NPASS Natural Product

Natural Product: NPC208725

Natural Product ID:	NPC208725
Common Name:	Deoxaphomin B
IUPAC Name:
Synonyms:	Deoxaphomin B
Molecular Formula:	C29H37NO4
Standard InCHIKey:	KQFLVQIYZGNZGX-ZQLHMVIYSA-N
Standard InCHI:	InChI=1S/C29H37NO4/c1-18-9-7-13-22(31)15-16-25(32)29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18,22-24,26-27,31,33H,7,9-10,13,17H2,1-3H3,(H,30,34)/b14-8+,16-15+/t18-,22-,23+,24+,26+,27-,29-/m1/s1
Canonical SMILES:	O[C@@H]1CCC[C@@H](C)C/C=C/[C@@H]2[C@]3(C(=O)/C=C/1)C(=N[C@H]([C@@H]3C(=C([C@H]2O)C)C)Cc1ccccc1)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
NPO32661	phoma sp.	Species	Didymellaceae	Eukaryota	giant jellyfish Nemopilema nomurai			PMID[22483395]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT147	Cell Line	SK-MEL-2	Homo sapiens	IC50	=	12370	nM	10924166
NPT148	Cell Line	HCT-15	Homo sapiens	IC50	=	29320	nM	20483615
NPT81	Cell Line	A549	Homo sapiens	IC50	=	23230	nM	11809056
NPT146	Cell Line	SK-OV-3	Homo sapiens	IC50	=	13900	nM	15921421

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 NPC208725 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	97
0.1-0.2	582
0.2-0.3	1306
0.3-0.4	3253
0.4-0.5	12366
0.5-0.6	11812
0.6-0.7	1404
0.7-0.8	51
0.8-0.85	12
0.85-0.9	3
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9449	High Similarity	NPC116057
0.9062	High Similarity	NPC472414
0.9	High Similarity	NPC472413
0.8855	High Similarity	NPC71271
0.8657	High Similarity	NPC42423
0.8582	High Similarity	NPC183722
0.8473	Intermediate Similarity	NPC472415
0.8467	Intermediate Similarity	NPC113325
0.8467	Intermediate Similarity	NPC279045
0.8394	Intermediate Similarity	NPC228511
0.8227	Intermediate Similarity	NPC239770
0.8148	Intermediate Similarity	NPC278097
0.8129	Intermediate Similarity	NPC64897
0.8129	Intermediate Similarity	NPC90693
0.8042	Intermediate Similarity	NPC261709
0.8042	Intermediate Similarity	NPC108852
0.8042	Intermediate Similarity	NPC111586
0.8014	Intermediate Similarity	NPC175870
0.7877	Intermediate Similarity	NPC262216
0.7877	Intermediate Similarity	NPC49565
0.7863	Intermediate Similarity	NPC188010
0.777	Intermediate Similarity	NPC295478
0.7703	Intermediate Similarity	NPC237240
0.7703	Intermediate Similarity	NPC31171
0.7676	Intermediate Similarity	NPC328070
0.7655	Intermediate Similarity	NPC322526
0.7586	Intermediate Similarity	NPC473052
0.7586	Intermediate Similarity	NPC473055
0.755	Intermediate Similarity	NPC201692
0.7534	Intermediate Similarity	NPC471201
0.7519	Intermediate Similarity	NPC140251
0.7519	Intermediate Similarity	NPC307903
0.748	Intermediate Similarity	NPC474563
0.7445	Intermediate Similarity	NPC190663
0.7445	Intermediate Similarity	NPC478016
0.7445	Intermediate Similarity	NPC478014
0.7445	Intermediate Similarity	NPC478015
0.7417	Intermediate Similarity	NPC173934
0.7415	Intermediate Similarity	NPC153007
0.7386	Intermediate Similarity	NPC470274
0.7379	Intermediate Similarity	NPC477680
0.7338	Intermediate Similarity	NPC160493
0.7319	Intermediate Similarity	NPC80150
0.7317	Intermediate Similarity	NPC211713
0.7317	Intermediate Similarity	NPC88378
0.7312	Intermediate Similarity	NPC71205
0.7296	Intermediate Similarity	NPC67080
0.7255	Intermediate Similarity	NPC146097
0.7255	Intermediate Similarity	NPC227905
0.7255	Intermediate Similarity	NPC339338
0.7226	Intermediate Similarity	NPC4108
0.7205	Intermediate Similarity	NPC15506
0.7165	Intermediate Similarity	NPC317280
0.7165	Intermediate Similarity	NPC329387
