NPASS Natural Product

Natural Product: NPC212257

Natural Product ID:	NPC212257
Common Name:	Caesalpinin C
IUPAC Name:	[(1S,3R,4aR,6aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3-yl] acetate
Synonyms:	Caesalpinin C
Molecular Formula:	C24H32O6
Standard InCHIKey:	MYVHVFGKOZGBLW-RAMHWAOYSA-N
Standard InCHI:	InChI=1S/C24H32O6/c1-13-16-7-9-24(27)22(4,5)20(29-14(2)25)12-21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10,16,18,20-21,27H,1,7,9,11-12H2,2-6H3/t16-,18-,20+,21-,23-,24+/m0/s1
Canonical SMILES:	CC(=O)O[C@H]1C[C@@H](OC(=O)C)C([C@]2([C@@]1(C)[C@H]1Cc3occc3C(=C)[C@@H]1CC2)O)(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Reference
NPO11853	Eucalyptus froggattii	Species	Myrtaceae	Eukaryota			UNPD*
NPO26402	Caesalpinia crista	Species	Fabaceae	Eukaryota		Indonesia	PMID[15921414]
NPO26402	Caesalpinia crista	Species	Fabaceae	Eukaryota	seed kernel		PMID[15921414]
NPO7886	Eria tomentosa	Species	Orchidaceae	Eukaryota			UNPD*
NPO13248	Pistacia mexicana	Species	Anacardiaceae	Eukaryota			UNPD*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	760	nM	15921414

