NPASS Natural Product

Natural Product: NPC20237

Natural Product ID:	NPC20237
Common Name:	Comazaphilone B
IUPAC Name:	[(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-propyl-5,6-dihydro-1H-isochromen-7-yl] 3,4-dihydroxy-2-methoxy-6-methylbenzoate
Synonyms:	Comazaphilone B
Molecular Formula:	C22H26O8
Standard InCHIKey:	UIYAMSRXSZRILG-OPAMFIHVSA-N
Standard InCHI:	InChI=1S/C22H26O8/c1-5-6-13-8-12-9-16(24)22(3,20(26)14(12)10-29-13)30-21(27)17-11(2)7-15(23)18(25)19(17)28-4/h7-8,16,23-25H,5-6,9-10H2,1-4H3/t16-,22-/m1/s1
Canonical SMILES:	CCCC1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)O)(C)OC(=O)c1c(C)cc(c(c1OC)O)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
MIC	5

Activity Type	# Activity
Organism	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	64	ug/ml	21226488
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	128	ug/ml	21226488
NPT1209	Organism	Pseudomonas fluorescens	Pseudomonas fluorescens	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 NPC20237 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	297
0.1-0.2	1173
0.2-0.3	2400
0.3-0.4	4993
0.4-0.5	6972
0.5-0.6	3975
0.6-0.7	3469
0.7-0.8	4832
0.8-0.85	2091
0.85-0.9	648
0.9-0.95	35
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9936	High Similarity	NPC283041
0.9872	High Similarity	NPC249181
0.9809	High Similarity	NPC191930
0.9551	High Similarity	NPC246466
0.9304	High Similarity	NPC472889
0.9245	High Similarity	NPC477410
0.9236	High Similarity	NPC478231
0.9236	High Similarity	NPC137301
0.9187	High Similarity	NPC472055
0.9177	High Similarity	NPC69043
0.9177	High Similarity	NPC170189
0.9177	High Similarity	NPC478230
0.9177	High Similarity	NPC317585
0.9177	High Similarity	NPC478221
0.9177	High Similarity	NPC82592
0.9177	High Similarity	NPC208173
0.9177	High Similarity	NPC16082
0.9172	High Similarity	NPC115249
0.9172	High Similarity	NPC478224
0.9146	High Similarity	NPC328321
0.913	High Similarity	NPC117985
0.9125	High Similarity	NPC470339
0.9114	High Similarity	NPC281477
0.9062	High Similarity	NPC190020
0.9062	High Similarity	NPC77679
0.9062	High Similarity	NPC84935
0.9057	High Similarity	NPC472890
0.9057	High Similarity	NPC79998
0.9051	High Similarity	NPC184284
0.9051	High Similarity	NPC76041
0.9045	High Similarity	NPC472891
0.903	High Similarity	NPC473096
0.903	High Similarity	NPC473095
0.9018	High Similarity	NPC476822
0.9012	High Similarity	NPC317544
0.9012	High Similarity	NPC87431
0.9	High Similarity	NPC472050
0.9	High Similarity	NPC182693
0.9	High Similarity	NPC150227
0.897	High Similarity	NPC158761
0.897	High Similarity	NPC473094
0.8963	High Similarity	NPC472049
0.8963	High Similarity	NPC470457
0.8957	High Similarity	NPC48860
0.8951	High Similarity	NPC161947
0.8951	High Similarity	NPC155101
0.8951	High Similarity	NPC155302
0.8944	High Similarity	NPC478225
0.8944	High Similarity	NPC478226
0.8938	High Similarity	NPC199926
0.8938	High Similarity	NPC16286
0.8924	High Similarity	NPC96501
0.8902	High Similarity	NPC470459
0.8896	High Similarity	NPC201560
0.8896	High Similarity	NPC112418
0.8882	High Similarity	NPC227062
0.8882	High Similarity	NPC54928
0.8875	High Similarity	NPC144801
0.8875	High Similarity	NPC43872
0.8875	High Similarity	NPC238672
0.8875	High Similarity	NPC58382
0.8875	High Similarity	NPC116850
0.8875	High Similarity	NPC162351
0.8875	High Similarity	NPC155686
0.8875	High Similarity	NPC197188
0.8875	High Similarity	NPC291510
0.8869	High Similarity	NPC4390
0.8868	High Similarity	NPC91809
0.8868	High Similarity	NPC215921
0.8868	High Similarity	NPC70016
0.8861	High Similarity	NPC237440
0.8861	High Similarity	NPC77325
0.8861	High Similarity	NPC4423
0.8861	High Similarity	NPC270160
0.8855	High Similarity	NPC474024
0.8855	High Similarity	NPC470456
0.8854	High Similarity	NPC210320
0.8848	High Similarity	NPC475888
0.8841	High Similarity	NPC215612
0.8841	High Similarity	NPC211107
0.8841	High Similarity	NPC471745