0.7161	Intermediate Similarity	NPC185404
0.7152	Intermediate Similarity	NPC278272
0.7152	Intermediate Similarity	NPC120667
0.7143	Intermediate Similarity	NPC476290
0.7125	Intermediate Similarity	NPC156348
0.7113	Intermediate Similarity	NPC12881
0.7113	Intermediate Similarity	NPC140118
0.7101	Intermediate Similarity	NPC475649
0.7063	Intermediate Similarity	NPC47667
0.7041	Intermediate Similarity	NPC475345
0.7037	Intermediate Similarity	NPC476269
0.702	Intermediate Similarity	NPC150712
0.7014	Intermediate Similarity	NPC294050
0.7014	Intermediate Similarity	NPC328997
0.7013	Intermediate Similarity	NPC328824
0.6975	Remote Similarity	NPC476750
0.697	Remote Similarity	NPC314693
0.6957	Remote Similarity	NPC476194
0.6944	Remote Similarity	NPC477249
0.6944	Remote Similarity	NPC477248
0.6939	Remote Similarity	NPC472388
0.6937	Remote Similarity	NPC217801
0.6929	Remote Similarity	NPC310467
0.6923	Remote Similarity	NPC476113
0.6923	Remote Similarity	NPC94602
0.6918	Remote Similarity	NPC316553
0.6912	Remote Similarity	NPC471188
0.6912	Remote Similarity	NPC218855
0.6901	Remote Similarity	NPC472981
0.6894	Remote Similarity	NPC88267
0.6894	Remote Similarity	NPC113326
0.6894	Remote Similarity	NPC224610
0.6894	Remote Similarity	NPC194390
0.6875	Remote Similarity	NPC285394
0.6871	Remote Similarity	NPC225103
0.6867	Remote Similarity	NPC273907
0.6867	Remote Similarity	NPC151706
0.6867	Remote Similarity	NPC90194
0.6867	Remote Similarity	NPC118099
0.6867	Remote Similarity	NPC475318
0.6867	Remote Similarity	NPC49577
0.6867	Remote Similarity	NPC475598
0.6867	Remote Similarity	NPC260045
0.6867	Remote Similarity	NPC79465
0.6867	Remote Similarity	NPC293377
0.6867	Remote Similarity	NPC76785
0.6867	Remote Similarity	NPC476102
0.6867	Remote Similarity	NPC474811
0.6867	Remote Similarity	NPC474787
0.6867	Remote Similarity	NPC9687
0.6867	Remote Similarity	NPC474855
0.6861	Remote Similarity	NPC206414
0.6861	Remote Similarity	NPC242957
0.6861	Remote Similarity	NPC287055
0.6861	Remote Similarity	NPC306977
0.6859	Remote Similarity	NPC473541
0.6857	Remote Similarity	NPC169328
0.6857	Remote Similarity	NPC61651
0.6849	Remote Similarity	NPC169913
0.6846	Remote Similarity	NPC209851
0.6846	Remote Similarity	NPC313663
0.6846	Remote Similarity	NPC80599
0.6835	Remote Similarity	NPC476190
0.6835	Remote Similarity	NPC9274
0.6832	Remote Similarity	NPC93343
0.6831	Remote Similarity	NPC472679
0.6831	Remote Similarity	NPC472680
0.6824	Remote Similarity	NPC49272
0.6824	Remote Similarity	NPC473443
0.6818	Remote Similarity	NPC473300
0.6818	Remote Similarity	NPC471754
0.6818	Remote Similarity	NPC202613
0.6818	Remote Similarity	NPC471317
0.6818	Remote Similarity	NPC475336
0.6818	Remote Similarity	NPC453583
0.6818	Remote Similarity	NPC317882
0.6815	Remote Similarity	NPC476444
0.6815	Remote Similarity	NPC476757
0.6815	Remote Similarity	NPC475282
0.6812	Remote Similarity	NPC234637
0.6812	Remote Similarity	NPC130591
0.6807	Remote Similarity	NPC101207
0.6806	Remote Similarity	NPC35996
0.68	Remote Similarity	NPC144257
0.68	Remote Similarity	NPC15850
0.68	Remote Similarity	NPC132847
0.6795	Remote Similarity	NPC475578
0.6795	Remote Similarity	NPC44649
0.6794	Remote Similarity	NPC469457
0.6792	Remote Similarity	NPC472761
0.6791	Remote Similarity	NPC191215
0.6791	Remote Similarity	NPC475800
0.6791	Remote Similarity	NPC274089
0.679	Remote Similarity	NPC211525
0.679	Remote Similarity	NPC153694
0.6788	Remote Similarity	NPC470069
