NPASS Natural Product

Natural Product: NPC249181

Natural Product ID:	NPC249181
Common Name:	Comazaphilone F
IUPAC Name:	[(6R,7R)-7-hydroxy-7-methyl-8-oxo-3-propyl-5,6-dihydro-1H-isochromen-6-yl] 3,4-dihydroxy-2-methoxy-6-methylbenzoate
Synonyms:	Comazaphilone F
Molecular Formula:	C22H26O8
Standard InCHIKey:	YEZGTQVFNLLEEE-OPAMFIHVSA-N
Standard InCHI:	InChI=1S/C22H26O8/c1-5-6-13-8-12-9-16(22(3,27)20(25)14(12)10-29-13)30-21(26)17-11(2)7-15(23)18(24)19(17)28-4/h7-8,16,23-24,27H,5-6,9-10H2,1-4H3/t16-,22-/m1/s1
Canonical SMILES:	CCCC1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)OC(=O)c1c(C)cc(c(c1OC)O)O)(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
NPO33529	Penicillium commune QSD-17	Species	Aspergillaceae	Eukaryota	marine sediment	southern China Sea		PMID[21226488]
NPO19186	Penicillium commune	Species	Aspergillaceae	Eukaryota	mycelium			PMID[21226488]

Biological Activity

Activity Type	# Activity
IC50	1
MIC	5

Activity Type	# Activity
Cell Line	1
Organism	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1312	Cell Line	SW1990	Homo sapiens	IC50	=	53000	nM	21226488
NPT1209	Organism	Pseudomonas fluorescens	Pseudomonas fluorescens	MIC	=	64	ug/ml	21226488
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	128	ug/ml	21226488
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	128	ug/ml	21226488
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	256	ug/ml	21226488
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	256	ug/ml	21226488