0.8834	High Similarity	NPC24627
0.8834	High Similarity	NPC470326
0.8834	High Similarity	NPC471744
0.8827	High Similarity	NPC472438
0.8827	High Similarity	NPC235215
0.8827	High Similarity	NPC7973
0.8827	High Similarity	NPC78302
0.8827	High Similarity	NPC29841
0.882	High Similarity	NPC68727
0.882	High Similarity	NPC234485
0.882	High Similarity	NPC80534
0.882	High Similarity	NPC56786
0.882	High Similarity	NPC99381
0.8812	High Similarity	NPC113608
0.8812	High Similarity	NPC470340
0.8812	High Similarity	NPC123886
0.8812	High Similarity	NPC470337
0.8812	High Similarity	NPC470338
0.8812	High Similarity	NPC268992
0.8812	High Similarity	NPC51824
0.881	High Similarity	NPC175107
0.881	High Similarity	NPC153755
0.881	High Similarity	NPC190003
0.8805	High Similarity	NPC164762
0.8805	High Similarity	NPC103509
0.8802	High Similarity	NPC188079
0.8802	High Similarity	NPC476771
0.8802	High Similarity	NPC138927
0.8797	High Similarity	NPC215711
0.8797	High Similarity	NPC73411
0.8795	High Similarity	NPC13481
0.8795	High Similarity	NPC43319
0.8795	High Similarity	NPC207575
0.8795	High Similarity	NPC470462
0.8795	High Similarity	NPC477517
0.8788	High Similarity	NPC41301
0.8788	High Similarity	NPC472625
0.8788	High Similarity	NPC474240
0.8788	High Similarity	NPC186686
0.878	High Similarity	NPC474779
0.878	High Similarity	NPC471499
0.8773	High Similarity	NPC315157
0.8773	High Similarity	NPC115798
0.8773	High Similarity	NPC130894
0.8773	High Similarity	NPC7846
0.8773	High Similarity	NPC300943
0.8773	High Similarity	NPC191459
0.8773	High Similarity	NPC288669
0.8773	High Similarity	NPC280680
0.8773	High Similarity	NPC25495
0.8773	High Similarity	NPC4481
0.8773	High Similarity	NPC261004
0.8773	High Similarity	NPC19687
0.8773	High Similarity	NPC152166
0.8773	High Similarity	NPC18772
0.8773	High Similarity	NPC9609
0.8773	High Similarity	NPC176300
0.8773	High Similarity	NPC253634
0.8773	High Similarity	NPC22472
0.8773	High Similarity	NPC105242
0.8773	High Similarity	NPC204854
0.8773	High Similarity	NPC18607
0.8773	High Similarity	NPC143828
0.8772	High Similarity	NPC244903
0.8765	High Similarity	NPC472385
0.8765	High Similarity	NPC198324
0.8765	High Similarity	NPC474520
0.8765	High Similarity	NPC197751
0.8765	High Similarity	NPC55619
0.8765	High Similarity	NPC268161
0.8765	High Similarity	NPC100916
0.8765	High Similarity	NPC200388
0.8765	High Similarity	NPC265511
0.8765	High Similarity	NPC250922
0.8758	High Similarity	NPC179126
0.8758	High Similarity	NPC192189
0.8758	High Similarity	NPC127172
0.8758	High Similarity	NPC270620
0.8758	High Similarity	NPC78326
0.8758	High Similarity	NPC236223
0.8758	High Similarity	NPC471695
0.8757	High Similarity	NPC476374
0.875	High Similarity	NPC76376
0.875	High Similarity	NPC235260
0.875	High Similarity	NPC20505
0.875	High Similarity	NPC132990
0.875	High Similarity	NPC200773
0.875	High Similarity	NPC133953
0.875	High Similarity	NPC116864
0.875	High Similarity	NPC109827
0.875	High Similarity	NPC155763
0.875	High Similarity	NPC228662
0.875	High Similarity	NPC50403
0.875	High Similarity	NPC46882
0.875	High Similarity	NPC240768
0.875	High Similarity	NPC28274
0.875	High Similarity	NPC244776
0.875	High Similarity	NPC124470
0.8743	High Similarity	NPC117854
0.8743	High Similarity	NPC226304
0.8743	High Similarity	NPC218226
0.8743	High Similarity	NPC6588
0.8743	High Similarity	NPC325555
0.8743	High Similarity	NPC477154
0.8743	High Similarity	NPC265530
0.8742	High Similarity	NPC84142
0.8735	High Similarity	NPC471788
0.8735	High Similarity	NPC62261
0.8727	High Similarity	NPC474763
0.8727	High Similarity	NPC472964
0.8727	High Similarity	NPC191360
0.872	High Similarity	NPC246478
0.872	High Similarity	NPC287328
0.872	High Similarity	NPC243701
0.872	High Similarity	NPC470183
0.872	High Similarity	NPC282009
0.872	High Similarity	NPC472630
0.872	High Similarity	NPC36217
0.872	High Similarity	NPC130955