0.6788	Remote Similarity	NPC52059
0.6786	Remote Similarity	NPC12890
0.6786	Remote Similarity	NPC470820
0.6781	Remote Similarity	NPC236405
0.6781	Remote Similarity	NPC470816
0.6781	Remote Similarity	NPC275576
0.678	Remote Similarity	NPC67246
0.678	Remote Similarity	NPC33372
0.6779	Remote Similarity	NPC472692
0.6779	Remote Similarity	NPC472682
0.6779	Remote Similarity	NPC246913
0.677	Remote Similarity	NPC114808
0.6766	Remote Similarity	NPC476749
0.6763	Remote Similarity	NPC215419
0.6759	Remote Similarity	NPC472681
0.6759	Remote Similarity	NPC473938
0.6755	Remote Similarity	NPC203486
0.675	Remote Similarity	NPC68967
0.6748	Remote Similarity	NPC235460
0.6743	Remote Similarity	NPC295531
0.6739	Remote Similarity	NPC471481
0.6739	Remote Similarity	NPC470253
0.6738	Remote Similarity	NPC222968
0.6738	Remote Similarity	NPC80605
0.6738	Remote Similarity	NPC323440
0.6736	Remote Similarity	NPC213126
0.6736	Remote Similarity	NPC317474
0.6736	Remote Similarity	NPC169485
0.6736	Remote Similarity	NPC291027
0.6736	Remote Similarity	NPC84281
0.6735	Remote Similarity	NPC71610
0.6735	Remote Similarity	NPC146239
0.6735	Remote Similarity	NPC474106
0.6735	Remote Similarity	NPC81135
0.6733	Remote Similarity	NPC3202
0.6723	Remote Similarity	NPC306001
0.6723	Remote Similarity	NPC473400
0.6723	Remote Similarity	NPC206211
0.6723	Remote Similarity	NPC471629
0.6723	Remote Similarity	NPC275170
0.6723	Remote Similarity	NPC324251
0.6716	Remote Similarity	NPC471186
0.6716	Remote Similarity	NPC321670
0.6715	Remote Similarity	NPC474057
0.6715	Remote Similarity	NPC265513
0.6713	Remote Similarity	NPC45777
0.6713	Remote Similarity	NPC470585
0.6713	Remote Similarity	NPC475827
0.6713	Remote Similarity	NPC477061
0.6713	Remote Similarity	NPC133302

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC208725 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	110
0.1-0.2	438
0.2-0.3	775
0.3-0.4	1828
0.4-0.5	3315
0.5-0.6	2332
0.6-0.7	357
0.7-0.8	6
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
0.7703	Intermediate Similarity	NPD7274	Clinical (unspecified phase)
0.7554	Intermediate Similarity	NPD6325	Discontinued
0.7372	Intermediate Similarity	NPD5981	Approved
0.709	Intermediate Similarity	NPD3644	Approved
0.709	Intermediate Similarity	NPD3643	Approved
0.709	Intermediate Similarity	NPD3642	Approved
0.6944	Remote Similarity	NPD6330	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD5157	Phase 1
0.6875	Remote Similarity	NPD5159	Phase 2
0.6875	Remote Similarity	NPD5158	Clinical (unspecified phase)
0.6866	Remote Similarity	NPD6406	Approved
0.6846	Remote Similarity	NPD7714	Approved
0.6846	Remote Similarity	NPD7715	Approved
0.6838	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD8172	Phase 2
0.6821	Remote Similarity	NPD8173	Phase 2
0.6803	Remote Similarity	NPD7084	Phase 3
0.6782	Remote Similarity	NPD5036	Approved
0.6763	Remote Similarity	NPD1711	Phase 2
0.6744	Remote Similarity	NPD5030	Phase 2
0.6743	Remote Similarity	NPD5037	Approved
0.6743	Remote Similarity	NPD5038	Approved
0.6738	Remote Similarity	NPD7522	Discontinued
0.6736	Remote Similarity	NPD4217	Approved
0.6736	Remote Similarity	NPD3131	Approved
0.6736	Remote Similarity	NPD4216	Approved
0.6736	Remote Similarity	NPD2612	Approved
0.6736	Remote Similarity	NPD2609	Approved
0.6736	Remote Similarity	NPD2611	Approved
0.6736	Remote Similarity	NPD3132	Approved
0.6736	Remote Similarity	NPD4218	Approved
0.6736	Remote Similarity	NPD4215	Approved
