NPASS Natural Product

Natural Product: NPC198390

Natural Product ID:	NPC198390
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C31H37NO7
Standard InCHIKey:	ZOCVOIBPLFDXFZ-HTLHVMMUSA-N
Standard InCHI:	InChI=1S/C31H37NO7/c1-16-13-22-21(25(16)35)14-19(11-12-33)15-23-26-29(4,5)31(26,39-18(3)34)27(17(2)30(22,23)37)38-28(36)20-9-7-8-10-24(20)32-6/h7-10,12-13,15,17,21-23,26-27,32,37H,11,14H2,1-6H3/t17-,21+,22-,23+,26-,27-,30+,31-/m1/s1
Canonical SMILES:	O=CCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@H](C1)C(=O)C(=C2)C)O)C)OC(=O)c1ccccc1NC)(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
NPO25366	Sapium indicum	Species	Euphorbiaceae	Eukaryota	Fruits			PMID[12713411]

Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	25	ug/ml	25240097

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 NPC198390 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	200
0.1-0.2	881
0.2-0.3	2097
0.3-0.4	4883
0.4-0.5	10880
0.5-0.6	10554
0.6-0.7	1266
0.7-0.8	109
0.8-0.85	8
0.85-0.9	3
0.9-0.95	0
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9885	High Similarity	NPC198205
0.9885	High Similarity	NPC21483
0.9718	High Similarity	NPC112752
0.9718	High Similarity	NPC311054
0.9663	High Similarity	NPC107828
0.9663	High Similarity	NPC90358
0.9556	High Similarity	NPC136573
0.9556	High Similarity	NPC176371
0.8677	High Similarity	NPC475223
0.8632	High Similarity	NPC246983
0.8632	High Similarity	NPC475448
0.8021	Intermediate Similarity	NPC476257
0.8021	Intermediate Similarity	NPC476205
0.8021	Intermediate Similarity	NPC476129
0.8021	Intermediate Similarity	NPC476256
0.8021	Intermediate Similarity	NPC476207
0.8021	Intermediate Similarity	NPC259791
0.8021	Intermediate Similarity	NPC476206
0.8021	Intermediate Similarity	NPC476212
0.7979	Intermediate Similarity	NPC108804
0.7979	Intermediate Similarity	NPC476218
0.7681	Intermediate Similarity	NPC473837
0.7528	Intermediate Similarity	NPC132652
0.7524	Intermediate Similarity	NPC223590
0.7363	Intermediate Similarity	NPC283875
0.7363	Intermediate Similarity	NPC469648
0.7363	Intermediate Similarity	NPC22571
0.7363	Intermediate Similarity	NPC233581
0.7363	Intermediate Similarity	NPC138641
0.7363	Intermediate Similarity	NPC469647
0.7363	Intermediate Similarity	NPC145649
0.7324	Intermediate Similarity	NPC140311
0.7302	Intermediate Similarity	NPC473667
0.7264	Intermediate Similarity	NPC471016
0.726	Intermediate Similarity	NPC473781
0.726	Intermediate Similarity	NPC35390
0.726	Intermediate Similarity	NPC470631
0.7256	Intermediate Similarity	NPC106593
0.7249	Intermediate Similarity	NPC470971
0.7247	Intermediate Similarity	NPC140021
0.7247	Intermediate Similarity	NPC183540
0.7243	Intermediate Similarity	NPC11410
0.7241	Intermediate Similarity	NPC173295
0.7227	Intermediate Similarity	NPC473486
0.7227	Intermediate Similarity	NPC475316
0.7222	Intermediate Similarity	NPC250807
0.7222	Intermediate Similarity	NPC76565
0.7222	Intermediate Similarity	NPC57797
0.7217	Intermediate Similarity	NPC470306
0.7213	Intermediate Similarity	NPC472398
0.7196	Intermediate Similarity	NPC301368
0.7196	Intermediate Similarity	NPC84815
0.7189	Intermediate Similarity	NPC475137
0.7189	Intermediate Similarity	NPC475498
0.7189	Intermediate Similarity	NPC473850
0.7183	Intermediate Similarity	NPC471014
0.7183	Intermediate Similarity	NPC475408
0.715	Intermediate Similarity	NPC62367
0.7143	Intermediate Similarity	NPC253738
0.7136	Intermediate Similarity	NPC42678