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 NPC212257 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	222
0.1-0.2	1005
0.2-0.3	1778
0.3-0.4	3236
0.4-0.5	6440
0.5-0.6	6880
0.6-0.7	5495
0.7-0.8	5328
0.8-0.85	356
0.85-0.9	110
0.9-0.95	34
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
0.966	High Similarity	NPC41880
0.9595	High Similarity	NPC194499
0.9595	High Similarity	NPC195954
0.9595	High Similarity	NPC88007
0.9527	High Similarity	NPC104736
0.9467	High Similarity	NPC8389
0.9463	High Similarity	NPC304692
0.9456	High Similarity	NPC121615
0.9456	High Similarity	NPC294511
0.9452	High Similarity	NPC228842
0.9437	High Similarity	NPC263337
0.9404	High Similarity	NPC68848
0.9404	High Similarity	NPC79571
0.94	High Similarity	NPC474611
0.9379	High Similarity	NPC71821
0.9333	High Similarity	NPC81405
0.9333	High Similarity	NPC7059
0.9276	High Similarity	NPC18986
0.9276	High Similarity	NPC188649
0.9272	High Similarity	NPC140952
0.9252	High Similarity	NPC211625
0.9225	High Similarity	NPC202260
0.9221	High Similarity	NPC277618
0.9216	High Similarity	NPC285567
0.9216	High Similarity	NPC88841
0.9216	High Similarity	NPC283209
0.9216	High Similarity	NPC288602
0.9167	High Similarity	NPC121158
0.9145	High Similarity	NPC123153
0.9116	High Similarity	NPC255414
0.9116	High Similarity	NPC216755
0.9103	High Similarity	NPC296558
0.9097	High Similarity	NPC121995
0.9085	High Similarity	NPC287559
0.9085	High Similarity	NPC307401
0.9067	High Similarity	NPC246164
0.9038	High Similarity	NPC270312
0.9032	High Similarity	NPC56358
0.9007	High Similarity	NPC114880
0.8993	High Similarity	NPC125182
0.8993	High Similarity	NPC69647
0.8986	High Similarity	NPC471174
0.8986	High Similarity	NPC286038
0.8973	High Similarity	NPC243577
0.8926	High Similarity	NPC19747
0.8926	High Similarity	NPC66991
0.8919	High Similarity	NPC62799
0.8912	High Similarity	NPC251865
0.8897	High Similarity	NPC148374
0.8897	High Similarity	NPC67003
0.8882	High Similarity	NPC282445
0.8861	High Similarity	NPC291742
0.8854	High Similarity	NPC308156
0.8851	High Similarity	NPC5676
0.8846	High Similarity	NPC476035
0.8846	High Similarity	NPC14499
0.8846	High Similarity	NPC475039
0.8839	High Similarity	NPC472299
0.8831	High Similarity	NPC472772
0.8831	High Similarity	NPC249021
0.8824	High Similarity	NPC75310
0.8816	High Similarity	NPC469503
0.8805	High Similarity	NPC118086
0.8803	High Similarity	NPC293253
0.8758	High Similarity	NPC30222
0.8758	High Similarity	NPC178932
0.875	High Similarity	NPC46896
0.875	High Similarity	NPC475641
0.875	High Similarity	NPC475237
0.8742	High Similarity	NPC472654
0.8742	High Similarity	NPC255787
0.8701	High Similarity	NPC35000
0.8701	High Similarity	NPC469336
0.8693	High Similarity	NPC472672
0.8693	High Similarity	NPC48671
0.8693	High Similarity	NPC268905
0.8693	High Similarity	NPC475777
0.8684	High Similarity	NPC196864
0.8684	High Similarity	NPC476122
0.8684	High Similarity	NPC477404
0.8679	High Similarity	NPC41689
0.8679	High Similarity	NPC310572
0.8675	High Similarity	NPC93666
0.8671	High Similarity	NPC472664
0.8671	High Similarity	NPC61967
0.8671	High Similarity	NPC27541
0.8671	High Similarity	NPC126984
0.8671	High Similarity	NPC62692
0.8667	High Similarity	NPC233763
0.8662	High Similarity	NPC472771
0.8662	High Similarity	NPC471003
0.8662	High Similarity	NPC82851
0.8658	High Similarity	NPC84479
0.8654	High Similarity	NPC84349
0.8639	High Similarity	NPC56197
0.8636	High Similarity	NPC98206
0.8636	High Similarity	NPC237259
0.8636	High Similarity	NPC302054
0.8636	High Similarity	NPC34421
0.8636	High Similarity	NPC253201
0.8634	High Similarity	NPC294512
0.8627	High Similarity	NPC272590