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 NPC249181 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	300
0.1-0.2	1167
0.2-0.3	2377
0.3-0.4	5011
0.4-0.5	7024
0.5-0.6	3822
0.6-0.7	3408
0.7-0.8	4876
0.8-0.85	2083
0.85-0.9	781
0.9-0.95	37
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9935	High Similarity	NPC191930
0.9872	High Similarity	NPC20237
0.9809	High Similarity	NPC283041
0.9423	High Similarity	NPC246466
0.9355	High Similarity	NPC137301
0.9355	High Similarity	NPC478231
0.929	High Similarity	NPC115249
0.9182	High Similarity	NPC472055
0.9177	High Similarity	NPC472889
0.9172	High Similarity	NPC69043
0.9172	High Similarity	NPC317585
0.9172	High Similarity	NPC478221
0.9172	High Similarity	NPC82592
0.9172	High Similarity	NPC472890
0.9172	High Similarity	NPC79998
0.9172	High Similarity	NPC16082
0.9172	High Similarity	NPC478230
0.9167	High Similarity	NPC478224
0.9167	High Similarity	NPC184284
0.9167	High Similarity	NPC76041
0.9161	High Similarity	NPC472891
0.9125	High Similarity	NPC117985
0.9119	High Similarity	NPC470339
0.9119	High Similarity	NPC477410
0.9114	High Similarity	NPC472050
0.9114	High Similarity	NPC150227
0.9108	High Similarity	NPC281477
0.9057	High Similarity	NPC190020
0.9057	High Similarity	NPC77679
0.9057	High Similarity	NPC478226
0.9057	High Similarity	NPC84935
0.9057	High Similarity	NPC478225
0.9051	High Similarity	NPC208173
0.9051	High Similarity	NPC16286
0.9051	High Similarity	NPC199926
0.9051	High Similarity	NPC170189
0.9038	High Similarity	NPC96501
0.9024	High Similarity	NPC328321
0.9012	High Similarity	NPC476822
0.9006	High Similarity	NPC87431
0.8994	High Similarity	NPC54928
0.8994	High Similarity	NPC182693
0.8994	High Similarity	NPC227062
0.8963	High Similarity	NPC473094
0.8944	High Similarity	NPC155302
0.8944	High Similarity	NPC155101
0.8944	High Similarity	NPC161947
0.8931	High Similarity	NPC234485
0.8909	High Similarity	NPC473096
0.8909	High Similarity	NPC473095
0.8902	High Similarity	NPC43319
0.8896	High Similarity	NPC41301
0.8896	High Similarity	NPC186686
0.8889	High Similarity	NPC317544
0.8889	High Similarity	NPC112418
0.8889	High Similarity	NPC201560
0.8882	High Similarity	NPC315157
0.8882	High Similarity	NPC280680
0.8875	High Similarity	NPC197751
0.8875	High Similarity	NPC474520
0.8868	High Similarity	NPC58382
0.8868	High Similarity	NPC291510
0.8868	High Similarity	NPC155686
0.8868	High Similarity	NPC197188
0.8868	High Similarity	NPC192189
0.8868	High Similarity	NPC144801
0.8868	High Similarity	NPC43872
0.8868	High Similarity	NPC162351
0.8868	High Similarity	NPC127172
0.8868	High Similarity	NPC116850
0.8868	High Similarity	NPC238672
0.8861	High Similarity	NPC215921
0.8861	High Similarity	NPC28274
0.8861	High Similarity	NPC50403
0.8861	High Similarity	NPC133953
0.8861	High Similarity	NPC70016
0.8855	High Similarity	NPC124470
0.8855	High Similarity	NPC109827
0.8854	High Similarity	NPC77325
0.8854	High Similarity	NPC270160
0.8854	High Similarity	NPC237440
0.8854	High Similarity	NPC4423
0.8848	High Similarity	NPC474024
0.8848	High Similarity	NPC218226
0.8848	High Similarity	NPC158761
0.8846	High Similarity	NPC210320
0.8841	High Similarity	NPC470457
0.8841	High Similarity	NPC472049
0.8841	High Similarity	NPC475888
0.8841	High Similarity	NPC62261
0.8834	High Similarity	NPC471745
0.8834	High Similarity	NPC48860
0.8834	High Similarity	NPC215612
0.8834	High Similarity	NPC474763
0.8834	High Similarity	NPC211107