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC20237 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	870
0.2-0.3	1906
0.3-0.4	2562
0.4-0.5	1861
0.5-0.6	1033
0.6-0.7	438
0.7-0.8	129
0.8-0.85	34
0.85-0.9	9
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.882	High Similarity	NPD3817	Phase 2
0.8706	High Similarity	NPD4338	Clinical (unspecified phase)
0.8614	High Similarity	NPD6232	Discontinued
0.8571	High Similarity	NPD7473	Discontinued
0.8537	High Similarity	NPD3882	Suspended
0.8528	High Similarity	NPD2801	Approved
0.8512	High Similarity	NPD6166	Phase 2
0.8512	High Similarity	NPD6167	Clinical (unspecified phase)
0.8512	High Similarity	NPD6168	Clinical (unspecified phase)
0.848	Intermediate Similarity	NPD6797	Phase 2
0.8466	Intermediate Similarity	NPD1934	Approved
0.843	Intermediate Similarity	NPD7251	Discontinued
0.8415	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8412	Intermediate Similarity	NPD3818	Discontinued
0.8382	Intermediate Similarity	NPD7808	Phase 3
0.8373	Intermediate Similarity	NPD7075	Discontinued
0.8363	Intermediate Similarity	NPD7054	Approved
0.8354	Intermediate Similarity	NPD6801	Discontinued
0.8344	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD1512	Approved
0.8314	Intermediate Similarity	NPD7472	Approved
0.8313	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8261	Intermediate Similarity	NPD2534	Approved
0.8261	Intermediate Similarity	NPD2532	Approved
0.8261	Intermediate Similarity	NPD2533	Approved
0.8253	Intermediate Similarity	NPD5402	Approved
0.8232	Intermediate Similarity	NPD4380	Phase 2
0.8208	Intermediate Similarity	NPD7074	Phase 3
0.8199	Intermediate Similarity	NPD1511	Approved
0.8193	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8161	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.815	Intermediate Similarity	NPD5844	Phase 1
0.8111	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8107	Intermediate Similarity	NPD6234	Discontinued
0.8086	Intermediate Similarity	NPD6799	Approved
0.8084	Intermediate Similarity	NPD1465	Phase 2
0.8084	Intermediate Similarity	NPD7819	Suspended
0.8049	Intermediate Similarity	NPD5403	Approved
0.8046	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8037	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8024	Intermediate Similarity	NPD37	Approved
0.8012	Intermediate Similarity	NPD6599	Discontinued
0.8	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD4967	Phase 2
0.7988	Intermediate Similarity	NPD4966	Approved
0.7988	Intermediate Similarity	NPD4965	Approved
0.7963	Intermediate Similarity	NPD6190	Approved
0.7962	Intermediate Similarity	NPD230	Phase 1
0.7941	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7927	Intermediate Similarity	NPD5401	Approved
0.7907	Intermediate Similarity	NPD6959	Discontinued
0.7895	Intermediate Similarity	NPD919	Approved
0.7886	Intermediate Similarity	NPD7228	Approved
0.7849	Intermediate Similarity	NPD5494	Approved
0.7812	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.779	Intermediate Similarity	NPD8150	Discontinued
0.7784	Intermediate Similarity	NPD3751	Discontinued
0.7714	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7709	Intermediate Similarity	NPD6559	Discontinued
0.7702	Intermediate Similarity	NPD1510	Phase 2
0.7701	Intermediate Similarity	NPD1247	Approved
0.7692	Intermediate Similarity	NPD8434	Phase 2
0.7684	Intermediate Similarity	NPD7435	Discontinued
0.7683	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD3750	Approved
0.7657	Intermediate Similarity	NPD3787	Discontinued
0.7657	Intermediate Similarity	NPD5710	Approved