0.7136	Intermediate Similarity	NPC477907
0.7136	Intermediate Similarity	NPC477909
0.7135	Intermediate Similarity	NPC114808
0.7123	Intermediate Similarity	NPC146824
0.7123	Intermediate Similarity	NPC228377
0.7123	Intermediate Similarity	NPC87152
0.7123	Intermediate Similarity	NPC475601
0.7123	Intermediate Similarity	NPC328186
0.7123	Intermediate Similarity	NPC475631
0.7123	Intermediate Similarity	NPC477787
0.7123	Intermediate Similarity	NPC122968
0.7123	Intermediate Similarity	NPC475600
0.7123	Intermediate Similarity	NPC476110
0.7116	Intermediate Similarity	NPC216428
0.7103	Intermediate Similarity	NPC6981
0.7097	Intermediate Similarity	NPC127720
0.7097	Intermediate Similarity	NPC127026
0.7095	Intermediate Similarity	NPC304179
0.7095	Intermediate Similarity	NPC472550
0.7095	Intermediate Similarity	NPC48042
0.7091	Intermediate Similarity	NPC470486
0.7091	Intermediate Similarity	NPC471190
0.7091	Intermediate Similarity	NPC471977
0.7091	Intermediate Similarity	NPC475644
0.7091	Intermediate Similarity	NPC475362
0.7089	Intermediate Similarity	NPC4421
0.7086	Intermediate Similarity	NPC253476
0.7085	Intermediate Similarity	NPC475426
0.7085	Intermediate Similarity	NPC35208
0.7075	Intermediate Similarity	NPC472553
0.707	Intermediate Similarity	NPC294579
0.707	Intermediate Similarity	NPC144779
0.7064	Intermediate Similarity	NPC471980
0.7059	Intermediate Similarity	NPC36607
0.7051	Intermediate Similarity	NPC477912
0.705	Intermediate Similarity	NPC477998
0.7045	Intermediate Similarity	NPC14116
0.7045	Intermediate Similarity	NPC285411
0.7039	Intermediate Similarity	NPC275592
0.7039	Intermediate Similarity	NPC90614
0.7039	Intermediate Similarity	NPC100913
0.7039	Intermediate Similarity	NPC171207
0.7039	Intermediate Similarity	NPC97667
0.7032	Intermediate Similarity	NPC477902
0.7032	Intermediate Similarity	NPC328154
0.7031	Intermediate Similarity	NPC30171
0.7027	Intermediate Similarity	NPC292416
0.7027	Intermediate Similarity	NPC96801
0.7027	Intermediate Similarity	NPC473689
0.7027	Intermediate Similarity	NPC316841
0.7027	Intermediate Similarity	NPC475303
0.7027	Intermediate Similarity	NPC150698
0.7027	Intermediate Similarity	NPC475596
0.7018	Intermediate Similarity	NPC477788
0.7015	Intermediate Similarity	NPC471623
0.7014	Intermediate Similarity	NPC134384
0.7014	Intermediate Similarity	NPC311196
0.7009	Intermediate Similarity	NPC264674
0.7009	Intermediate Similarity	NPC228331
0.7	Intermediate Similarity	NPC472576
0.7	Intermediate Similarity	NPC291599
0.7	Intermediate Similarity	NPC118080
0.7	Intermediate Similarity	NPC97947
0.7	Intermediate Similarity	NPC16912
0.7	Intermediate Similarity	NPC87448
0.7	Intermediate Similarity	NPC41481
0.7	Intermediate Similarity	NPC473506
0.7	Intermediate Similarity	NPC27377
0.6996	Remote Similarity	NPC30456
0.6996	Remote Similarity	NPC319880
0.6996	Remote Similarity	NPC469748
0.6996	Remote Similarity	NPC244839
0.6996	Remote Similarity	NPC320324
0.6991	Remote Similarity	NPC473089
0.6991	Remote Similarity	NPC6576
0.6991	Remote Similarity	NPC158020
0.6991	Remote Similarity	NPC473115
0.6991	Remote Similarity	NPC75600
0.6991	Remote Similarity	NPC212768
0.6985	Remote Similarity	NPC49184
0.6981	Remote Similarity	NPC25961
0.698	Remote Similarity	NPC453583
0.698	Remote Similarity	NPC275170
0.698	Remote Similarity	NPC471629
0.698	Remote Similarity	NPC473400
0.698	Remote Similarity	NPC473300
0.698	Remote Similarity	NPC206211
0.698	Remote Similarity	NPC324251
0.698	Remote Similarity	NPC317882