0.8618	High Similarity	NPC195325
0.8616	High Similarity	NPC475779
0.8608	High Similarity	NPC134254
0.8608	High Similarity	NPC472773
0.8608	High Similarity	NPC39986
0.8608	High Similarity	NPC302369
0.86	High Similarity	NPC41182
0.8599	High Similarity	NPC335761
0.8591	High Similarity	NPC64568
0.8591	High Similarity	NPC205071
0.859	High Similarity	NPC299038
0.8581	High Similarity	NPC296807
0.8581	High Similarity	NPC155939
0.8581	High Similarity	NPC92979
0.8581	High Similarity	NPC264943
0.8581	High Similarity	NPC141538
0.8581	High Similarity	NPC25351
0.8571	High Similarity	NPC476201
0.8571	High Similarity	NPC75906
0.8571	High Similarity	NPC302392
0.8571	High Similarity	NPC88593
0.8562	High Similarity	NPC473753
0.8562	High Similarity	NPC473766
0.8562	High Similarity	NPC156189
0.8562	High Similarity	NPC159927
0.8562	High Similarity	NPC310043
0.8562	High Similarity	NPC469335
0.8562	High Similarity	NPC470997
0.8553	High Similarity	NPC276735
0.8552	High Similarity	NPC158525
0.8544	High Similarity	NPC200782
0.8544	High Similarity	NPC329938
0.8544	High Similarity	NPC5079
0.8544	High Similarity	NPC470792
0.8543	High Similarity	NPC97904
0.8535	High Similarity	NPC472823
0.8535	High Similarity	NPC475967
0.8533	High Similarity	NPC476944
0.8531	High Similarity	NPC89133
0.8526	High Similarity	NPC107646
0.8521	High Similarity	NPC198904
0.8516	High Similarity	NPC44606
0.8516	High Similarity	NPC10429
0.8516	High Similarity	NPC57998
0.8509	High Similarity	NPC160651
0.8506	High Similarity	NPC140133
0.85	High Similarity	NPC86800
0.8497	Intermediate Similarity	NPC471001
0.8497	Intermediate Similarity	NPC470791
0.8497	Intermediate Similarity	NPC234494
0.8497	Intermediate Similarity	NPC470790
0.8493	Intermediate Similarity	NPC214572
0.8491	Intermediate Similarity	NPC165218
0.8491	Intermediate Similarity	NPC224394
0.8491	Intermediate Similarity	NPC51568
0.8491	Intermediate Similarity	NPC477405
0.8491	Intermediate Similarity	NPC469338
0.8491	Intermediate Similarity	NPC663
0.8491	Intermediate Similarity	NPC292389
0.8491	Intermediate Similarity	NPC234660
0.8487	Intermediate Similarity	NPC470941
0.8487	Intermediate Similarity	NPC221809
0.8485	Intermediate Similarity	NPC11062
0.8481	Intermediate Similarity	NPC472653
0.8481	Intermediate Similarity	NPC25255
0.8477	Intermediate Similarity	NPC56731
0.8476	Intermediate Similarity	NPC56953
0.8476	Intermediate Similarity	NPC176413
0.8471	Intermediate Similarity	NPC472776
0.8471	Intermediate Similarity	NPC475066
0.8471	Intermediate Similarity	NPC472778
0.8471	Intermediate Similarity	NPC472777
0.8471	Intermediate Similarity	NPC167142
0.8471	Intermediate Similarity	NPC261597
0.8471	Intermediate Similarity	NPC214495
0.8471	Intermediate Similarity	NPC470119
0.8471	Intermediate Similarity	NPC470118
0.8462	Intermediate Similarity	NPC44675
0.8462	Intermediate Similarity	NPC469850
0.8462	Intermediate Similarity	NPC476262
0.8462	Intermediate Similarity	NPC214541
0.8457	Intermediate Similarity	NPC470995
0.8457	Intermediate Similarity	NPC472660
0.8452	Intermediate Similarity	NPC33938
0.8447	Intermediate Similarity	NPC472774
0.8447	Intermediate Similarity	NPC173516
0.8447	Intermediate Similarity	NPC472775
0.8447	Intermediate Similarity	NPC472282
0.8438	Intermediate Similarity	NPC476857
0.8438	Intermediate Similarity	NPC476858
0.8438	Intermediate Similarity	NPC469849
0.8438	Intermediate Similarity	NPC476856
0.8438	Intermediate Similarity	NPC276551
0.8438	Intermediate Similarity	NPC470940
0.8438	Intermediate Similarity	NPC261184
0.8438	Intermediate Similarity	NPC470182
0.8435	Intermediate Similarity	NPC4764
0.8428	Intermediate Similarity	NPC263432

