NPASS Natural Product

Natural Product: NPC96447

Natural Product ID:	NPC96447
Common Name:	Inflatin B
IUPAC Name:
Synonyms:	Inflatin B
Molecular Formula:	C29H40O6
Standard InCHIKey:	JQSXTZPTXNNYCX-IXVQIIOTSA-N
Standard InCHI:	InChI=1S/C29H40O6/c1-18(30)33-17-29(32)13-12-28-15-21(29)14-20(28)6-9-23-26(2)16-34-25(19-4-7-22(31)8-5-19)35-24(26)10-11-27(23,28)3/h4-5,7-8,20-21,23-25,31-32H,6,9-17H2,1-3H3/t20-,21+,23-,24+,25-,26-,27-,28-,29-/m0/s1
Canonical SMILES:	CC(=O)OC[C@@]1(O)CC[C@]23C[C@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CC[C@@H]2[C@@]1(C)CO[C@@H](O2)c1ccc(cc1)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
NPO23794	Tolypocladium inflatum	Species	Ophiocordycipitaceae	Eukaryota				PMID[21812410]

Biological Activity

Activity Type	# Activity
IC50	9

Activity Type	# Activity
Cell Line	5
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	7300	nM	21812410
NPT2	Others	Unspecified		IC50	=	15000	nM	21812410
NPT81	Cell Line	A549	Homo sapiens	IC50	=	25000	nM	21812410
NPT1083	Cell Line	A-375	Homo sapiens	IC50	=	25500	nM	21812410
NPT461	Cell Line	PANC-1	Homo sapiens	IC50	=	53200	nM	21812410
NPT941	Cell Line	HaCaT	Homo sapiens	IC50	=	55100	nM	21812410
NPT2	Others	Unspecified		IC50	=	70800	nM	21812410
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	75200	nM	21812410
NPT2	Others	Unspecified		IC50	>	100000	nM	21812410