0.698	Remote Similarity	NPC475336
0.698	Remote Similarity	NPC306001
0.698	Remote Similarity	NPC471754
0.6978	Remote Similarity	NPC34943
0.6977	Remote Similarity	NPC477910
0.6968	Remote Similarity	NPC211920
0.6968	Remote Similarity	NPC124029
0.6967	Remote Similarity	NPC63041
0.6966	Remote Similarity	NPC472551
0.6966	Remote Similarity	NPC472545
0.6965	Remote Similarity	NPC316405
0.6964	Remote Similarity	NPC237702
0.696	Remote Similarity	NPC253482
0.6949	Remote Similarity	NPC474608
0.6946	Remote Similarity	NPC33372
0.6946	Remote Similarity	NPC67246
0.6944	Remote Similarity	NPC472547
0.694	Remote Similarity	NPC125882
0.694	Remote Similarity	NPC92867
0.694	Remote Similarity	NPC473541
0.694	Remote Similarity	NPC311825
0.6935	Remote Similarity	NPC97584
0.6933	Remote Similarity	NPC327769
0.6933	Remote Similarity	NPC170751
0.6933	Remote Similarity	NPC475406
0.693	Remote Similarity	NPC319128
0.6927	Remote Similarity	NPC39549
0.6923	Remote Similarity	NPC163087
0.6923	Remote Similarity	NPC95449
0.6923	Remote Similarity	NPC148860
0.6923	Remote Similarity	NPC477894
0.6915	Remote Similarity	NPC251139
0.691	Remote Similarity	NPC291638
0.691	Remote Similarity	NPC472577
0.691	Remote Similarity	NPC66761
0.691	Remote Similarity	NPC17877
0.691	Remote Similarity	NPC195647
0.6903	Remote Similarity	NPC327904
0.6903	Remote Similarity	NPC38959
0.6902	Remote Similarity	NPC240115
0.6902	Remote Similarity	NPC94602
0.6902	Remote Similarity	NPC478263
0.6902	Remote Similarity	NPC48599
0.6902	Remote Similarity	NPC473602
0.6902	Remote Similarity	NPC209592
0.6902	Remote Similarity	NPC20255
0.6897	Remote Similarity	NPC25401
0.6897	Remote Similarity	NPC122235
0.6895	Remote Similarity	NPC477903
0.6889	Remote Similarity	NPC9905
0.6885	Remote Similarity	NPC25768

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC198390 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	159
0.1-0.2	543
0.2-0.3	841
0.3-0.4	1475
0.4-0.5	3533
0.5-0.6	2349
0.6-0.7	254
0.7-0.8	7
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7293	Intermediate Similarity	NPD2737	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD2836	Approved
0.7085	Intermediate Similarity	NPD8424	Clinical (unspecified phase)
0.7015	Intermediate Similarity	NPD8361	Approved
0.7015	Intermediate Similarity	NPD8435	Approved
0.7015	Intermediate Similarity	NPD8360	Approved
0.7005	Intermediate Similarity	NPD2672	Discontinued
0.6961	Remote Similarity	NPD1625	Approved
0.6957	Remote Similarity	NPD7528	Approved
0.6957	Remote Similarity	NPD4888	Discontinued
0.6893	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.6847	Remote Similarity	NPD5928	Phase 1
0.6833	Remote Similarity	NPD1626	Approved
0.6816	Remote Similarity	NPD8407	Phase 2
0.6812	Remote Similarity	NPD8485	Approved
0.6809	Remote Similarity	NPD5086	Approved
0.6779	Remote Similarity	NPD4668	Phase 2
0.6777	Remote Similarity	NPD7597	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6751	Remote Similarity	NPD5466	Approved
0.675	Remote Similarity	NPD8368	Discontinued
0.6716	Remote Similarity	NPD8658	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD7962	Phase 2
0.6714	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6702	Remote Similarity	NPD7606	Phase 3
0.6701	Remote Similarity	NPD5997	Discontinued
0.6701	Remote Similarity	NPD5430	Discontinued
0.6667	Remote Similarity	NPD5919	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6874	Approved
0.663	Remote Similarity	NPD6414	Clinical (unspecified phase)