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC212257 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	242
0.1-0.2	830
0.2-0.3	1389
0.3-0.4	2270
0.4-0.5	2274
0.5-0.6	1453
0.6-0.7	531
0.7-0.8	163
0.8-0.85	9
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8462	Intermediate Similarity	NPD5760	Phase 2
0.8462	Intermediate Similarity	NPD5761	Phase 2
0.8443	Intermediate Similarity	NPD8434	Phase 2
0.8158	Intermediate Similarity	NPD4628	Phase 3
0.8144	Intermediate Similarity	NPD6764	Approved
0.8144	Intermediate Similarity	NPD6765	Approved
0.8113	Intermediate Similarity	NPD7819	Suspended
0.8092	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD6273	Approved
0.7961	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7953	Intermediate Similarity	NPD6784	Approved
0.7953	Intermediate Similarity	NPD6785	Approved
0.7949	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7922	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7888	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7853	Intermediate Similarity	NPD3749	Approved
0.7812	Intermediate Similarity	NPD6599	Discontinued
0.7805	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD6100	Approved
0.7778	Intermediate Similarity	NPD6099	Approved
0.7764	Intermediate Similarity	NPD7411	Suspended
0.775	Intermediate Similarity	NPD7458	Discontinued
0.7744	Intermediate Similarity	NPD7075	Discontinued
0.7736	Intermediate Similarity	NPD920	Approved
0.773	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7707	Intermediate Similarity	NPD7236	Approved
0.7707	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD3750	Approved
0.7667	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7662	Intermediate Similarity	NPD2796	Approved
0.7647	Intermediate Similarity	NPD5844	Phase 1
0.764	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD3226	Approved
0.7616	Intermediate Similarity	NPD8032	Phase 2
0.7616	Intermediate Similarity	NPD6559	Discontinued
0.761	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7605	Intermediate Similarity	NPD8127	Discontinued
0.7603	Intermediate Similarity	NPD1608	Approved
0.7597	Intermediate Similarity	NPD3748	Approved
0.7597	Intermediate Similarity	NPD2799	Discontinued
0.758	Intermediate Similarity	NPD7003	Approved
0.7576	Intermediate Similarity	NPD7768	Phase 2
0.7564	Intermediate Similarity	NPD1549	Phase 2
0.755	Intermediate Similarity	NPD3764	Approved
0.7548	Intermediate Similarity	NPD1551	Phase 2
0.7547	Intermediate Similarity	NPD6799	Approved
0.7543	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD1243	Approved
0.75	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2532	Approved
0.75	Intermediate Similarity	NPD2534	Approved
0.75	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2346	Discontinued
0.75	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6801	Discontinued
0.75	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1471	Phase 3
0.75	Intermediate Similarity	NPD2533	Approved
0.7485	Intermediate Similarity	NPD919	Approved
0.7484	Intermediate Similarity	NPD7033	Discontinued
0.7471	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7469	Intermediate Similarity	NPD7239	Suspended
0.7456	Intermediate Similarity	NPD7229	Phase 3
0.7455	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD4140	Approved
0.744	Intermediate Similarity	NPD5494	Approved
0.7434	Intermediate Similarity	NPD3268	Approved
0.7427	Intermediate Similarity	NPD7473	Discontinued
0.7407	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD6355	Discontinued
0.7397	Intermediate Similarity	NPD17	Approved
0.7396	Intermediate Similarity	NPD6959	Discontinued
0.7389	Intermediate Similarity	NPD2344	Approved
0.7384	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD4308	Phase 3
0.7372	Intermediate Similarity	NPD1510	Phase 2
0.7365	Intermediate Similarity	NPD3972	Approved
0.7333	Intermediate Similarity	NPD2797	Approved
0.7329	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD2313	Discontinued
0.7306	Intermediate Similarity	NPD8404	Phase 2
0.7305	Intermediate Similarity	NPD3817	Phase 2
0.7305	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD6832	Phase 2
0.7296	Intermediate Similarity	NPD2800	Approved
0.7294	Intermediate Similarity	NPD7199	Phase 2
0.7289	Intermediate Similarity	NPD1934	Approved
0.7289	Intermediate Similarity	NPD37	Approved
0.7283	Intermediate Similarity	NPD7177	Discontinued
0.7279	Intermediate Similarity	NPD1778	Approved
0.7278	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD6002	Phase 3
0.7278	Intermediate Similarity	NPD6004	Phase 3
0.7278	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD6005	Phase 3
0.7273	Intermediate Similarity	NPD4380	Phase 2
0.7262	Intermediate Similarity	NPD4965	Approved
0.7262	Intermediate Similarity	NPD4967	Phase 2
0.7262	Intermediate Similarity	NPD3882	Suspended
0.7262	Intermediate Similarity	NPD4966	Approved
0.7255	Intermediate Similarity	NPD7095	Approved
0.7255	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD6232	Discontinued
0.725	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD4110	Phase 3
0.725	Intermediate Similarity	NPD8166	Discontinued
0.7244	Intermediate Similarity	NPD1607	Approved
0.7238	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD8313	Approved
0.7232	Intermediate Similarity	NPD8312	Approved
0.7226	Intermediate Similarity	NPD1240	Approved
0.7226	Intermediate Similarity	NPD4307	Phase 2
