NPASS Natural Product

Natural Product: NPC140952

Natural Product ID:	NPC140952
Common Name:	Norcaesalpinin E
IUPAC Name:	[(1S,4aR,6S,6aS,11aS,11bS)-4a,6-dihydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
Synonyms:	17-Norbonducellpin C
Molecular Formula:	C21H28O6
Standard InCHIKey:	IBALQPBIWZLHPR-SJEMMDPOSA-N
Standard InCHI:	InChI=1S/C21H28O6/c1-11(22)27-16-5-7-19(2,3)21(25)10-14(23)17-13(20(16,21)4)9-15-12(18(17)24)6-8-26-15/h6,8,13-14,16-17,23,25H,5,7,9-10H2,1-4H3/t13-,14-,16-,17-,20-,21+/m0/s1
Canonical SMILES:	CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3C(=O)[C@@H]1[C@H](C2)O)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	Collection Time	Reference
NPO26402	Caesalpinia crista	Species	Fabaceae	Eukaryota		Indonesia		PMID[15921414]
NPO26402	Caesalpinia crista	Species	Fabaceae	Eukaryota	seed kernel			PMID[15921414]

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	=	90	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 NPC140952 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	253
0.1-0.2	1077
0.2-0.3	2006
0.3-0.4	3841
0.4-0.5	7284
0.5-0.6	6197
0.6-0.7	5201
0.7-0.8	4619
0.8-0.85	302
0.85-0.9	87
0.9-0.95	20
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9933	High Similarity	NPC81405
0.961	High Similarity	NPC56358
0.9487	High Similarity	NPC270312
0.9481	High Similarity	NPC18986
0.9423	High Similarity	NPC121995
0.9412	High Similarity	NPC304692
0.9346	High Similarity	NPC104736
0.9346	High Similarity	NPC41880
0.929	High Similarity	NPC287559
0.9272	High Similarity	NPC212257
0.9262	High Similarity	NPC233763
0.9236	High Similarity	NPC472664
0.9226	High Similarity	NPC474611
0.9172	High Similarity	NPC283209
0.9108	High Similarity	NPC188649
0.9108	High Similarity	NPC68848
0.9079	High Similarity	NPC211625
0.9051	High Similarity	NPC288602
0.9051	High Similarity	NPC88841
0.9051	High Similarity	NPC285567
0.9038	High Similarity	NPC194499
0.9032	High Similarity	NPC75310
0.8968	High Similarity	NPC114880
0.8963	High Similarity	NPC472665
0.8917	High Similarity	NPC195954
0.8917	High Similarity	NPC88007
0.8917	High Similarity	NPC472772
0.8903	High Similarity	NPC121615
0.8903	High Similarity	NPC294511
0.8903	High Similarity	NPC475777
0.8896	High Similarity	NPC228842
0.8882	High Similarity	NPC62799
0.8868	High Similarity	NPC79571
0.8867	High Similarity	NPC263337
0.8846	High Similarity	NPC178932
0.8827	High Similarity	NPC296558
0.8805	High Similarity	NPC8389
0.879	High Similarity	NPC179170
0.879	High Similarity	NPC469336
0.8782	High Similarity	NPC75906
0.8766	High Similarity	NPC19747
0.875	High Similarity	NPC472771
0.8742	High Similarity	NPC123153
0.872	High Similarity	NPC294512
0.8704	High Similarity	NPC475779
0.8701	High Similarity	NPC224418
0.8701	High Similarity	NPC71821
0.8696	High Similarity	NPC472773
0.8688	High Similarity	NPC472299
0.8684	High Similarity	NPC243577
0.8679	High Similarity	NPC7059
0.8671	High Similarity	NPC88958
0.8671	High Similarity	NPC472786
0.8667	High Similarity	NPC202260
0.8662	High Similarity	NPC469503
0.8662	High Similarity	NPC145830
0.8654	High Similarity	NPC477404
0.8654	High Similarity	NPC196864
0.8642	High Similarity	NPC276735
0.8634	High Similarity	NPC263432
0.8609	High Similarity	NPC148374
0.8608	High Similarity	NPC282445
0.8606	High Similarity	NPC475641
0.8606	High Similarity	NPC475237
0.8599	High Similarity	NPC144010
0.859	High Similarity	NPC472654
0.859	High Similarity	NPC195325
0.8589	High Similarity	NPC277618
0.8589	High Similarity	NPC86800
0.8581	High Similarity	NPC216755
0.8581	High Similarity	NPC286038
0.858	High Similarity	NPC477405
0.858	High Similarity	NPC224394
0.858	High Similarity	NPC663
0.8563	High Similarity	NPC56953
0.8563	High Similarity	NPC176413
0.8562	High Similarity	NPC103134
0.8562	High Similarity	NPC64568
0.8562	High Similarity	NPC249021
0.8562	High Similarity	NPC221992
0.8553	High Similarity	NPC264943
0.8553	High Similarity	NPC35000
0.8545	High Similarity	NPC44602
0.8544	High Similarity	NPC246164
0.8537	High Similarity	NPC472775
0.8537	High Similarity	NPC472784
0.8537	High Similarity	NPC136641
0.8537	High Similarity	NPC472282
0.8537	High Similarity	NPC472774
0.8537	High Similarity	NPC473753
0.8537	High Similarity	NPC473766
0.8535	High Similarity	NPC159927
0.8535	High Similarity	NPC469335
0.8533	High Similarity	NPC307401
0.8528	High Similarity	NPC476858
0.8528	High Similarity	NPC476857
0.8528	High Similarity	NPC476856
0.8528	High Similarity	NPC276551
0.8526	High Similarity	NPC66991
0.8519	High Similarity	NPC69028
0.8519	High Similarity	NPC329938
0.8516	High Similarity	NPC97904
0.8509	High Similarity	NPC473368
0.8509	High Similarity	NPC299094
0.8509	High Similarity	NPC10051
0.8509	High Similarity	NPC475967
0.8506	High Similarity	NPC251865
0.8506	High Similarity	NPC84479
0.8506	High Similarity	NPC476944
0.8497	Intermediate Similarity	NPC121158
0.8497	Intermediate Similarity	NPC52412
0.8491	Intermediate Similarity	NPC30222
0.8491	Intermediate Similarity	NPC57998
0.8487	Intermediate Similarity	NPC18904
0.8485	Intermediate Similarity	NPC160651
0.8485	Intermediate Similarity	NPC471397
0.8485	Intermediate Similarity	NPC255787
0.8481	Intermediate Similarity	NPC272590
0.8476	Intermediate Similarity	NPC23387
0.8476	Intermediate Similarity	NPC470875
0.8476	Intermediate Similarity	NPC100849
0.8476	Intermediate Similarity	NPC308156
0.8471	Intermediate Similarity	NPC69647
0.8471	Intermediate Similarity	NPC125182
0.8467	Intermediate Similarity	NPC46896
0.8466	Intermediate Similarity	NPC134254
0.8466	Intermediate Similarity	NPC39986
0.8466	Intermediate Similarity	NPC292389
0.8466	Intermediate Similarity	NPC419
0.8466	Intermediate Similarity	NPC469338
0.8466	Intermediate Similarity	NPC302369
0.8462	Intermediate Similarity	NPC471174
0.8462	Intermediate Similarity	NPC255414
0.8457	Intermediate Similarity	NPC25255
0.8457	Intermediate Similarity	NPC335761
0.8457	Intermediate Similarity	NPC477402
0.8452	Intermediate Similarity	NPC167340
0.8452	Intermediate Similarity	NPC41182
0.8447	Intermediate Similarity	NPC299038
0.8447	Intermediate Similarity	NPC167142
0.8442	Intermediate Similarity	NPC267632
0.8442	Intermediate Similarity	NPC205071
0.8438	Intermediate Similarity	NPC92979
0.8438	Intermediate Similarity	NPC25351
0.8438	Intermediate Similarity	NPC469850
0.8424	Intermediate Similarity	NPC476850
0.8424	Intermediate Similarity	NPC476861
0.8424	Intermediate Similarity	NPC173516
0.8424	Intermediate Similarity	NPC476853
0.8418	Intermediate Similarity	NPC476122
0.8415	Intermediate Similarity	NPC476860
0.8415	Intermediate Similarity	NPC469849
0.8415	Intermediate Similarity	NPC470940
0.8415	Intermediate Similarity	NPC123088
0.8411	Intermediate Similarity	NPC42400
0.8405	Intermediate Similarity	NPC470939
0.8405	Intermediate Similarity	NPC193798
0.8405	Intermediate Similarity	NPC82851
0.8405	Intermediate Similarity	NPC5079
0.8405	Intermediate Similarity	NPC200782
0.8405	Intermediate Similarity	NPC472767
0.8395	Intermediate Similarity	NPC477403
0.8395	Intermediate Similarity	NPC472823
0.8375	Intermediate Similarity	NPC10429
0.8375	Intermediate Similarity	NPC44606
0.8373	Intermediate Similarity	NPC291742
0.8373	Intermediate Similarity	NPC125465
0.8366	Intermediate Similarity	NPC67003
0.8354	Intermediate Similarity	NPC476197
0.8354	Intermediate Similarity	NPC472783
0.8354	Intermediate Similarity	NPC234660
0.8354	Intermediate Similarity	NPC14499
0.8354	Intermediate Similarity	NPC51568
0.8354	Intermediate Similarity	NPC476035
0.8354	Intermediate Similarity	NPC475039
0.8354	Intermediate Similarity	NPC472780
0.8353	Intermediate Similarity	NPC472661
0.8353	Intermediate Similarity	NPC295914
0.8344	Intermediate Similarity	NPC333139
0.8344	Intermediate Similarity	NPC250228
0.8344	Intermediate Similarity	NPC281398
0.8344	Intermediate Similarity	NPC221809
0.8333	Intermediate Similarity	NPC5676
0.8333	Intermediate Similarity	NPC185456
0.8333	Intermediate Similarity	NPC472778
0.8333	Intermediate Similarity	NPC472777
0.8333	Intermediate Similarity	NPC261597
0.8333	Intermediate Similarity	NPC472776
0.8324	Intermediate Similarity	NPC472662
0.8324	Intermediate Similarity	NPC472663
0.8323	Intermediate Similarity	NPC42458
0.8323	Intermediate Similarity	NPC302392
0.8323	Intermediate Similarity	NPC44675
0.8323	Intermediate Similarity	NPC470995
0.8323	Intermediate Similarity	NPC472660
0.8323	Intermediate Similarity	NPC214541
0.8323	Intermediate Similarity	NPC472785
0.8323	Intermediate Similarity	NPC158261
0.8323	Intermediate Similarity	NPC118086
0.8313	Intermediate Similarity	NPC476201

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC140952 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	263
0.1-0.2	868
0.2-0.3	1611
0.3-0.4	2477
0.4-0.5	2207
0.5-0.6	1194
0.6-0.7	423
0.7-0.8	114
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8529	High Similarity	NPD8434	Phase 2
0.8344	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD5760	Phase 2
0.8323	Intermediate Similarity	NPD5761	Phase 2
0.7963	Intermediate Similarity	NPD3226	Approved
0.7949	Intermediate Similarity	NPD1471	Phase 3
0.7919	Intermediate Similarity	NPD6764	Approved
0.7919	Intermediate Similarity	NPD6765	Approved
0.7879	Intermediate Similarity	NPD7819	Suspended
0.7866	Intermediate Similarity	NPD7411	Suspended
0.7848	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7844	Intermediate Similarity	NPD3749	Approved
0.784	Intermediate Similarity	NPD920	Approved
0.7799	Intermediate Similarity	NPD4628	Phase 3
0.774	Intermediate Similarity	NPD6785	Approved
0.774	Intermediate Similarity	NPD6784	Approved
0.7725	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD6599	Discontinued
0.7688	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7669	Intermediate Similarity	NPD6273	Approved
0.7665	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7614	Intermediate Similarity	NPD6559	Discontinued
0.761	Intermediate Similarity	NPD2344	Approved
0.7607	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7607	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7605	Intermediate Similarity	NPD6801	Discontinued
0.7595	Intermediate Similarity	NPD2799	Discontinued
0.7593	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7572	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD2796	Approved
0.7529	Intermediate Similarity	NPD7075	Discontinued
0.7516	Intermediate Similarity	NPD2800	Approved
0.75	Intermediate Similarity	NPD2534	Approved
0.75	Intermediate Similarity	NPD2532	Approved
0.75	Intermediate Similarity	NPD2346	Discontinued
0.75	Intermediate Similarity	NPD2533	Approved
0.7457	Intermediate Similarity	NPD6808	Phase 2
0.7453	Intermediate Similarity	NPD1549	Phase 2
0.7442	Intermediate Similarity	NPD5494	Approved
0.7439	Intermediate Similarity	NPD6799	Approved
0.7438	Intermediate Similarity	NPD1551	Phase 2
0.7429	Intermediate Similarity	NPD7473	Discontinued
0.7423	Intermediate Similarity	NPD2309	Approved
0.7407	Intermediate Similarity	NPD1243	Approved
0.7399	Intermediate Similarity	NPD6959	Discontinued
0.7394	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7384	Intermediate Similarity	NPD919	Approved
0.7375	Intermediate Similarity	NPD7033	Discontinued
0.7368	Intermediate Similarity	NPD7768	Phase 2
0.7362	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7356	Intermediate Similarity	NPD6232	Discontinued
0.7353	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7345	Intermediate Similarity	NPD5844	Phase 1
0.7337	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD2313	Discontinued
0.7321	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD8404	Phase 2
0.7299	Intermediate Similarity	NPD1247	Approved
0.7288	Intermediate Similarity	NPD3818	Discontinued
0.7278	Intermediate Similarity	NPD4380	Phase 2
0.7273	Intermediate Similarity	NPD7236	Approved
0.7267	Intermediate Similarity	NPD1510	Phase 2
0.7267	Intermediate Similarity	NPD3882	Suspended
0.7256	Intermediate Similarity	NPD3750	Approved
0.7256	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7238	Intermediate Similarity	NPD8313	Approved
0.7238	Intermediate Similarity	NPD8312	Approved
0.7225	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD6100	Approved
0.7222	Intermediate Similarity	NPD6099	Approved
0.7219	Intermediate Similarity	NPD7458	Discontinued
0.7216	Intermediate Similarity	NPD3926	Phase 2
0.7215	Intermediate Similarity	NPD3268	Approved
0.7215	Intermediate Similarity	NPD3764	Approved
0.7209	Intermediate Similarity	NPD3817	Phase 2
0.7209	Intermediate Similarity	NPD5402	Approved
0.7202	Intermediate Similarity	NPD5403	Approved
0.72	Intermediate Similarity	NPD8127	Discontinued
0.7193	Intermediate Similarity	NPD1934	Approved
0.7186	Intermediate Similarity	NPD5401	Approved
0.7168	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD3748	Approved
0.7158	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD7003	Approved
0.7143	Intermediate Similarity	NPD1608	Approved
0.7143	Intermediate Similarity	NPD1607	Approved
0.7125	Intermediate Similarity	NPD1240	Approved
0.7125	Intermediate Similarity	NPD4140	Approved
0.7117	Intermediate Similarity	NPD2935	Discontinued
0.7107	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7093	Intermediate Similarity	NPD37	Approved
0.7089	Intermediate Similarity	NPD6832	Phase 2
0.7079	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD6166	Phase 2
0.7079	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7072	Intermediate Similarity	NPD5953	Discontinued
0.707	Intermediate Similarity	NPD2798	Approved
0.7069	Intermediate Similarity	NPD4965	Approved
0.7069	Intermediate Similarity	NPD4966	Approved
0.7069	Intermediate Similarity	NPD4967	Phase 2
0.7063	Intermediate Similarity	NPD8032	Phase 2
0.7062	Intermediate Similarity	NPD7229	Phase 3
0.7059	Intermediate Similarity	NPD7239	Suspended
0.7052	Intermediate Similarity	NPD2801	Approved
0.7037	Intermediate Similarity	NPD6651	Approved
0.7032	Intermediate Similarity	NPD3972	Approved
0.7006	Intermediate Similarity	NPD3266	Approved
0.7006	Intermediate Similarity	NPD7199	Phase 2
0.7006	Intermediate Similarity	NPD3267	Approved
0.7	Intermediate Similarity	NPD3751	Discontinued
0.7	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7799	Discontinued
0.6995	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD6280	Approved
0.6994	Remote Similarity	NPD6279	Approved
0.697	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6004	Phase 3
0.697	Remote Similarity	NPD6005	Phase 3
0.697	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6002	Phase 3
0.6968	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD5710	Approved
0.6966	Remote Similarity	NPD5711	Approved
0.6961	Remote Similarity	NPD7286	Phase 2
0.6961	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD7435	Discontinued
0.6952	Remote Similarity	NPD4287	Approved
0.6951	Remote Similarity	NPD4308	Phase 3
0.6951	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD17	Approved
0.6935	Remote Similarity	NPD8150	Discontinued
0.6923	Remote Similarity	NPD1511	Approved
0.6923	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7074	Phase 3
0.6923	Remote Similarity	NPD9717	Approved
0.6914	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD2296	Approved
0.6906	Remote Similarity	NPD7177	Discontinued
0.6902	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD1203	Approved
0.6899	Remote Similarity	NPD1470	Approved
0.6899	Remote Similarity	NPD2797	Approved
0.6893	Remote Similarity	NPD6234	Discontinued
0.6891	Remote Similarity	NPD6779	Approved
0.6891	Remote Similarity	NPD6781	Approved
0.6891	Remote Similarity	NPD6782	Approved
0.6891	Remote Similarity	NPD6780	Approved
0.6891	Remote Similarity	NPD6778	Approved
0.6891	Remote Similarity	NPD6776	Approved
0.6891	Remote Similarity	NPD6777	Approved
0.6885	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD3787	Discontinued
0.6871	Remote Similarity	NPD6355	Discontinued
0.6871	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6868	Remote Similarity	NPD7054	Approved
0.6862	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD4110	Phase 3
0.6842	Remote Similarity	NPD1512	Approved
0.6839	Remote Similarity	NPD1778	Approved
0.6839	Remote Similarity	NPD8285	Discontinued
0.6839	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD1876	Approved
0.6833	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD7472	Approved
0.6828	Remote Similarity	NPD8407	Phase 2
0.681	Remote Similarity	NPD4307	Phase 2
0.6796	Remote Similarity	NPD2403	Approved
0.6793	Remote Similarity	NPD6797	Phase 2
0.679	Remote Similarity	NPD411	Approved
0.679	Remote Similarity	NPD6798	Discontinued
0.6788	Remote Similarity	NPD7097	Phase 1
0.6786	Remote Similarity	NPD7696	Phase 3
0.6786	Remote Similarity	NPD7698	Approved
0.6786	Remote Similarity	NPD7697	Approved
0.678	Remote Similarity	NPD7057	Phase 3
0.678	Remote Similarity	NPD7058	Phase 2
0.6768	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD5124	Phase 1
0.6768	Remote Similarity	NPD447	Suspended
0.6766	Remote Similarity	NPD5762	Approved
0.6766	Remote Similarity	NPD5763	Approved
0.6761	Remote Similarity	NPD1465	Phase 2
0.6757	Remote Similarity	NPD7251	Discontinued
0.6757	Remote Similarity	NPD8368	Discontinued
0.6751	Remote Similarity	NPD7871	Phase 2
0.6751	Remote Similarity	NPD7870	Phase 2
0.675	Remote Similarity	NPD7874	Approved
0.675	Remote Similarity	NPD5647	Approved
0.675	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.675	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD8166	Discontinued
0.6743	Remote Similarity	NPD5889	Approved

Structure

CID140952 OpenBabel06191715502D 27 30 0 0 1 0 0 0 0 0999 V2000 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 0.0000 -2.0000 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 -0.8660 -1.5000 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 1.0000 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 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 0.8660 1.5000 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 1 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 2.5981 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 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 2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 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 -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 11 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 19 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 22 2 0 0 0 0 11 27 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 6 0 0 0 14 17 1 0 0 0 0 14 23 1 6 0 0 0 15 26 1 0 0 0 0 16 20 1 1 0 0 0 16 27 1 0 0 0 0 17 18 1 1 0 0 0 18 24 2 0 0 0 0 19 21 1 0 0 0 0 20 21 1 6 0 0 0 21 25 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	11773291
ChEMBL	CHEMBL464574
ZINC

Physicochemical Properties

Molecular Weight:	376.19
ALogP:	-0.7056
MLogP:	3.11
XLogP:	1.723
# Rotatable Bonds:	8
Polar Surface Area:	96.97
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	27

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