0.663	Remote Similarity	NPD1189	Approved
0.6613	Remote Similarity	NPD7295	Approved
0.6603	Remote Similarity	NPD7880	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD2670	Approved
0.6548	Remote Similarity	NPD2821	Approved
0.6547	Remote Similarity	NPD5433	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD1802	Approved
0.6543	Remote Similarity	NPD7478	Approved
0.6543	Remote Similarity	NPD1801	Approved
0.654	Remote Similarity	NPD5197	Approved
0.654	Remote Similarity	NPD5196	Approved
0.654	Remote Similarity	NPD5194	Approved
0.6538	Remote Similarity	NPD5937	Approved
0.6486	Remote Similarity	NPD8404	Phase 2
0.6471	Remote Similarity	NPD7487	Discontinued
0.6467	Remote Similarity	NPD3170	Approved
0.6465	Remote Similarity	NPD7497	Discontinued
0.6459	Remote Similarity	NPD7569	Approved
0.6459	Remote Similarity	NPD8146	Phase 2
0.6459	Remote Similarity	NPD7570	Approved
0.6455	Remote Similarity	NPD6657	Clinical (unspecified phase)
0.6455	Remote Similarity	NPD8462	Phase 1
0.6448	Remote Similarity	NPD3528	Clinical (unspecified phase)
0.644	Remote Similarity	NPD1230	Approved
0.6436	Remote Similarity	NPD5498	Phase 2
0.6425	Remote Similarity	NPD3794	Approved
0.6425	Remote Similarity	NPD3795	Approved
0.6422	Remote Similarity	NPD7302	Phase 3
0.6422	Remote Similarity	NPD7300	Phase 3
0.6417	Remote Similarity	NPD7082	Approved
0.6408	Remote Similarity	NPD6021	Clinical (unspecified phase)
0.6394	Remote Similarity	NPD7693	Approved
0.6393	Remote Similarity	NPD4506	Discontinued
0.6387	Remote Similarity	NPD8468	Phase 2
0.6383	Remote Similarity	NPD2387	Approved
0.6383	Remote Similarity	NPD7259	Approved
0.6379	Remote Similarity	NPD7922	Phase 1
0.6372	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6368	Remote Similarity	NPD5411	Discontinued
0.6359	Remote Similarity	NPD7546	Discontinued
0.6355	Remote Similarity	NPD5609	Approved
0.6355	Remote Similarity	NPD5608	Approved
0.6349	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6348	Remote Similarity	NPD1574	Approved
0.6347	Remote Similarity	NPD4082	Approved
0.6338	Remote Similarity	NPD5195	Discontinued
0.6335	Remote Similarity	NPD1945	Phase 1
0.6335	Remote Similarity	NPD4493	Discontinued
0.633	Remote Similarity	NPD2820	Phase 3
0.6321	Remote Similarity	NPD7256	Discontinued
0.6318	Remote Similarity	NPD5242	Approved
0.6316	Remote Similarity	NPD7236	Approved
0.6316	Remote Similarity	NPD4607	Approved
0.631	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6309	Remote Similarity	NPD6723	Discontinued
0.6302	Remote Similarity	NPD4513	Discontinued
0.6296	Remote Similarity	NPD7476	Discontinued
0.6294	Remote Similarity	NPD7244	Discontinued
0.6289	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6287	Remote Similarity	NPD3451	Clinical (unspecified phase)
0.6284	Remote Similarity	NPD1294	Discontinued
0.6283	Remote Similarity	NPD2899	Discontinued
0.6277	Remote Similarity	NPD2365	Approved
0.6268	Remote Similarity	NPD6793	Clinical (unspecified phase)
0.6256	Remote Similarity	NPD3684	Discontinued
0.6256	Remote Similarity	NPD3437	Discontinued
0.6256	Remote Similarity	NPD5042	Phase 1
0.625	Remote Similarity	NPD6519	Phase 2
0.625	Remote Similarity	NPD4981	Phase 2
0.6244	Remote Similarity	NPD7599	Phase 2
0.6239	Remote Similarity	NPD6176	Phase 1
0.6238	Remote Similarity	NPD1913	Phase 1
0.6237	Remote Similarity	NPD7239	Suspended
0.6227	Remote Similarity	NPD4596	Phase 1
0.6227	Remote Similarity	NPD6973	Clinical (unspecified phase)
0.6224	Remote Similarity	NPD7105	Phase 1