0.8827	High Similarity	NPC470326
0.8827	High Similarity	NPC130955
0.8827	High Similarity	NPC471744
0.8827	High Similarity	NPC36217
0.8827	High Similarity	NPC24627
0.882	High Similarity	NPC75215
0.882	High Similarity	NPC93376
0.882	High Similarity	NPC227192
0.882	High Similarity	NPC29841
0.882	High Similarity	NPC189179
0.882	High Similarity	NPC7973
0.882	High Similarity	NPC472438
0.882	High Similarity	NPC224137
0.882	High Similarity	NPC78302
0.882	High Similarity	NPC235215
0.8812	High Similarity	NPC99381
0.8812	High Similarity	NPC68727
0.8812	High Similarity	NPC80534
0.8812	High Similarity	NPC56786
0.8805	High Similarity	NPC295646
0.8805	High Similarity	NPC470340
0.8805	High Similarity	NPC123886
0.8805	High Similarity	NPC470338
0.8805	High Similarity	NPC470337
0.8805	High Similarity	NPC268992
0.8805	High Similarity	NPC51824
0.8805	High Similarity	NPC113608
0.8802	High Similarity	NPC158226
0.8797	High Similarity	NPC219330
0.8797	High Similarity	NPC164762
0.8797	High Similarity	NPC216917
0.8797	High Similarity	NPC103509
0.8795	High Similarity	NPC188079
0.879	High Similarity	NPC73411
0.879	High Similarity	NPC215711
0.8788	High Similarity	NPC329119
0.8788	High Similarity	NPC207575
0.8788	High Similarity	NPC170245
0.8788	High Similarity	NPC477517
0.8788	High Similarity	NPC13481
0.878	High Similarity	NPC474350
0.878	High Similarity	NPC475985
0.878	High Similarity	NPC472625
0.878	High Similarity	NPC474240
0.878	High Similarity	NPC270837
0.878	High Similarity	NPC470459
0.8773	High Similarity	NPC61010
0.8773	High Similarity	NPC173137
0.8773	High Similarity	NPC474779
0.8773	High Similarity	NPC471499
0.8765	High Similarity	NPC476242
0.8765	High Similarity	NPC176300
0.8765	High Similarity	NPC9609
0.8765	High Similarity	NPC253634
0.8765	High Similarity	NPC18607
0.8765	High Similarity	NPC105242
0.8765	High Similarity	NPC22472
0.8765	High Similarity	NPC204854
0.8765	High Similarity	NPC55738
0.8765	High Similarity	NPC143828
0.8765	High Similarity	NPC18772
0.8765	High Similarity	NPC115798
0.8765	High Similarity	NPC130894
0.8765	High Similarity	NPC300943
0.8765	High Similarity	NPC288669
0.8765	High Similarity	NPC191459
0.8765	High Similarity	NPC7846
0.8765	High Similarity	NPC85121
0.8765	High Similarity	NPC19687
0.8765	High Similarity	NPC113446
0.8765	High Similarity	NPC4481
0.8765	High Similarity	NPC25495
0.8765	High Similarity	NPC152166
0.8765	High Similarity	NPC261004
0.8758	High Similarity	NPC200388
0.8758	High Similarity	NPC13779
0.8758	High Similarity	NPC250922
0.8758	High Similarity	NPC265511
0.8758	High Similarity	NPC98661
0.8758	High Similarity	NPC247017
0.8758	High Similarity	NPC49824
0.8758	High Similarity	NPC55619
0.8758	High Similarity	NPC24640
0.8758	High Similarity	NPC100916
0.8758	High Similarity	NPC268161
0.8758	High Similarity	NPC475799
0.875	High Similarity	NPC78326
0.875	High Similarity	NPC270620
0.875	High Similarity	NPC4390
0.875	High Similarity	NPC471695
0.875	High Similarity	NPC276409
0.875	High Similarity	NPC93552
0.875	High Similarity	NPC179126
0.875	High Similarity	NPC250822
0.875	High Similarity	NPC75279
0.875	High Similarity	NPC236223
0.875	High Similarity	NPC250557
0.8742	High Similarity	NPC125062
0.8742	High Similarity	NPC76376
0.8742	High Similarity	NPC200773
0.8742	High Similarity	NPC240768
0.8742	High Similarity	NPC132990
0.8742	High Similarity	NPC91809
0.8742	High Similarity	NPC200740
0.8742	High Similarity	NPC228662