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 NPC96447 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	212
0.1-0.2	1000
0.2-0.3	1872
0.3-0.4	3339
0.4-0.5	6129
0.5-0.6	6800
0.6-0.7	8784
0.7-0.8	2641
0.8-0.85	100
0.85-0.9	11
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9562	High Similarity	NPC164743
0.898	High Similarity	NPC77310
0.8904	High Similarity	NPC95990
0.8882	High Similarity	NPC269668
0.8819	High Similarity	NPC204644
0.8662	High Similarity	NPC286809
0.8611	High Similarity	NPC470617
0.8611	High Similarity	NPC470616
0.8542	High Similarity	NPC139243
0.8542	High Similarity	NPC116742
0.8521	High Similarity	NPC11266
0.8514	High Similarity	NPC320734
0.8471	Intermediate Similarity	NPC471861
0.844	Intermediate Similarity	NPC473047
0.8435	Intermediate Similarity	NPC252133
0.8435	Intermediate Similarity	NPC310621
0.8425	Intermediate Similarity	NPC473612
0.838	Intermediate Similarity	NPC321086
0.8378	Intermediate Similarity	NPC26045
0.8367	Intermediate Similarity	NPC35212
0.8311	Intermediate Similarity	NPC235557
0.8301	Intermediate Similarity	NPC476452
0.8288	Intermediate Similarity	NPC248287
0.8288	Intermediate Similarity	NPC234548
0.8255	Intermediate Similarity	NPC184464
0.8255	Intermediate Similarity	NPC251062
0.8239	Intermediate Similarity	NPC472793
0.8224	Intermediate Similarity	NPC279442
0.8224	Intermediate Similarity	NPC292206
0.8212	Intermediate Similarity	NPC470330
0.8205	Intermediate Similarity	NPC10945
0.8201	Intermediate Similarity	NPC265413
0.8201	Intermediate Similarity	NPC10154
0.82	Intermediate Similarity	NPC19862
0.82	Intermediate Similarity	NPC235195
0.8176	Intermediate Similarity	NPC472792
0.8176	Intermediate Similarity	NPC471850
0.8176	Intermediate Similarity	NPC472791
0.817	Intermediate Similarity	NPC470618
0.817	Intermediate Similarity	NPC470619
0.817	Intermediate Similarity	NPC208785
0.817	Intermediate Similarity	NPC145527
0.8169	Intermediate Similarity	NPC86257
0.8158	Intermediate Similarity	NPC32017
0.8158	Intermediate Similarity	NPC96930
0.8156	Intermediate Similarity	NPC108164
0.8146	Intermediate Similarity	NPC8102
0.8146	Intermediate Similarity	NPC66894
0.8137	Intermediate Similarity	NPC469458
0.8137	Intermediate Similarity	NPC88176
0.8137	Intermediate Similarity	NPC469396
0.8137	Intermediate Similarity	NPC469419
0.8137	Intermediate Similarity	NPC149002
0.8133	Intermediate Similarity	NPC296659
0.8133	Intermediate Similarity	NPC202391
0.8129	Intermediate Similarity	NPC257847
0.8129	Intermediate Similarity	NPC469699
0.8129	Intermediate Similarity	NPC471874
0.8121	Intermediate Similarity	NPC475613
0.8113	Intermediate Similarity	NPC471858
0.8108	Intermediate Similarity	NPC473591
0.8108	Intermediate Similarity	NPC155192
0.8108	Intermediate Similarity	NPC271494
0.8105	Intermediate Similarity	NPC477206
0.8105	Intermediate Similarity	NPC44452
0.8105	Intermediate Similarity	NPC298647
0.8105	Intermediate Similarity	NPC273358
0.8086	Intermediate Similarity	NPC471860
0.8085	Intermediate Similarity	NPC43000
0.8085	Intermediate Similarity	NPC100414
0.8079	Intermediate Similarity	NPC280717
0.8079	Intermediate Similarity	NPC272619
0.8079	Intermediate Similarity	NPC286245
0.8079	Intermediate Similarity	NPC271607
0.8067	Intermediate Similarity	NPC186296
0.8056	Intermediate Similarity	NPC138777
0.8056	Intermediate Similarity	NPC235294
0.8056	Intermediate Similarity	NPC246869
0.8056	Intermediate Similarity	NPC225384
0.8056	Intermediate Similarity	NPC46137
0.8056	Intermediate Similarity	NPC478255
0.8054	Intermediate Similarity	NPC137501
0.8054	Intermediate Similarity	NPC154262
0.8054	Intermediate Similarity	NPC27518
0.8054	Intermediate Similarity	NPC172311
0.8054	Intermediate Similarity	NPC159387
0.8054	Intermediate Similarity	NPC304110
0.8054	Intermediate Similarity	NPC7518
0.8052	Intermediate Similarity	NPC87630
0.8052	Intermediate Similarity	NPC116292
0.8052	Intermediate Similarity	NPC162569
0.8052	Intermediate Similarity	NPC179128
0.8052	Intermediate Similarity	NPC267469
0.8052	Intermediate Similarity	NPC35160
0.8049	Intermediate Similarity	NPC477617
0.8042	Intermediate Similarity	NPC288290
0.8041	Intermediate Similarity	NPC182249
0.8041	Intermediate Similarity	NPC49597