0.6736	Remote Similarity	NPD2608	Approved
0.6736	Remote Similarity	NPD2610	Approved
0.6731	Remote Similarity	NPD3400	Discontinued
0.6716	Remote Similarity	NPD1018	Approved
0.6711	Remote Similarity	NPD4738	Phase 2
0.6705	Remote Similarity	NPD5028	Approved
0.6705	Remote Similarity	NPD5034	Approved
0.6705	Remote Similarity	NPD36	Approved
0.6705	Remote Similarity	NPD4955	Approved
0.6705	Remote Similarity	NPD4954	Approved
0.6705	Remote Similarity	NPD5026	Approved
0.6692	Remote Similarity	NPD6647	Phase 2
0.669	Remote Similarity	NPD5108	Clinical (unspecified phase)
0.669	Remote Similarity	NPD2218	Phase 2
0.669	Remote Similarity	NPD2217	Approved
0.6687	Remote Similarity	NPD7011	Discontinued
0.6667	Remote Similarity	NPD8361	Approved
0.6667	Remote Similarity	NPD8360	Approved
0.6667	Remote Similarity	NPD3123	Discovery
0.6667	Remote Similarity	NPD5035	Approved
0.6667	Remote Similarity	NPD4760	Clinical (unspecified phase)
0.6644	Remote Similarity	NPD2613	Approved
0.663	Remote Similarity	NPD8485	Approved
0.6629	Remote Similarity	NPD8407	Phase 2
0.6621	Remote Similarity	NPD5618	Discontinued
0.6617	Remote Similarity	NPD4719	Phase 2
0.6601	Remote Similarity	NPD6817	Clinical (unspecified phase)
0.6601	Remote Similarity	NPD3528	Clinical (unspecified phase)
0.66	Remote Similarity	NPD6919	Clinical (unspecified phase)
0.6582	Remote Similarity	NPD7295	Approved
0.6581	Remote Similarity	NPD6897	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD8416	Discontinued
0.6579	Remote Similarity	NPD8265	Approved
0.6573	Remote Similarity	NPD6836	Approved
0.6573	Remote Similarity	NPD8435	Approved
0.6573	Remote Similarity	NPD4479	Discontinued
0.6569	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD5027	Approved
0.6552	Remote Similarity	NPD5029	Approved
0.6552	Remote Similarity	NPD8368	Discontinued
0.6552	Remote Similarity	NPD5031	Approved
0.6538	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD4814	Discontinued
0.6536	Remote Similarity	NPD7113	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD182	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6514	Remote Similarity	NPD5032	Approved
0.6513	Remote Similarity	NPD3615	Approved
0.6513	Remote Similarity	NPD4745	Approved
0.6513	Remote Similarity	NPD2574	Discontinued
0.6513	Remote Similarity	NPD2566	Approved
0.6513	Remote Similarity	NPD2571	Approved
0.6513	Remote Similarity	NPD4746	Phase 3
0.6513	Remote Similarity	NPD3614	Approved
0.6513	Remote Similarity	NPD3090	Approved
0.6513	Remote Similarity	NPD3087	Approved
0.6513	Remote Similarity	NPD3616	Approved
0.6513	Remote Similarity	NPD2573	Approved
0.6513	Remote Similarity	NPD3088	Approved
0.6513	Remote Similarity	NPD2572	Clinical (unspecified phase)
0.6513	Remote Similarity	NPD3089	Approved
0.6513	Remote Similarity	NPD2570	Approved
0.65	Remote Similarity	NPD6858	Approved
0.65	Remote Similarity	NPD8165	Discontinued
0.65	Remote Similarity	NPD7094	Approved
0.65	Remote Similarity	NPD2607	Approved
0.6483	Remote Similarity	NPD7725	Approved
0.6479	Remote Similarity	NPD1348	Approved
0.6478	Remote Similarity	NPD8323	Discontinued
0.6478	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6462	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6461	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6458	Remote Similarity	NPD2227	Clinical (unspecified phase)
0.6452	Remote Similarity	NPD2569	Approved
0.6452	Remote Similarity	NPD2567	Approved
0.6438	Remote Similarity	NPD2956	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD4685	Phase 3