0.6222	Remote Similarity	NPD9567	Approved
0.6222	Remote Similarity	NPD552	Approved
0.6222	Remote Similarity	NPD553	Approved
0.6216	Remote Similarity	NPD3893	Discontinued
0.6214	Remote Similarity	NPD6496	Clinical (unspecified phase)
0.6212	Remote Similarity	NPD7600	Phase 2
0.6207	Remote Similarity	NPD7997	Clinical (unspecified phase)
0.6203	Remote Similarity	NPD1109	Approved
0.6203	Remote Similarity	NPD1110	Approved
0.6199	Remote Similarity	NPD2510	Approved
0.6199	Remote Similarity	NPD2509	Approved
0.6198	Remote Similarity	NPD6758	Approved
0.6197	Remote Similarity	NPD5610	Approved
0.6193	Remote Similarity	NPD956	Clinical (unspecified phase)
0.619	Remote Similarity	NPD8434	Phase 2
0.6188	Remote Similarity	NPD5186	Approved
0.6188	Remote Similarity	NPD2369	Discontinued
0.6188	Remote Similarity	NPD5183	Approved
0.6184	Remote Similarity	NPD7039	Approved
0.6184	Remote Similarity	NPD7038	Approved
0.6184	Remote Similarity	NPD7858	Clinical (unspecified phase)
0.6182	Remote Similarity	NPD7999	Approved
0.6181	Remote Similarity	NPD1210	Approved
0.6178	Remote Similarity	NPD4562	Clinical (unspecified phase)
0.6174	Remote Similarity	NPD3912	Discontinued
0.6172	Remote Similarity	NPD8167	Discontinued
0.617	Remote Similarity	NPD6625	Approved
0.6169	Remote Similarity	NPD8003	Clinical (unspecified phase)
0.6169	Remote Similarity	NPD8002	Clinical (unspecified phase)
0.6167	Remote Similarity	NPD2198	Approved
0.6167	Remote Similarity	NPD2199	Approved
0.6166	Remote Similarity	NPD4161	Discontinued
0.6166	Remote Similarity	NPD5941	Approved
0.6166	Remote Similarity	NPD5942	Approved
0.6162	Remote Similarity	NPD7114	Clinical (unspecified phase)
0.6161	Remote Similarity	NPD4494	Approved
0.6161	Remote Similarity	NPD3888	Discontinued
0.6161	Remote Similarity	NPD4492	Approved
0.6161	Remote Similarity	NPD7301	Phase 3
0.6154	Remote Similarity	NPD5143	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD3253	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD3399	Approved
0.615	Remote Similarity	NPD3389	Approved
0.615	Remote Similarity	NPD3394	Approved
0.615	Remote Similarity	NPD3393	Approved
0.6147	Remote Similarity	NPD6238	Discontinued
0.6146	Remote Similarity	NPD7799	Discontinued
0.6146	Remote Similarity	NPD4041	Approved
0.6143	Remote Similarity	NPD3153	Approved
0.6143	Remote Similarity	NPD3154	Approved
0.6142	Remote Similarity	NPD6570	Approved
0.6142	Remote Similarity	NPD6571	Approved
0.6139	Remote Similarity	NPD6457	Approved
0.6136	Remote Similarity	NPD7891	Discontinued
0.6133	Remote Similarity	NPD4455	Discontinued
0.6132	Remote Similarity	NPD5896	Clinical (unspecified phase)
0.6132	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6126	Remote Similarity	NPD4022	Approved
0.6126	Remote Similarity	NPD4859	Phase 1
0.6126	Remote Similarity	NPD3472	Approved
0.6124	Remote Similarity	NPD4412	Phase 2
0.6123	Remote Similarity	NPD3949	Clinical (unspecified phase)
0.6119	Remote Similarity	NPD7035	Approved
0.6119	Remote Similarity	NPD7036	Phase 3
0.6119	Remote Similarity	NPD5848	Clinical (unspecified phase)
0.6117	Remote Similarity	NPD5334	Clinical (unspecified phase)
0.6114	Remote Similarity	NPD4948	Discontinued
0.6114	Remote Similarity	NPD6483	Approved
0.6114	Remote Similarity	NPD3863	Clinical (unspecified phase)
0.6114	Remote Similarity	NPD6891	Phase 2
0.6114	Remote Similarity	NPD3352	Approved
0.6114	Remote Similarity	NPD3280	Approved
0.6114	Remote Similarity	NPD6484	Approved