0.8025	Intermediate Similarity	NPC469459
0.8013	Intermediate Similarity	NPC477207
0.8013	Intermediate Similarity	NPC105942
0.8013	Intermediate Similarity	NPC205392
0.8013	Intermediate Similarity	NPC471065
0.8013	Intermediate Similarity	NPC25491
0.8013	Intermediate Similarity	NPC253015
0.8012	Intermediate Similarity	NPC327694
0.8	Intermediate Similarity	NPC261659
0.8	Intermediate Similarity	NPC472658
0.8	Intermediate Similarity	NPC222433
0.8	Intermediate Similarity	NPC477627
0.8	Intermediate Similarity	NPC472657
0.8	Intermediate Similarity	NPC265648
0.7987	Intermediate Similarity	NPC181452
0.7987	Intermediate Similarity	NPC473049
0.7987	Intermediate Similarity	NPC472794
0.7987	Intermediate Similarity	NPC220006
0.7987	Intermediate Similarity	NPC253591
0.7986	Intermediate Similarity	NPC473048
0.7975	Intermediate Similarity	NPC471859
0.7974	Intermediate Similarity	NPC97240
0.7973	Intermediate Similarity	NPC22676
0.7973	Intermediate Similarity	NPC216940
0.7973	Intermediate Similarity	NPC198621
0.7973	Intermediate Similarity	NPC475482
0.7963	Intermediate Similarity	NPC318472
0.7961	Intermediate Similarity	NPC307205
0.7959	Intermediate Similarity	NPC173569
0.7959	Intermediate Similarity	NPC263829
0.7959	Intermediate Similarity	NPC477874
0.7959	Intermediate Similarity	NPC279463
0.7958	Intermediate Similarity	NPC321822
0.7958	Intermediate Similarity	NPC325294
0.7952	Intermediate Similarity	NPC475244
0.795	Intermediate Similarity	NPC326278
0.7949	Intermediate Similarity	NPC478268
0.7947	Intermediate Similarity	NPC88754
0.7947	Intermediate Similarity	NPC263397
0.7947	Intermediate Similarity	NPC302286
0.7947	Intermediate Similarity	NPC237872
0.7947	Intermediate Similarity	NPC116104
0.7939	Intermediate Similarity	NPC469778
0.7939	Intermediate Similarity	NPC32723
0.7939	Intermediate Similarity	NPC469775
0.7939	Intermediate Similarity	NPC148185
0.7939	Intermediate Similarity	NPC295941
0.7939	Intermediate Similarity	NPC13989
0.7939	Intermediate Similarity	NPC469777
0.7939	Intermediate Similarity	NPC469773
0.7939	Intermediate Similarity	NPC469772
0.7939	Intermediate Similarity	NPC100925
0.7939	Intermediate Similarity	NPC135334
0.7939	Intermediate Similarity	NPC469776
0.7939	Intermediate Similarity	NPC469774
0.7937	Intermediate Similarity	NPC130489
0.7937	Intermediate Similarity	NPC208676
0.7935	Intermediate Similarity	NPC35097
0.7935	Intermediate Similarity	NPC117346
0.7935	Intermediate Similarity	NPC327962
0.7935	Intermediate Similarity	NPC183380
0.7935	Intermediate Similarity	NPC240592
0.7933	Intermediate Similarity	NPC46644
0.7933	Intermediate Similarity	NPC134405
0.7933	Intermediate Similarity	NPC476385
0.7931	Intermediate Similarity	NPC254819
0.7929	Intermediate Similarity	NPC478058
0.7925	Intermediate Similarity	NPC471878
0.7922	Intermediate Similarity	NPC475417
0.7922	Intermediate Similarity	NPC159697
0.7922	Intermediate Similarity	NPC117788
0.7922	Intermediate Similarity	NPC477483
0.7922	Intermediate Similarity	NPC474795
0.7922	Intermediate Similarity	NPC130959
0.7922	Intermediate Similarity	NPC291326
0.7922	Intermediate Similarity	NPC474834
0.7922	Intermediate Similarity	NPC475561
0.7922	Intermediate Similarity	NPC474856
0.7922	Intermediate Similarity	NPC303013
0.7922	Intermediate Similarity	NPC474940
0.7922	Intermediate Similarity	NPC325032
0.7922	Intermediate Similarity	NPC290902
0.7919	Intermediate Similarity	NPC81515
0.7919	Intermediate Similarity	NPC89105
0.7919	Intermediate Similarity	NPC472350
0.7919	Intermediate Similarity	NPC328273
0.7919	Intermediate Similarity	NPC68092
0.7919	Intermediate Similarity	NPC321184
0.7919	Intermediate Similarity	NPC171134
0.7919	Intermediate Similarity	NPC197316
0.7919	Intermediate Similarity	NPC321638
0.7919	Intermediate Similarity	NPC64141
0.7919	Intermediate Similarity	NPC76032
0.7919	Intermediate Similarity	NPC476383
0.7919	Intermediate Similarity	NPC132723
0.7917	Intermediate Similarity	NPC30174
0.7911	Intermediate Similarity	NPC472807
0.7911	Intermediate Similarity	NPC476784
0.7908	Intermediate Similarity	NPC37838
0.7908	Intermediate Similarity	NPC229505
0.7908	Intermediate Similarity	NPC208293
0.7908	Intermediate Similarity	NPC471608