0.6429	Remote Similarity	NPD4686	Approved
0.6429	Remote Similarity	NPD4684	Phase 3
0.6429	Remote Similarity	NPD8643	Discontinued
0.6423	Remote Similarity	NPD467	Phase 1
0.6415	Remote Similarity	NPD6676	Phase 2
0.6405	Remote Similarity	NPD7713	Phase 3
0.6402	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6397	Remote Similarity	NPD179	Clinical (unspecified phase)
0.6389	Remote Similarity	NPD6065	Approved
0.6382	Remote Similarity	NPD3136	Phase 2
0.6379	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6374	Remote Similarity	NPD7315	Approved
0.637	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD5039	Approved
0.6364	Remote Similarity	NPD3317	Approved
0.635	Remote Similarity	NPD5717	Approved
0.635	Remote Similarity	NPD999	Phase 2
0.6345	Remote Similarity	NPD998	Approved
0.6343	Remote Similarity	NPD5190	Phase 2
0.6343	Remote Similarity	NPD4956	Approved
0.6343	Remote Similarity	NPD2066	Phase 3
0.6338	Remote Similarity	NPD3598	Phase 3
0.6338	Remote Similarity	NPD2652	Approved
0.6338	Remote Similarity	NPD2650	Approved
0.6335	Remote Similarity	NPD7236	Approved
0.6333	Remote Similarity	NPD2160	Approved
0.6333	Remote Similarity	NPD2626	Approved
0.6333	Remote Similarity	NPD2627	Approved
0.6333	Remote Similarity	NPD2159	Approved
0.6333	Remote Similarity	NPD2625	Approved
0.6333	Remote Similarity	NPD2628	Approved
0.6329	Remote Similarity	NPD4152	Approved
0.6329	Remote Similarity	NPD7978	Discontinued
0.6327	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6324	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6319	Remote Similarity	NPD7613	Discontinued
0.6316	Remote Similarity	NPD4655	Approved
0.6316	Remote Similarity	NPD4657	Approved
0.6312	Remote Similarity	NPD2575	Approved
0.6309	Remote Similarity	NPD1755	Approved
0.6306	Remote Similarity	NPD7305	Phase 1
0.6304	Remote Similarity	NPD5705	Approved
0.6304	Remote Similarity	NPD5706	Approved
0.6304	Remote Similarity	NPD5704	Approved
0.6301	Remote Similarity	NPD1710	Approved
0.6299	Remote Similarity	NPD5729	Clinical (unspecified phase)
0.6294	Remote Similarity	NPD5951	Approved
0.6294	Remote Similarity	NPD2629	Approved
0.6291	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6291	Remote Similarity	NPD6085	Phase 2
0.6291	Remote Similarity	NPD4980	Approved
0.6289	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.6287	Remote Similarity	NPD3589	Clinical (unspecified phase)
0.6286	Remote Similarity	NPD1752	Approved
0.6286	Remote Similarity	NPD1756	Approved
0.6286	Remote Similarity	NPD4603	Phase 2
0.6284	Remote Similarity	NPD3603	Phase 3
0.6284	Remote Similarity	NPD2173	Clinical (unspecified phase)
0.6284	Remote Similarity	NPD6287	Discontinued
0.6277	Remote Similarity	NPD1237	Approved
0.6276	Remote Similarity	NPD7610	Discontinued
0.6276	Remote Similarity	NPD1758	Phase 1
0.627	Remote Similarity	NPD7282	Approved
0.6269	Remote Similarity	NPD253	Approved
0.6267	Remote Similarity	NPD5578	Approved
0.6267	Remote Similarity	NPD5577	Clinical (unspecified phase)
0.626	Remote Similarity	NPD6690	Approved
0.6259	Remote Similarity	NPD2932	Approved
0.6259	Remote Similarity	NPD4095	Clinical (unspecified phase)
0.6259	Remote Similarity	NPD7342	Discontinued
0.625	Remote Similarity	NPD4208	Discontinued
0.625	Remote Similarity	NPD854	Approved
0.625	Remote Similarity	NPD3626	Phase 3
0.625	Remote Similarity	NPD7082	Approved
0.625	Remote Similarity	NPD6860	Clinical (unspecified phase)
0.625	Remote Similarity	NPD855	Approved
