intermediate Similarity	NPD3748	Approved
0.7135	Intermediate Similarity	NPD8313	Approved
0.7135	Intermediate Similarity	NPD8312	Approved
0.7134	Intermediate Similarity	NPD1607	Approved
0.7128	Intermediate Similarity	NPD7435	Discontinued
0.7126	Intermediate Similarity	NPD1549	Phase 2
0.7118	Intermediate Similarity	NPD7390	Discontinued
0.7117	Intermediate Similarity	NPD943	Approved
0.7099	Intermediate Similarity	NPD7985	Registered
0.7093	Intermediate Similarity	NPD5403	Approved
0.7093	Intermediate Similarity	NPD920	Approved
0.7088	Intermediate Similarity	NPD3751	Discontinued
0.7083	Intermediate Similarity	NPD1243	Approved
0.7076	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD6780	Approved
0.7062	Intermediate Similarity	NPD6778	Approved
0.7062	Intermediate Similarity	NPD6782	Approved
0.7062	Intermediate Similarity	NPD6781	Approved
0.7062	Intermediate Similarity	NPD6777	Approved
0.7062	Intermediate Similarity	NPD6776	Approved
0.7062	Intermediate Similarity	NPD6779	Approved
0.7048	Intermediate Similarity	NPD1510	Phase 2
0.7012	Intermediate Similarity	NPD1240	Approved
0.7006	Intermediate Similarity	NPD2796	Approved
0.7006	Intermediate Similarity	NPD1551	Phase 2
0.6994	Remote Similarity	NPD2313	Discontinued
0.6994	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD5401	Approved
0.6974	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6965	Remote Similarity	NPD7783	Phase 2
0.6965	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD3787	Discontinued
0.6957	Remote Similarity	NPD7286	Phase 2
0.6954	Remote Similarity	NPD1653	Approved
0.695	Remote Similarity	NPD8151	Discontinued
0.6915	Remote Similarity	NPD7874	Approved
0.6915	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD7458	Discontinued
0.6909	Remote Similarity	NPD4060	Phase 1
0.6906	Remote Similarity	NPD8127	Discontinued
0.6905	Remote Similarity	NPD5404	Approved
0.6905	Remote Similarity	NPD5405	Approved
0.6905	Remote Similarity	NPD5406	Approved
0.6905	Remote Similarity	NPD5408	Approved
0.6901	Remote Similarity	NPD6190	Approved
0.6891	Remote Similarity	NPD6534	Approved
0.6891	Remote Similarity	NPD6535	Approved
0.6885	Remote Similarity	NPD2403	Approved
0.6882	Remote Similarity	NPD5953	Discontinued
0.6882	Remote Similarity	NPD6674	Discontinued
0.6879	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6869	Remote Similarity	NPD7698	Approved
0.6869	Remote Similarity	NPD7697	Approved
0.6869	Remote Similarity	NPD7696	Phase 3
0.6868	Remote Similarity	NPD7229	Phase 3
0.6842	Remote Similarity	NPD7003	Approved
0.6842	Remote Similarity	NPD8166	Discontinued
0.6842	Remote Similarity	NPD7982	Clinical (unspecified phase)
0.6834	Remote Similarity	NPD7870	Phase 2
0.6834	Remote Similarity	NPD7871	Phase 2
0.6821	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD7701	Phase 2
0.6812	Remote Similarity	NPD4111	Phase 1
0.6812	Remote Similarity	NPD4665	Approved
0.6798	Remote Similarity	NPD7801	Approved
0.6788	Remote Similarity	NPD3268	Approved
0.6788	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD7700	Phase 2
0.6786	Remote Similarity	NPD7699	Phase 2
0.6766	Remote Similarity	NPD5124	Phase 1
0.6766	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD3300	Phase 2
0.6755	Remote Similarity	NPD7240	Approved
0.6752	Remote Similarity	NPD7644	Approved
0.6746	Remote Similarity	NPD7907	Approved
0.6744	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6743	Remote Similarity	NPD6273	Approved
0.6737	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD4625	Phase 3
0.672	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6708	Remote Similarity	NPD9269	Phase 2
0.6707	Remote Similarity	NPD1613	Approved
0.6707	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD7340	Approved
0.6687	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD2797	Approved
0.6687	Remote Similarity	NPD1203	Approved
0.6687	Remote Similarity	NPD411	Approved
0.6684	Remote Similarity	NPD4287	Approved
0.6684	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD2493	Approved
0.6683	Remote Similarity	NPD2494	Approved
0.6682	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4749	Approved
0.6667	Remote Similarity	NPD8319	Approved
0.6667	Remote Similarity	NPD1933	Approved
0.6667	Remote Similarity	NPD4582	Approved
0.6667	Remote Similarity	NPD4583	Approved
0.6667	Remote Similarity	NPD2344	Approved
0.6667	Remote Similarity	NPD7685	Pre-registration
0.6667	Remote Similarity	NPD8366	Approved
0.6667	Remote Similarity	NPD8320	Phase 1
0.665	Remote Similarity	NPD6823	Phase 2
0.6649	Remote Similarity	NPD5242	Approved
0.6648	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD4110	Phase 3
0.6647	Remote Similarity	NPD4308	Phase 3

Structure

CID29055 OpenBabel06191715352D 28 30 0 0 1 0 0 0 0 0999 V2000 -3.4641 3.0000 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 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.8660 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 1.7321 -1.0000 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 -3.4641 2.0000 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 -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 -0.8660 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 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 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 0.5000 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 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 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 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 21 1 0 0 0 0 5 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 11 23 2 0 0 0 0 11 28 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 25 2 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 6 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	636683
ChEMBL	CHEMBL464030
ZINC

Physicochemical Properties

Molecular Weight:	388.19
ALogP:	0.0396
MLogP:	3.22
XLogP:	3.973
# Rotatable Bonds:	12
Polar Surface Area:	104.06
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	28

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