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC96447 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	220
0.1-0.2	812
0.2-0.3	1457
0.3-0.4	2602
0.4-0.5	2171
0.5-0.6	1299
0.6-0.7	533
0.7-0.8	67
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
0.7919	Intermediate Similarity	NPD7266	Discontinued
0.7902	Intermediate Similarity	NPD5736	Approved
0.7758	Intermediate Similarity	NPD7228	Approved
0.7718	Intermediate Similarity	NPD7097	Phase 1
0.7687	Intermediate Similarity	NPD6663	Approved
0.7682	Intermediate Similarity	NPD5763	Approved
0.7682	Intermediate Similarity	NPD5762	Approved
0.7647	Intermediate Similarity	NPD8166	Discontinued
0.7639	Intermediate Similarity	NPD3094	Phase 2
0.7635	Intermediate Similarity	NPD4140	Approved
0.7625	Intermediate Similarity	NPD8455	Phase 2
0.7606	Intermediate Similarity	NPD3092	Approved
0.7582	Intermediate Similarity	NPD6674	Discontinued
0.7571	Intermediate Similarity	NPD7741	Discontinued
0.7546	Intermediate Similarity	NPD6234	Discontinued
0.7484	Intermediate Similarity	NPD7458	Discontinued
0.7467	Intermediate Similarity	NPD5735	Approved
0.7455	Intermediate Similarity	NPD8127	Discontinued
0.7453	Intermediate Similarity	NPD37	Approved
0.7447	Intermediate Similarity	NPD3091	Approved
0.7423	Intermediate Similarity	NPD4965	Approved
0.7423	Intermediate Similarity	NPD4967	Phase 2
0.7423	Intermediate Similarity	NPD4966	Approved
0.74	Intermediate Similarity	NPD4060	Phase 1
0.74	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD3620	Phase 2
0.7399	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD7240	Approved
0.7368	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD7199	Phase 2
0.7343	Intermediate Similarity	NPD5125	Phase 3
0.7343	Intermediate Similarity	NPD5126	Approved
0.7342	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD7095	Approved
0.7303	Intermediate Similarity	NPD6353	Approved
0.7297	Intermediate Similarity	NPD2861	Phase 2
0.7283	Intermediate Similarity	NPD8312	Approved
0.7283	Intermediate Similarity	NPD8313	Approved
0.7267	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD7685	Pre-registration
0.7262	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD5327	Phase 3
0.7248	Intermediate Similarity	NPD4908	Phase 1
0.7237	Intermediate Similarity	NPD6355	Discontinued
0.7234	Intermediate Similarity	NPD4198	Discontinued
0.7233	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD4624	Approved
0.7222	Intermediate Similarity	NPD7028	Phase 2
0.7222	Intermediate Similarity	NPD3019	Approved
0.7222	Intermediate Similarity	NPD4059	Approved
0.7222	Intermediate Similarity	NPD3095	Discontinued
0.7191	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD6273	Approved
0.7152	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD7799	Discontinued
0.7123	Intermediate Similarity	NPD1091	Approved
0.7105	Intermediate Similarity	NPD8032	Phase 2
0.7103	Intermediate Similarity	NPD2932	Approved
0.7089	Intermediate Similarity	NPD4628	Phase 3
0.7089	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD3764	Approved
0.7019	Intermediate Similarity	NPD7446	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD5124	Phase 1
0.7	Intermediate Similarity	NPD5058	Phase 3
0.7	Intermediate Similarity	NPD7236	Approved
0.6994	Remote Similarity	NPD1653	Approved
0.6981	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD7003	Approved
0.6981	Remote Similarity	NPD4110	Phase 3
0.698	Remote Similarity	NPD8651	Approved
0.6974	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD6653	Approved
0.6957	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD6099	Approved
0.6943	Remote Similarity	NPD6100	Approved
0.6928	Remote Similarity	NPD6798	Discontinued
0.6918	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6898	Remote Similarity	NPD7680	Approved
0.6898	Remote Similarity	NPD7497	Discontinued
0.6897	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD1610	Phase 2
0.6892	Remote Similarity	NPD3705	Approved
0.6889	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD7033	Discontinued
0.6879	Remote Similarity	NPD4108	Discontinued
0.6875	Remote Similarity	NPD7157	Approved
0.6875	Remote Similarity	NPD6559	Discontinued
0.6871	Remote Similarity	NPD4626	Approved
0.6864	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD3027	Phase 3