0.6242	Remote Similarity	NPD7239	Suspended
0.6235	Remote Similarity	NPD3300	Phase 2
0.6234	Remote Similarity	NPD4621	Approved
0.6234	Remote Similarity	NPD4619	Approved
0.6233	Remote Similarity	NPD1759	Phase 1
0.6233	Remote Similarity	NPD7009	Phase 2
0.623	Remote Similarity	NPD5968	Phase 3
0.6228	Remote Similarity	NPD7749	Clinical (unspecified phase)
0.6226	Remote Similarity	NPD7720	Phase 2
0.6225	Remote Similarity	NPD6302	Clinical (unspecified phase)
0.6224	Remote Similarity	NPD6010	Discontinued
0.6221	Remote Similarity	NPD3286	Discontinued
0.6211	Remote Similarity	NPD7488	Clinical (unspecified phase)
0.6211	Remote Similarity	NPD7259	Approved
0.6207	Remote Similarity	NPD6775	Clinical (unspecified phase)

Structure

NPC208725 OpenBabel07101718222D 34 37 0 0 1 0 0 0 0 0999 V2000 4.7343 -3.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4406 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8073 -3.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3662 -1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4961 -1.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3742 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1805 -3.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3268 -1.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 -3.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 -1.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5123 0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7119 0.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -3.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8467 0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9432 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7803 0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 -2.6948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4608 -2.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1442 -3.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6422 -0.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8459 0.5672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4988 -2.5563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9102 -0.4141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3425 -0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 -1.4077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1644 -3.3048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6751 -0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1821 -1.6078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1241 1.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 -0.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 -4.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 -0.6252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 18 1 0 0 0 0 10 18 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 18 1 1 1 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 22 31 1 6 0 0 0 23 27 1 0 0 0 0 23 29 1 1 0 0 0 24 17 1 6 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 25 32 2 0 0 0 0 26 29 1 1 0 0 0 27 33 1 6 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 34 1 0 0 0 0 29 25 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	60150678
ChEMBL	CHEMBL2018716
ZINC

Physicochemical Properties

Molecular Weight:	463.27
ALogP:	0.063
MLogP:	4.1
XLogP:	6.006
# Rotatable Bonds:	8
Polar Surface Area:	90.12
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	34

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