0.7657	Intermediate Similarity	NPD5711	Approved
0.7647	Intermediate Similarity	NPD7411	Suspended
0.7616	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7611	Intermediate Similarity	NPD7685	Pre-registration
0.7607	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7607	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7605	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD7199	Phase 2
0.7574	Intermediate Similarity	NPD1653	Approved
0.7561	Intermediate Similarity	NPD1549	Phase 2
0.7546	Intermediate Similarity	NPD2796	Approved
0.7529	Intermediate Similarity	NPD3226	Approved
0.7529	Intermediate Similarity	NPD3749	Approved
0.7526	Intermediate Similarity	NPD6778	Approved
0.7526	Intermediate Similarity	NPD6782	Approved
0.7526	Intermediate Similarity	NPD6776	Approved
0.7526	Intermediate Similarity	NPD6777	Approved
0.7526	Intermediate Similarity	NPD6779	Approved
0.7526	Intermediate Similarity	NPD6781	Approved
0.7526	Intermediate Similarity	NPD6780	Approved
0.7516	Intermediate Similarity	NPD447	Suspended
0.7515	Intermediate Similarity	NPD2800	Approved
0.7515	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD3926	Phase 2
0.7487	Intermediate Similarity	NPD8151	Discontinued
0.7472	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD4628	Phase 3
0.7469	Intermediate Similarity	NPD1607	Approved
0.7453	Intermediate Similarity	NPD943	Approved
0.7453	Intermediate Similarity	NPD1240	Approved
0.7449	Intermediate Similarity	NPD7874	Approved
0.7449	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD2935	Discontinued
0.7432	Intermediate Similarity	NPD8313	Approved
0.7432	Intermediate Similarity	NPD8312	Approved
0.7418	Intermediate Similarity	NPD7240	Approved
0.7378	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD3748	Approved
0.7375	Intermediate Similarity	NPD3027	Phase 3
0.7371	Intermediate Similarity	NPD7768	Phase 2
0.7368	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD6651	Approved
0.7337	Intermediate Similarity	NPD7390	Discontinued
0.7333	Intermediate Similarity	NPD1551	Phase 2
0.732	Intermediate Similarity	NPD7697	Approved
0.732	Intermediate Similarity	NPD7696	Phase 3
0.732	Intermediate Similarity	NPD7698	Approved
0.7314	Intermediate Similarity	NPD5353	Approved
0.731	Intermediate Similarity	NPD920	Approved
0.7294	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD2346	Discontinued
0.7282	Intermediate Similarity	NPD7870	Phase 2
0.7282	Intermediate Similarity	NPD7871	Phase 2
0.7282	Intermediate Similarity	NPD8319	Approved
0.7282	Intermediate Similarity	NPD8320	Phase 1
0.7263	Intermediate Similarity	NPD6535	Approved
0.7263	Intermediate Similarity	NPD6534	Approved
0.7261	Intermediate Similarity	NPD9269	Phase 2
0.7259	Intermediate Similarity	NPD7701	Phase 2
0.7254	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD9494	Approved
0.7239	Intermediate Similarity	NPD1613	Approved
0.7239	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD6100	Approved
0.7229	Intermediate Similarity	NPD6099	Approved
0.7222	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD1243	Approved
0.7193	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7191	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7182	Intermediate Similarity	NPD2403	Approved
0.7174	Intermediate Similarity	NPD5953	Discontinued
0.7171	Intermediate Similarity	NPD7907	Approved
0.715	Intermediate Similarity	NPD7700	Phase 2
0.715	Intermediate Similarity	NPD7801	Approved
0.715	Intermediate Similarity	NPD7783	Phase 2
0.715	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD7699	Phase 2