0.7219	Intermediate Similarity	NPD3266	Approved
0.7219	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD3267	Approved
0.7215	Intermediate Similarity	NPD2935	Discontinued
0.7209	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD6798	Discontinued
0.7205	Intermediate Similarity	NPD2309	Approved
0.7195	Intermediate Similarity	NPD5403	Approved
0.7184	Intermediate Similarity	NPD7799	Discontinued
0.7184	Intermediate Similarity	NPD3818	Discontinued
0.7178	Intermediate Similarity	NPD5401	Approved
0.7176	Intermediate Similarity	NPD6234	Discontinued
0.7171	Intermediate Similarity	NPD2798	Approved
0.717	Intermediate Similarity	NPD5762	Approved
0.717	Intermediate Similarity	NPD5763	Approved
0.7161	Intermediate Similarity	NPD6663	Approved
0.7152	Intermediate Similarity	NPD1283	Approved
0.7143	Intermediate Similarity	NPD9545	Approved
0.7128	Intermediate Similarity	NPD7497	Discontinued
0.7124	Intermediate Similarity	NPD5736	Approved
0.7101	Intermediate Similarity	NPD5402	Approved
0.7099	Intermediate Similarity	NPD3887	Approved
0.7097	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7093	Intermediate Similarity	NPD1247	Approved
0.7089	Intermediate Similarity	NPD7097	Phase 1
0.7086	Intermediate Similarity	NPD5327	Phase 3
0.707	Intermediate Similarity	NPD5735	Approved
0.707	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD5124	Phase 1
0.7069	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7069	Intermediate Similarity	NPD6166	Phase 2
0.7069	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD7057	Phase 3
0.7059	Intermediate Similarity	NPD7058	Phase 2
0.7059	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7052	Intermediate Similarity	NPD6808	Phase 2
0.7051	Intermediate Similarity	NPD6233	Phase 2
0.7047	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD2801	Approved
0.7041	Intermediate Similarity	NPD8455	Phase 2
0.7039	Intermediate Similarity	NPD1876	Approved
0.7037	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD6353	Approved
0.7025	Intermediate Similarity	NPD6651	Approved
0.7024	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD9717	Approved
0.7012	Intermediate Similarity	NPD1511	Approved
0.7011	Intermediate Similarity	NPD3926	Phase 2
0.7006	Intermediate Similarity	NPD7074	Phase 3
0.7006	Intermediate Similarity	NPD2979	Phase 3
0.7	Intermediate Similarity	NPD4477	Approved
0.7	Intermediate Similarity	NPD2438	Suspended
0.7	Intermediate Similarity	NPD4476	Approved
0.6994	Remote Similarity	NPD2354	Approved
0.6993	Remote Similarity	NPD1203	Approved
0.6989	Remote Similarity	NPD7228	Approved
0.6987	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD7577	Discontinued
0.698	Remote Similarity	NPD5585	Approved
0.6968	Remote Similarity	NPD4107	Approved
0.6968	Remote Similarity	NPD4908	Phase 1
0.6966	Remote Similarity	NPD5953	Discontinued
0.6964	Remote Similarity	NPD7028	Phase 2
0.6962	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD5711	Approved
0.6954	Remote Similarity	NPD1281	Approved
0.6954	Remote Similarity	NPD5710	Approved
0.6951	Remote Similarity	NPD7440	Discontinued
0.6949	Remote Similarity	NPD7054	Approved
0.6949	Remote Similarity	NPD7286	Phase 2
0.6941	Remote Similarity	NPD1465	Phase 2
0.694	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.694	Remote Similarity	NPD4287	Approved
0.6928	Remote Similarity	NPD1512	Approved
0.6928	Remote Similarity	NPD3225	Approved
0.6927	Remote Similarity	NPD7685	Pre-registration
0.6923	Remote Similarity	NPD8150	Discontinued
0.6923	Remote Similarity	NPD7008	Discontinued
0.6919	Remote Similarity	NPD6971	Discontinued
0.6918	Remote Similarity	NPD1241	Discontinued

Structure

CID212257 OpenBabel06191716002D 30 33 0 0 1 0 0 0 0 0999 V2000 2.5981 2.5000 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 0.8660 -3.5000 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 1.7321 -1.0000 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 4.4152 1.3090 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 5.0029 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 -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 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 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 1.7321 -0.0000 0.0000 C 0 0 1 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 -0.8660 -1.5000 0.0000 C 0 0 2 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 -0.8660 -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 2 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 -3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -0.3090 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 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 24 1 0 0 0 0 10 28 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 25 2 0 0 0 0 14 29 1 0 0 0 0 15 26 2 0 0 0 0 15 30 1 0 0 0 0 16 7 1 1 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 23 1 6 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 29 1 1 0 0 0 21 23 1 1 0 0 0 21 30 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 6 0 0 0 24 27 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	11165955
ChEMBL	CHEMBL465802
ZINC

Physicochemical Properties

Molecular Weight:	416.22
ALogP:	0.7528
MLogP:	3.44
XLogP:	3.704
# Rotatable Bonds:	10
Polar Surface Area:	85.97
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	30

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