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC249181 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	319
0.1-0.2	866
0.2-0.3	1869
0.3-0.4	2536
0.4-0.5	1897
0.5-0.6	1042
0.6-0.7	453
0.7-0.8	135
0.8-0.85	33
0.85-0.9	11
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8812	High Similarity	NPD3817	Phase 2
0.872	High Similarity	NPD6232	Discontinued
0.8675	High Similarity	NPD7473	Discontinued
0.8634	High Similarity	NPD2801	Approved
0.8588	High Similarity	NPD4338	Clinical (unspecified phase)
0.8571	High Similarity	NPD1934	Approved
0.8528	High Similarity	NPD3882	Suspended
0.8519	High Similarity	NPD2393	Clinical (unspecified phase)
0.8503	High Similarity	NPD6168	Clinical (unspecified phase)
0.8503	High Similarity	NPD6166	Phase 2
0.8503	High Similarity	NPD6167	Clinical (unspecified phase)
0.8452	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8428	Intermediate Similarity	NPD1512	Approved
0.8415	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8402	Intermediate Similarity	NPD3818	Discontinued
0.8365	Intermediate Similarity	NPD2533	Approved
0.8365	Intermediate Similarity	NPD2532	Approved
0.8365	Intermediate Similarity	NPD2534	Approved
0.8364	Intermediate Similarity	NPD7075	Discontinued
0.8363	Intermediate Similarity	NPD6797	Phase 2
0.8353	Intermediate Similarity	NPD7054	Approved
0.8314	Intermediate Similarity	NPD7251	Discontinued
0.8304	Intermediate Similarity	NPD7472	Approved
0.8302	Intermediate Similarity	NPD1511	Approved
0.8266	Intermediate Similarity	NPD7808	Phase 3
0.8232	Intermediate Similarity	NPD6801	Discontinued
0.8221	Intermediate Similarity	NPD4380	Phase 2
0.8204	Intermediate Similarity	NPD6234	Discontinued
0.8198	Intermediate Similarity	NPD7074	Phase 3
0.8182	Intermediate Similarity	NPD1465	Phase 2
0.8182	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD7819	Suspended
0.815	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.814	Intermediate Similarity	NPD5844	Phase 1
0.8137	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8133	Intermediate Similarity	NPD5402	Approved
0.809	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8075	Intermediate Similarity	NPD6799	Approved
0.8065	Intermediate Similarity	NPD230	Phase 1
0.8023	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD37	Approved
0.8	Intermediate Similarity	NPD6599	Discontinued
0.8	Intermediate Similarity	NPD6959	Discontinued
0.8	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7976	Intermediate Similarity	NPD4965	Approved
0.7976	Intermediate Similarity	NPD4967	Phase 2
0.7976	Intermediate Similarity	NPD4966	Approved
0.7941	Intermediate Similarity	NPD5494	Approved
0.7931	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7929	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7927	Intermediate Similarity	NPD5403	Approved
0.7911	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7882	Intermediate Similarity	NPD919	Approved
0.7874	Intermediate Similarity	NPD7228	Approved
0.784	Intermediate Similarity	NPD6190	Approved
0.7805	Intermediate Similarity	NPD5401	Approved
0.7799	Intermediate Similarity	NPD1510	Phase 2
0.7778	Intermediate Similarity	NPD8150	Discontinued
0.7778	Intermediate Similarity	NPD3750	Approved
0.7746	Intermediate Similarity	NPD5711	Approved
0.7746	Intermediate Similarity	NPD5710	Approved
0.7738	Intermediate Similarity	NPD7411	Suspended
0.7706	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7702	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7702	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7701	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD6559	Discontinued
0.7688	Intermediate Similarity	NPD1247	Approved
0.768	Intermediate Similarity	NPD8434	Phase 2
0.767	Intermediate Similarity	NPD3751	Discontinued
0.7669	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD1549	Phase 2
0.764	Intermediate Similarity	NPD2796	Approved
0.7619	Intermediate Similarity	NPD3226	Approved
0.7616	Intermediate Similarity	NPD3749	Approved
0.761	Intermediate Similarity	NPD447	Suspended
0.7607	Intermediate Similarity	NPD2800	Approved
0.7605	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD3926	Phase 2
0.7598	Intermediate Similarity	NPD7685	Pre-registration
0.7586	Intermediate Similarity	NPD7199	Phase 2
0.7579	Intermediate Similarity	NPD7435	Discontinued
0.7562	Intermediate Similarity	NPD1607	Approved
0.7561	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD1653	Approved
0.7557	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD943	Approved
0.7547	Intermediate Similarity	NPD1240	Approved
0.7543	Intermediate Similarity	NPD3787	Discontinued
0.7531	Intermediate Similarity	NPD2935	Discontinued
0.7513	Intermediate Similarity	NPD6782	Approved
0.7513	Intermediate Similarity	NPD6777	Approved
0.7513	Intermediate Similarity	NPD6781	Approved
0.7513	Intermediate Similarity	NPD6779	Approved
0.7513	Intermediate Similarity	NPD6778	Approved
0.7513	Intermediate Similarity	NPD6776	Approved
0.7513	Intermediate Similarity	NPD6780	Approved
0.7474	Intermediate Similarity	NPD8151	Discontinued
0.7469	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7469	Intermediate Similarity	NPD3748	Approved
0.7457	Intermediate Similarity	NPD7768	Phase 2
0.7455	Intermediate Similarity	NPD4628	Phase 3
0.7453	Intermediate Similarity	NPD6651	Approved
0.7425	Intermediate Similarity	NPD7390	Discontinued
0.7423	Intermediate Similarity	NPD1551	Phase 2
0.7418	Intermediate Similarity	NPD8313	Approved
0.7418	Intermediate Similarity	NPD8312	Approved
0.7403	Intermediate Similarity	NPD7240	Approved