0.6111	Remote Similarity	NPD6621	Clinical (unspecified phase)
0.6109	Remote Similarity	NPD7010	Phase 3
0.6108	Remote Similarity	NPD7795	Phase 2
0.6106	Remote Similarity	NPD3471	Approved
0.6106	Remote Similarity	NPD3470	Approved
0.6105	Remote Similarity	NPD2923	Approved
0.6104	Remote Similarity	NPD7708	Approved
0.6096	Remote Similarity	NPD7292	Approved
0.6095	Remote Similarity	NPD6163	Clinical (unspecified phase)
0.6094	Remote Similarity	NPD6185	Discontinued
0.6093	Remote Similarity	NPD6535	Approved
0.6093	Remote Similarity	NPD6534	Approved
0.6091	Remote Similarity	NPD7064	Clinical (unspecified phase)
0.6091	Remote Similarity	NPD2121	Clinical (unspecified phase)
0.6087	Remote Similarity	NPD2869	Clinical (unspecified phase)
0.6087	Remote Similarity	NPD7479	Phase 2
0.6087	Remote Similarity	NPD8304	Clinical (unspecified phase)
0.6083	Remote Similarity	NPD7700	Phase 2
0.6083	Remote Similarity	NPD7699	Phase 2
0.6081	Remote Similarity	NPD6296	Discontinued
0.6078	Remote Similarity	NPD5727	Clinical (unspecified phase)

Structure

NPC198390 OpenBabel07101718182D 39 43 0 0 1 0 0 0 0 0999 V2000 -3.5663 -3.9874 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 2.5981 -0.5000 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 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 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 3.4641 -4.0000 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 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1123 1.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 2.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4242 -2.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 -3.0125 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 0.4010 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 -3.4888 -1.4010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5139 -1.6235 0.0000 C 0 0 2 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 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0017 -2.2594 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 -1.0000 0.0000 C 0 0 2 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 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 0.8660 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7581 2.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9977 -2.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2954 -0.1738 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 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 32 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 20 2 0 0 0 0 10 24 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 33 2 0 0 0 0 13 16 2 0 0 0 0 13 22 1 0 0 0 0 14 19 1 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 25 1 0 0 0 0 17 27 1 0 0 0 0 17 30 1 1 0 0 0 18 34 2 0 0 0 0 18 39 1 0 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 21 14 1 1 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 30 1 6 0 0 0 23 26 1 0 0 0 0 23 30 1 1 0 0 0 24 32 1 0 0 0 0 25 35 2 0 0 0 0 26 29 1 0 0 0 0 26 31 1 1 0 0 0 27 31 1 6 0 0 0 27 38 1 0 0 0 0 28 36 2 0 0 0 0 28 38 1 0 0 0 0 29 31 1 0 0 0 0 30 37 1 1 0 0 0 31 39 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44566765
ChEMBL	CHEMBL503416
ZINC

Physicochemical Properties

Molecular Weight:	535.26
ALogP:	0.2187
MLogP:	3.99
XLogP:	3.282
# Rotatable Bonds:	15
Polar Surface Area:	119
# H-Bond Aceptor:	8
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	39

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