0.6863	Remote Similarity	NPD4625	Phase 3
0.6862	Remote Similarity	NPD8320	Phase 1
0.6862	Remote Similarity	NPD8319	Approved
0.6857	Remote Similarity	NPD7074	Phase 3
0.6854	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD1613	Approved
0.6832	Remote Similarity	NPD6190	Approved
0.6824	Remote Similarity	NPD3026	Approved
0.6824	Remote Similarity	NPD3023	Approved
0.6809	Remote Similarity	NPD7435	Discontinued
0.6803	Remote Similarity	NPD5691	Approved
0.6803	Remote Similarity	NPD3025	Approved
0.6803	Remote Similarity	NPD1357	Approved
0.6803	Remote Similarity	NPD3024	Approved
0.6803	Remote Similarity	NPD7503	Approved
0.6802	Remote Similarity	NPD3787	Discontinued
0.68	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.68	Remote Similarity	NPD7054	Approved
0.68	Remote Similarity	NPD4749	Approved
0.6795	Remote Similarity	NPD3657	Discovery
0.6792	Remote Similarity	NPD6004	Phase 3
0.6792	Remote Similarity	NPD6005	Phase 3
0.6792	Remote Similarity	NPD6002	Phase 3
0.6792	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD7239	Suspended
0.6778	Remote Similarity	NPD8150	Discontinued
0.6774	Remote Similarity	NPD6233	Phase 2
0.6768	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD7833	Phase 2
0.6765	Remote Similarity	NPD7831	Phase 2
0.6765	Remote Similarity	NPD7075	Discontinued
0.6761	Remote Similarity	NPD7472	Approved
0.6755	Remote Similarity	NPD6696	Suspended
0.6752	Remote Similarity	NPD4097	Suspended
0.6739	Remote Similarity	NPD6535	Approved
0.6739	Remote Similarity	NPD6534	Approved
0.673	Remote Similarity	NPD2438	Suspended
0.6727	Remote Similarity	NPD4727	Phase 1
0.672	Remote Similarity	NPD7700	Phase 2
0.672	Remote Similarity	NPD7699	Phase 2
0.671	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6709	Remote Similarity	NPD7119	Phase 2
0.6706	Remote Similarity	NPD7768	Phase 2
0.6706	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD5844	Phase 1
0.6704	Remote Similarity	NPD7310	Approved
0.6704	Remote Similarity	NPD7311	Approved
0.6704	Remote Similarity	NPD7313	Approved
0.6704	Remote Similarity	NPD7312	Approved
0.669	Remote Similarity	NPD3022	Approved
0.669	Remote Similarity	NPD2629	Approved
0.669	Remote Similarity	NPD3021	Approved
0.6689	Remote Similarity	NPD8033	Approved
0.6689	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD7251	Discontinued
0.6667	Remote Similarity	NPD6823	Phase 2
0.6667	Remote Similarity	NPD7743	Approved
0.6667	Remote Similarity	NPD6677	Suspended
0.6667	Remote Similarity	NPD7742	Approved
0.6667	Remote Similarity	NPD5535	Approved
0.6667	Remote Similarity	NPD7309	Approved
0.6649	Remote Similarity	NPD6781	Approved
0.6649	Remote Similarity	NPD6780	Approved
0.6649	Remote Similarity	NPD6779	Approved
0.6649	Remote Similarity	NPD6782	Approved
0.6649	Remote Similarity	NPD6778	Approved
0.6649	Remote Similarity	NPD6777	Approved
0.6649	Remote Similarity	NPD6776	Approved
0.6648	Remote Similarity	NPD7808	Phase 3
0.6647	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD7041	Phase 2
0.6646	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD1283	Approved
0.6644	Remote Similarity	NPD1778	Approved
0.6642	Remote Similarity	NPD3020	Approved
0.6629	Remote Similarity	NPD6797	Phase 2
0.6629	Remote Similarity	NPD4481	Phase 3
0.6627	Remote Similarity	NPD5699	Approved
0.6626	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD8131	Suspended
0.6625	Remote Similarity	NPD5406	Approved
0.6625	Remote Similarity	NPD5408	Approved
0.6625	Remote Similarity	NPD5404	Approved
0.6625	Remote Similarity	NPD5405	Approved
0.6623	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6622	Remote Similarity	NPD8294	Approved
0.6622	Remote Similarity	NPD8377	Approved
0.6621	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD7315	Approved
0.6609	Remote Similarity	NPD3051	Approved
0.6607	Remote Similarity	NPD4380	Phase 2
0.6605	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6605	Remote Similarity	NPD1652	Phase 2
0.6604	Remote Similarity	NPD4538	Approved
0.6604	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6604	Remote Similarity	NPD4536	Approved
0.6599	Remote Similarity	NPD7328	Approved
0.6599	Remote Similarity	NPD7327	Approved
0.6598	Remote Similarity	NPD7874	Approved
0.6598	Remote Similarity	NPD7875	Clinical (unspecified phase)

Structure

CID96447 OpenBabel06191715432D 35 40 0 0 1 0 0 0 0 0999 V2000 2.9413 -0.8829 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 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 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 -6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 0.3693 0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0829 0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 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 2.2385 0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -0.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 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 -2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 2 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 2 0 0 0 0 0 0 0 0 0 1.6034 0.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5629 -0.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 0.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 0.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 O 0 0 0 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 1 18 1 0 0 0 0 3 27 1 0 0 0 0 4 7 1 0 0 0 0 4 19 2 0 0 0 0 5 8 2 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 7 22 2 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 13 29 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 21 1 0 0 0 0 15 28 1 0 0 0 0 16 26 1 0 0 0 0 16 34 1 0 0 0 0 17 29 1 0 0 0 0 17 33 1 0 0 0 0 18 30 2 0 0 0 0 18 33 1 0 0 0 0 20 28 1 6 0 0 0 21 29 1 6 0 0 0 22 31 1 0 0 0 0 23 26 1 1 0 0 0 23 27 1 0 0 0 0 24 26 1 6 0 0 0 24 35 1 0 0 0 0 25 19 1 6 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 26 2 1 1 0 0 0 27 28 1 6 0 0 0 28 12 1 6 0 0 0 29 32 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	53493986
ChEMBL	CHEMBL1824861
ZINC

Physicochemical Properties

Molecular Weight:	484.28
ALogP:	-1.0712
MLogP:	3.99
XLogP:	5.94
# Rotatable Bonds:	9
Polar Surface Area:	85.22
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	6
# Heavy Atoms:	35

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