0.7399	Intermediate Similarity	NPD5353	Approved
0.7396	Intermediate Similarity	NPD920	Approved
0.7381	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD2346	Discontinued
0.7358	Intermediate Similarity	NPD3027	Phase 3
0.7355	Intermediate Similarity	NPD9269	Phase 2
0.7347	Intermediate Similarity	NPD7874	Approved
0.7347	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD9494	Approved
0.733	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD6099	Approved
0.7317	Intermediate Similarity	NPD6100	Approved
0.7312	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7306	Intermediate Similarity	NPD7696	Phase 3
0.7306	Intermediate Similarity	NPD7697	Approved
0.7306	Intermediate Similarity	NPD7698	Approved
0.7289	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD1243	Approved
0.7278	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7268	Intermediate Similarity	NPD7870	Phase 2
0.7268	Intermediate Similarity	NPD7871	Phase 2
0.7263	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7253	Intermediate Similarity	NPD5953	Discontinued
0.7249	Intermediate Similarity	NPD6534	Approved
0.7249	Intermediate Similarity	NPD6535	Approved
0.7245	Intermediate Similarity	NPD7701	Phase 2
0.7222	Intermediate Similarity	NPD1613	Approved
0.7222	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD5242	Approved
0.7189	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD8320	Phase 1
0.7179	Intermediate Similarity	NPD8319	Approved
0.7175	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7167	Intermediate Similarity	NPD2403	Approved
0.716	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7157	Intermediate Similarity	NPD7907	Approved
0.7152	Intermediate Similarity	NPD2799	Discontinued
0.7143	Intermediate Similarity	NPD7286	Phase 2
0.7143	Intermediate Similarity	NPD8166	Discontinued
0.7136	Intermediate Similarity	NPD7801	Approved
0.7136	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7136	Intermediate Similarity	NPD7783	Phase 2
0.7135	Intermediate Similarity	NPD7699	Phase 2
0.7135	Intermediate Similarity	NPD7700	Phase 2
0.7125	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD4060	Phase 1
0.7099	Intermediate Similarity	NPD2313	Discontinued
0.7098	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD9268	Approved
0.7095	Intermediate Similarity	NPD8127	Discontinued
0.7081	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7077	Intermediate Similarity	NPD6823	Phase 2
0.7073	Intermediate Similarity	NPD1933	Approved
0.7059	Intermediate Similarity	NPD4111	Phase 1
0.7059	Intermediate Similarity	NPD3300	Phase 2
0.7059	Intermediate Similarity	NPD4665	Approved
0.7056	Intermediate Similarity	NPD7229	Phase 3
0.7048	Intermediate Similarity	NPD7033	Discontinued
0.7029	Intermediate Similarity	NPD6386	Approved
0.7029	Intermediate Similarity	NPD6385	Approved
0.7026	Intermediate Similarity	NPD2493	Approved
0.7026	Intermediate Similarity	NPD2494	Approved
0.7011	Intermediate Similarity	NPD7458	Discontinued
0.7011	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD5408	Approved
0.7006	Intermediate Similarity	NPD5404	Approved
0.7006	Intermediate Similarity	NPD5406	Approved
0.7006	Intermediate Similarity	NPD5405	Approved
0.7005	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD6798	Discontinued
0.6994	Remote Similarity	NPD3764	Approved
0.699	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD1652	Phase 2
0.6981	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD6832	Phase 2
0.697	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6355	Discontinued
0.697	Remote Similarity	NPD5124	Phase 1
0.6964	Remote Similarity	NPD7266	Discontinued
0.6962	Remote Similarity	NPD422	Phase 1
0.6954	Remote Similarity	NPD7680	Approved
0.6951	Remote Similarity	NPD6233	Phase 2
0.6939	Remote Similarity	NPD3450	Approved
0.6939	Remote Similarity	NPD3452	Approved
0.6923	Remote Similarity	NPD9545	Approved
0.6919	Remote Similarity	NPD4582	Approved
0.6919	Remote Similarity	NPD4583	Approved

Structure

CID249181 OpenBabel06191716052D 30 32 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 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 0.0000 5.0000 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 -4.3301 -1.5000 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 -0.8660 1.5000 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 -3.4641 -1.0000 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 0.8660 3.5000 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 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 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 -5.1962 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 0.8660 0.5000 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 0.0000 -0.0000 0.0000 C 0 0 1 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 -6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 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 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 11 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 13 29 1 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 22 1 6 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 21 26 2 0 0 0 0 21 30 1 0 0 0 0 22 3 1 1 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	51041755
ChEMBL	CHEMBL1689200
ZINC

Physicochemical Properties

Molecular Weight:	418.16
ALogP:	-1.005
MLogP:	3
XLogP:	1.954
# Rotatable Bonds:	13
Polar Surface Area:	122.52
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	30

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs