NPASS Natural Product

Natural Product: NPC469439

Natural Product ID:	NPC469439
Common Name:	Cassiarin D
IUPAC Name:
Synonyms:	Cassiarin D
Molecular Formula:	C26H23NO6
Standard InCHIKey:	HZJJDGVISZWXLO-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C26H23NO6/c1-13-4-15-6-18(30)9-23-24(15)20(27-13)12-26(3,33-23)11-19-10-21(31)25-16(5-14(2)28)7-17(29)8-22(25)32-19/h4,6-10,29-30H,5,11-12H2,1-3H3
Canonical SMILES:	CC(=O)Cc1cc(O)cc2c1c(=O)cc(o2)CC1(C)Oc2cc(O)cc3c2c(C1)nc(c3)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
NPO31100	Cassia siamea	Species	Fabaceae	Eukaryota	Flowers			PMID[19754128]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3600	nM	21548582
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	100000	nM	17923492

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 NPC469439 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	382
0.1-0.2	1594
0.2-0.3	5700
0.3-0.4	6691
0.4-0.5	4374
0.5-0.6	7316
0.6-0.7	4655
0.7-0.8	168
0.8-0.85	8
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.875	High Similarity	NPC469440
0.8462	Intermediate Similarity	NPC61350
0.8384	Intermediate Similarity	NPC469390
0.8363	Intermediate Similarity	NPC302807
0.8241	Intermediate Similarity	NPC473449
0.8089	Intermediate Similarity	NPC119134
0.8077	Intermediate Similarity	NPC137929
0.8077	Intermediate Similarity	NPC164374
0.8026	Intermediate Similarity	NPC107123
0.798	Intermediate Similarity	NPC280964
0.798	Intermediate Similarity	NPC141915
0.798	Intermediate Similarity	NPC114335
0.7973	Intermediate Similarity	NPC289905
0.7973	Intermediate Similarity	NPC316065
0.786	Intermediate Similarity	NPC15406
0.785	Intermediate Similarity	NPC220337
0.783	Intermediate Similarity	NPC472589
0.7821	Intermediate Similarity	NPC472588
0.781	Intermediate Similarity	NPC15987
0.774	Intermediate Similarity	NPC224928
0.7725	Intermediate Similarity	NPC288759
0.7717	Intermediate Similarity	NPC473822
0.7709	Intermediate Similarity	NPC90875
0.7699	Intermediate Similarity	NPC233334
0.7692	Intermediate Similarity	NPC134637
0.7668	Intermediate Similarity	NPC97746
0.766	Intermediate Similarity	NPC183537
0.7655	Intermediate Similarity	NPC201508
0.7653	Intermediate Similarity	NPC313112
0.7653	Intermediate Similarity	NPC301292
0.765	Intermediate Similarity	NPC305542
0.7642	Intermediate Similarity	NPC6786
0.7615	Intermediate Similarity	NPC129897
0.7615	Intermediate Similarity	NPC30749
0.7604	Intermediate Similarity	NPC218303
0.7585	Intermediate Similarity	NPC77878
0.7585	Intermediate Similarity	NPC67401
0.758	Intermediate Similarity	NPC176113
0.7554	Intermediate Similarity	NPC188400
0.7546	Intermediate Similarity	NPC470931
0.7543	Intermediate Similarity	NPC49672
0.7536	Intermediate Similarity	NPC234933
0.7534	Intermediate Similarity	NPC236668
0.7533	Intermediate Similarity	NPC24019
0.7523	Intermediate Similarity	NPC317572
0.7511	Intermediate Similarity	NPC96584
0.7511	Intermediate Similarity	NPC255800
0.75	Intermediate Similarity	NPC241263
0.75	Intermediate Similarity	NPC198160
0.75	Intermediate Similarity	NPC146976
0.7489	Intermediate Similarity	NPC116178
0.7468	Intermediate Similarity	NPC210296
0.7464	Intermediate Similarity	NPC114039
0.7464	Intermediate Similarity	NPC206109
0.7457	Intermediate Similarity	NPC166722
0.7455	Intermediate Similarity	NPC198503
0.7455	Intermediate Similarity	NPC321166
0.7455	Intermediate Similarity	NPC217903
0.7447	Intermediate Similarity	NPC124313
0.7444	Intermediate Similarity	NPC298436
0.744	Intermediate Similarity	NPC66083
0.7436	Intermediate Similarity	NPC84164
0.7436	Intermediate Similarity	NPC207283
0.7426	Intermediate Similarity	NPC288943
0.7418	Intermediate Similarity	NPC280714
0.7412	Intermediate Similarity	NPC476994
0.7412	Intermediate Similarity	NPC476997
0.7411	Intermediate Similarity	NPC150239
0.7411	Intermediate Similarity	NPC174760
0.7397	Intermediate Similarity	NPC470020
0.7386	Intermediate Similarity	NPC318068
0.738	Intermediate Similarity	NPC476998
0.738	Intermediate Similarity	NPC476996
0.7379	Intermediate Similarity	NPC62069
0.7366	Intermediate Similarity	NPC327005
0.7345	Intermediate Similarity	NPC210434
0.7345	Intermediate Similarity	NPC122463
0.7344	Intermediate Similarity	NPC478045
0.7339	Intermediate Similarity	NPC476995
0.7339	Intermediate Similarity	NPC212123
0.7321	Intermediate Similarity	NPC247803
0.7317	Intermediate Similarity	NPC88923
0.7317	Intermediate Similarity	NPC100734
0.7317	Intermediate Similarity	NPC315634
0.7313	Intermediate Similarity	NPC94842
0.7311	Intermediate Similarity	NPC1608
0.7306	Intermediate Similarity	NPC209981
0.7304	Intermediate Similarity	NPC283152
0.7296	Intermediate Similarity	NPC108342
0.7295	Intermediate Similarity	NPC191489
0.7285	Intermediate Similarity	NPC295479
0.7285	Intermediate Similarity	NPC220241
0.7277	Intermediate Similarity	NPC473053
0.7277	Intermediate Similarity	NPC169402
0.7273	Intermediate Similarity	NPC217176
0.7265	Intermediate Similarity	NPC16066
0.7265	Intermediate Similarity	NPC182907
0.7265	Intermediate Similarity	NPC189903
0.7257	Intermediate Similarity	NPC174049
0.7252	Intermediate Similarity	NPC202605
0.7252	Intermediate Similarity	NPC112206
0.7252	Intermediate Similarity	NPC48353
0.724	Intermediate Similarity	NPC474366
0.724	Intermediate Similarity	NPC269367
0.7237	Intermediate Similarity	NPC322482
0.7235	Intermediate Similarity	NPC475085
0.7235	Intermediate Similarity	NPC291535
0.7235	Intermediate Similarity	NPC475112
0.7232	Intermediate Similarity	NPC3207
0.7229	Intermediate Similarity	NPC469792
0.7225	Intermediate Similarity	NPC280799
0.7225	Intermediate Similarity	NPC329830
0.7222	Intermediate Similarity	NPC11017
0.7222	Intermediate Similarity	NPC473187
0.7217	Intermediate Similarity	NPC13249
0.7203	Intermediate Similarity	NPC41501
0.72	Intermediate Similarity	NPC101312
0.7195	Intermediate Similarity	NPC215837
0.7194	Intermediate Similarity	NPC473978
0.7188	Intermediate Similarity	NPC116238
0.7183	Intermediate Similarity	NPC79293
0.7183	Intermediate Similarity	NPC279401
0.7182	Intermediate Similarity	NPC193238
0.7178	Intermediate Similarity	NPC203373
0.7174	Intermediate Similarity	NPC200888
0.717	Intermediate Similarity	NPC1820
0.7162	Intermediate Similarity	NPC205372
0.7154	Intermediate Similarity	NPC89549
0.7149	Intermediate Similarity	NPC253314
0.7143	Intermediate Similarity	NPC474594
0.7143	Intermediate Similarity	NPC140296
0.7137	Intermediate Similarity	NPC329631
0.7137	Intermediate Similarity	NPC22481
0.7136	Intermediate Similarity	NPC56170
0.7129	Intermediate Similarity	NPC320394
0.7125	Intermediate Similarity	NPC58209
0.7124	Intermediate Similarity	NPC476999
0.7114	Intermediate Similarity	NPC284685
0.7113	Intermediate Similarity	NPC160100
0.7112	Intermediate Similarity	NPC246381
0.7098	Intermediate Similarity	NPC308137
0.7098	Intermediate Similarity	NPC264176
0.7098	Intermediate Similarity	NPC310211
0.7097	Intermediate Similarity	NPC230683
0.7093	Intermediate Similarity	NPC46561
0.7093	Intermediate Similarity	NPC182853
0.7093	Intermediate Similarity	NPC134702
0.7091	Intermediate Similarity	NPC133156
0.7091	Intermediate Similarity	NPC16452
0.7091	Intermediate Similarity	NPC476581
0.7091	Intermediate Similarity	NPC36229
0.7087	Intermediate Similarity	NPC198075
0.7085	Intermediate Similarity	NPC473833
0.7083	Intermediate Similarity	NPC208522
0.7082	Intermediate Similarity	NPC278525
0.7068	Intermediate Similarity	NPC132385
0.7067	Intermediate Similarity	NPC298320
0.7061	Intermediate Similarity	NPC53255
0.7061	Intermediate Similarity	NPC148409
0.7061	Intermediate Similarity	NPC85879
0.7059	Intermediate Similarity	NPC168922
0.7056	Intermediate Similarity	NPC282346
0.7054	Intermediate Similarity	NPC23294
0.7054	Intermediate Similarity	NPC87413
0.704	Intermediate Similarity	NPC201697
0.7039	Intermediate Similarity	NPC252251
0.7035	Intermediate Similarity	NPC148391
0.7033	Intermediate Similarity	NPC13603
0.7029	Intermediate Similarity	NPC475844
0.7028	Intermediate Similarity	NPC328928
0.7028	Intermediate Similarity	NPC206186
0.7013	Intermediate Similarity	NPC314633
0.7009	Intermediate Similarity	NPC209174
0.7009	Intermediate Similarity	NPC303951
0.7	Intermediate Similarity	NPC118189
0.7	Intermediate Similarity	NPC66815
0.7	Intermediate Similarity	NPC166712
0.6996	Remote Similarity	NPC473639
0.6996	Remote Similarity	NPC270515
0.6992	Remote Similarity	NPC326930
0.6992	Remote Similarity	NPC475301
0.699	Remote Similarity	NPC191310
0.6983	Remote Similarity	NPC72715
0.6983	Remote Similarity	NPC21638
0.6982	Remote Similarity	NPC476106
0.6982	Remote Similarity	NPC304183
0.6981	Remote Similarity	NPC194040
0.6979	Remote Similarity	NPC477531
0.6978	Remote Similarity	NPC146418
0.6977	Remote Similarity	NPC195268
0.6977	Remote Similarity	NPC133140
0.6972	Remote Similarity	NPC72211
0.697	Remote Similarity	NPC251071
0.6968	Remote Similarity	NPC162484
0.6966	Remote Similarity	NPC274640
0.6964	Remote Similarity	NPC209769
0.6962	Remote Similarity	NPC34770
0.696	Remote Similarity	NPC471978
0.6959	Remote Similarity	NPC70259
0.6959	Remote Similarity	NPC170333

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469439 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	301
0.1-0.2	686
0.2-0.3	932
0.3-0.4	1588
0.4-0.5	2637
0.5-0.6	2263
0.6-0.7	710
0.7-0.8	42
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8133	Intermediate Similarity	NPD1483	Discontinued
0.8079	Intermediate Similarity	NPD6525	Clinical (unspecified phase)
0.7634	Intermediate Similarity	NPD3263	Phase 3
0.7569	Intermediate Similarity	NPD7069	Discontinued
0.7557	Intermediate Similarity	NPD7395	Discontinued
0.7543	Intermediate Similarity	NPD7417	Discontinued
0.7511	Intermediate Similarity	NPD3925	Approved
0.7477	Intermediate Similarity	NPD1926	Approved
0.7477	Intermediate Similarity	NPD6198	Phase 1
0.7419	Intermediate Similarity	NPD5429	Discontinued
0.7373	Intermediate Similarity	NPD4305	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD8461	Discontinued
0.7346	Intermediate Similarity	NPD6361	Phase 2
0.7342	Intermediate Similarity	NPD5488	Discontinued
0.7317	Intermediate Similarity	NPD7803	Approved
0.7313	Intermediate Similarity	NPD4724	Clinical (unspecified phase)
0.7295	Intermediate Similarity	NPD7708	Approved
0.7277	Intermediate Similarity	NPD5512	Phase 3
0.7273	Intermediate Similarity	NPD1505	Phase 2
0.7268	Intermediate Similarity	NPD3920	Phase 2
0.7265	Intermediate Similarity	NPD5417	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD7654	Discontinued
0.7232	Intermediate Similarity	NPD2433	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD6974	Phase 3
0.7198	Intermediate Similarity	NPD6962	Phase 2
0.7176	Intermediate Similarity	NPD6874	Approved
0.7169	Intermediate Similarity	NPD3946	Clinical (unspecified phase)
0.7137	Intermediate Similarity	NPD6741	Clinical (unspecified phase)
0.713	Intermediate Similarity	NPD7703	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD7956	Approved
0.7114	Intermediate Similarity	NPD7955	Approved
0.711	Intermediate Similarity	NPD7566	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD6716	Phase 1
0.7067	Intermediate Similarity	NPD7571	Clinical (unspecified phase)
0.7054	Intermediate Similarity	NPD5416	Discontinued
0.7048	Intermediate Similarity	NPD4989	Phase 2
0.7048	Intermediate Similarity	NPD3949	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD5083	Clinical (unspecified phase)
0.7046	Intermediate Similarity	NPD5805	Approved
0.7037	Intermediate Similarity	NPD6550	Discontinued
0.7027	Intermediate Similarity	NPD7222	Phase 2
0.7014	Intermediate Similarity	NPD6138	Clinical (unspecified phase)
0.7009	Intermediate Similarity	NPD648	Clinical (unspecified phase)
0.7004	Intermediate Similarity	NPD8091	Phase 3
0.6987	Remote Similarity	NPD7886	Phase 2
0.6987	Remote Similarity	NPD7885	Phase 2
0.6987	Remote Similarity	NPD7025	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD3922	Approved
0.6977	Remote Similarity	NPD3924	Approved
0.6977	Remote Similarity	NPD6569	Phase 2
0.6977	Remote Similarity	NPD3923	Approved
0.6977	Remote Similarity	NPD3921	Approved
0.6971	Remote Similarity	NPD6641	Approved
0.6971	Remote Similarity	NPD6642	Approved
0.6968	Remote Similarity	NPD7064	Clinical (unspecified phase)
0.696	Remote Similarity	NPD7538	Clinical (unspecified phase)
0.6952	Remote Similarity	NPD3386	Phase 2
0.6949	Remote Similarity	NPD7031	Phase 1
0.6944	Remote Similarity	NPD4551	Phase 2
0.6934	Remote Similarity	NPD4889	Approved
0.692	Remote Similarity	NPD7862	Clinical (unspecified phase)
0.692	Remote Similarity	NPD4373	Phase 2
0.6917	Remote Similarity	NPD4613	Phase 2
0.6913	Remote Similarity	NPD2899	Discontinued
0.6912	Remote Similarity	NPD4418	Discontinued
0.6912	Remote Similarity	NPD6861	Clinical (unspecified phase)
0.6912	Remote Similarity	NPD6491	Clinical (unspecified phase)
0.6907	Remote Similarity	NPD8067	Phase 3
0.6906	Remote Similarity	NPD5530	Phase 1
0.6903	Remote Similarity	NPD6567	Clinical (unspecified phase)
0.6888	Remote Similarity	NPD6790	Phase 1
0.688	Remote Similarity	NPD7426	Phase 1
0.6872	Remote Similarity	NPD3816	Phase 1
0.6872	Remote Similarity	NPD3815	Phase 1
0.6872	Remote Similarity	NPD7414	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD6104	Discontinued
0.6864	Remote Similarity	NPD4952	Phase 3
0.6857	Remote Similarity	NPD8350	Clinical (unspecified phase)
0.6851	Remote Similarity	NPD7268	Clinical (unspecified phase)
0.6849	Remote Similarity	NPD6494	Phase 2
0.6844	Remote Similarity	NPD6593	Clinical (unspecified phase)
0.684	Remote Similarity	NPD3258	Approved
0.6837	Remote Similarity	NPD1898	Discontinued
0.6835	Remote Similarity	NPD6590	Discontinued
0.6828	Remote Similarity	NPD4502	Phase 2
0.6826	Remote Similarity	NPD3326	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD2285	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD5513	Phase 2
0.6808	Remote Similarity	NPD7546	Discontinued
0.68	Remote Similarity	NPD7453	Approved
0.68	Remote Similarity	NPD7584	Approved
0.68	Remote Similarity	NPD7452	Approved
0.6798	Remote Similarity	NPD5866	Approved
0.6784	Remote Similarity	NPD7924	Phase 2
0.6784	Remote Similarity	NPD5726	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD7925	Phase 2
0.6781	Remote Similarity	NPD7556	Discontinued
0.6781	Remote Similarity	NPD5507	Approved
0.6781	Remote Similarity	NPD5506	Approved
0.678	Remote Similarity	NPD3259	Approved
0.6771	Remote Similarity	NPD6477	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD6247	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD6959	Discontinued
0.6761	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD6608	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD4396	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD4375	Approved
0.6741	Remote Similarity	NPD6745	Discontinued
0.6738	Remote Similarity	NPD8479	Phase 2
0.6724	Remote Similarity	NPD6568	Discontinued
0.6724	Remote Similarity	NPD5632	Approved
0.6723	Remote Similarity	NPD4898	Clinical (unspecified phase)
0.6723	Remote Similarity	NPD7589	Clinical (unspecified phase)
0.6723	Remote Similarity	NPD8052	Clinical (unspecified phase)
0.6714	Remote Similarity	NPD4203	Approved
0.6714	Remote Similarity	NPD4204	Approved
0.6712	Remote Similarity	NPD3837	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD5914	Approved
0.6697	Remote Similarity	NPD6988	Phase 1
0.6695	Remote Similarity	NPD1867	Approved
0.6694	Remote Similarity	NPD5482	Discontinued
0.6691	Remote Similarity	NPD8310	Clinical (unspecified phase)
0.6682	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6681	Remote Similarity	NPD5443	Clinical (unspecified phase)
0.668	Remote Similarity	NPD8463	Approved
0.668	Remote Similarity	NPD4926	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4437	Phase 3
0.6667	Remote Similarity	NPD7796	Approved
0.6667	Remote Similarity	NPD3257	Approved
0.6667	Remote Similarity	NPD7180	Phase 3
0.6667	Remote Similarity	NPD5640	Discontinued
0.6667	Remote Similarity	NPD6503	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4897	Phase 2
0.6667	Remote Similarity	NPD6242	Discontinued
0.6667	Remote Similarity	NPD5293	Phase 2
0.6667	Remote Similarity	NPD7797	Approved
0.6653	Remote Similarity	NPD5801	Clinical (unspecified phase)
0.6653	Remote Similarity	NPD8102	Discontinued
0.6653	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.664	Remote Similarity	NPD7859	Phase 2
0.6639	Remote Similarity	NPD8017	Clinical (unspecified phase)
0.6639	Remote Similarity	NPD4328	Approved
0.6639	Remote Similarity	NPD8016	Phase 3
0.6638	Remote Similarity	NPD5147	Discontinued
0.6638	Remote Similarity	NPD4923	Phase 1
0.6627	Remote Similarity	NPD6475	Phase 2
0.6623	Remote Similarity	NPD2916	Discontinued
0.6623	Remote Similarity	NPD4642	Clinical (unspecified phase)
0.6619	Remote Similarity	NPD6739	Clinical (unspecified phase)
0.6618	Remote Similarity	NPD3749	Approved
0.6612	Remote Similarity	NPD2951	Discontinued
0.6611	Remote Similarity	NPD7710	Clinical (unspecified phase)
0.661	Remote Similarity	NPD6160	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD7927	Clinical (unspecified phase)
0.6608	Remote Similarity	NPD3507	Phase 2
0.6606	Remote Similarity	NPD2792	Approved
0.6605	Remote Similarity	NPD5522	Clinical (unspecified phase)
0.6602	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD5930	Phase 3
0.6593	Remote Similarity	NPD7597	Clinical (unspecified phase)
0.6584	Remote Similarity	NPD7853	Phase 2
0.6583	Remote Similarity	NPD5022	Discontinued
0.6583	Remote Similarity	NPD5924	Discontinued
0.6573	Remote Similarity	NPD8359	Phase 2
0.657	Remote Similarity	NPD7558	Phase 2
0.6569	Remote Similarity	NPD7994	Phase 2
0.6567	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6564	Remote Similarity	NPD4036	Approved
0.6564	Remote Similarity	NPD4039	Approved
0.6564	Remote Similarity	NPD4037	Approved
0.6564	Remote Similarity	NPD4033	Approved
0.6564	Remote Similarity	NPD31	Approved
0.6564	Remote Similarity	NPD4034	Approved
0.6564	Remote Similarity	NPD32	Approved
0.6564	Remote Similarity	NPD4122	Approved
0.6564	Remote Similarity	NPD4035	Approved
0.6564	Remote Similarity	NPD4038	Approved
0.6562	Remote Similarity	NPD4052	Clinical (unspecified phase)
0.6553	Remote Similarity	NPD6955	Clinical (unspecified phase)
0.655	Remote Similarity	NPD7673	Phase 3
0.655	Remote Similarity	NPD7672	Approved
0.655	Remote Similarity	NPD7671	Approved
0.6549	Remote Similarity	NPD2779	Approved
0.6547	Remote Similarity	NPD5003	Discontinued
0.6543	Remote Similarity	NPD6963	Approved
0.6543	Remote Similarity	NPD6964	Approved
0.6542	Remote Similarity	NPD5014	Discontinued
0.6542	Remote Similarity	NPD1620	Clinical (unspecified phase)
0.6542	Remote Similarity	NPD5398	Clinical (unspecified phase)
0.6537	Remote Similarity	NPD6220	Phase 3
0.6537	Remote Similarity	NPD2366	Approved
0.6532	Remote Similarity	NPD3810	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD5483	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD4360	Phase 2
0.6532	Remote Similarity	NPD4363	Phase 3
0.6526	Remote Similarity	NPD5940	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD4667	Clinical (unspecified phase)
0.652	Remote Similarity	NPD4369	Phase 2
0.6515	Remote Similarity	NPD5479	Discontinued

Structure

NPC469439 OpenBabel07101718242D 33 37 0 0 1 0 0 0 0 0999 V2000 -1.4757 4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8309 2.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 -0.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0243 3.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9648 1.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5243 2.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 2.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3668 2.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5243 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3668 -0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6347 -0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9757 3.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8309 1.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5243 2.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 1.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2328 3.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 0.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9757 1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2328 0.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3668 1.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5243 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0243 1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2328 1.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 0.0576 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4757 2.2971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6969 1.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2328 4.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0243 1.4311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 -0.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 1.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 26 1 0 0 0 0 4 13 2 0 0 0 0 4 15 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 15 2 0 0 0 0 6 18 1 0 0 0 0 7 16 2 0 0 0 0 7 17 1 0 0 0 0 8 17 2 0 0 0 0 8 22 1 0 0 0 0 9 18 2 0 0 0 0 9 23 1 0 0 0 0 10 19 2 0 0 0 0 10 21 1 0 0 0 0 11 19 1 0 0 0 0 11 26 1 0 0 0 0 12 20 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 32 1 0 0 0 0 20 24 1 0 0 0 0 20 27 2 0 0 0 0 21 25 1 0 0 0 0 21 31 2 0 0 0 0 22 25 2 0 0 0 0 22 32 1 0 0 0 0 23 24 2 0 0 0 0 23 33 1 0 0 0 0 26 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL1078791
ZINC

Physicochemical Properties

Molecular Weight:	445.15
ALogP:	-1.0785
MLogP:	3.55
XLogP:	2.692
# Rotatable Bonds:	9
Polar Surface Area:	105.95
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	33

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