0.7134	Intermediate Similarity	NPD4060	Phase 1
0.7127	Intermediate Similarity	NPD5242	Approved
0.7113	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7112	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD8127	Discontinued
0.7101	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD6823	Phase 2
0.7087	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD4111	Phase 1
0.7073	Intermediate Similarity	NPD4665	Approved
0.7066	Intermediate Similarity	NPD7033	Discontinued
0.7066	Intermediate Similarity	NPD2799	Discontinued
0.7065	Intermediate Similarity	NPD7286	Phase 2
0.7059	Intermediate Similarity	NPD8166	Discontinued
0.7041	Intermediate Similarity	NPD2494	Approved
0.7041	Intermediate Similarity	NPD2493	Approved
0.7037	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD6798	Discontinued
0.7012	Intermediate Similarity	NPD2313	Discontinued
0.7006	Intermediate Similarity	NPD9268	Approved
0.7005	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1652	Phase 2
0.6995	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD1933	Approved
0.6988	Remote Similarity	NPD6355	Discontinued
0.6988	Remote Similarity	NPD5124	Phase 1
0.6982	Remote Similarity	NPD5762	Approved
0.6982	Remote Similarity	NPD5763	Approved
0.6982	Remote Similarity	NPD7266	Discontinued
0.6978	Remote Similarity	NPD7229	Phase 3
0.6977	Remote Similarity	NPD3300	Phase 2
0.697	Remote Similarity	NPD6233	Phase 2
0.697	Remote Similarity	NPD7680	Approved
0.6954	Remote Similarity	NPD3452	Approved
0.6954	Remote Similarity	NPD3450	Approved
0.6952	Remote Similarity	NPD8368	Discontinued
0.6949	Remote Similarity	NPD6385	Approved
0.6949	Remote Similarity	NPD6386	Approved
0.6935	Remote Similarity	NPD4583	Approved
0.6935	Remote Similarity	NPD4582	Approved
0.6932	Remote Similarity	NPD7458	Discontinued
0.6923	Remote Similarity	NPD5408	Approved
0.6923	Remote Similarity	NPD5404	Approved
0.6923	Remote Similarity	NPD5406	Approved
0.6923	Remote Similarity	NPD5405	Approved
0.6909	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD3764	Approved

Structure

CID20237 OpenBabel06191715342D 30 32 0 0 1 0 0 0 0 0999 V2000 4.3301 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 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 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 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 1.7321 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 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 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 2.5981 2.5000 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 -3.0000 1.7321 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 -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 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 -1.5000 -0.8660 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 -3.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -0.8660 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 -0.5000 -0.8660 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 1 0 0 0 16 24 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 25 1 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 26 2 0 0 0 0 21 27 2 0 0 0 0 21 30 1 0 0 0 0 22 3 1 6 0 0 0 22 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	51041530
ChEMBL	CHEMBL1689196
ZINC

Physicochemical Properties

Molecular Weight:	418.16
ALogP:	-1.005
MLogP:	3
XLogP:	1.525
# Rotatable Bonds:	13
Polar Surface Area:	122.52
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	30

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