NPASS Natural Product

Natural Product: NPC94781

Natural Product ID:	NPC94781
Common Name:	2-[(1R,3S,4As,10As)-9,10A-Dihydroxy-5,10-Dioxo-1-Propyl-1,3,4,4A-Tetrahydrobenzo[G]Isochromen-3-Yl]Acetic Acid
IUPAC Name:	2-[(1R,3S,4aS,10aS)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
Synonyms:
Molecular Formula:	C18H20O7
Standard InCHIKey:	LYPPSIGDDZKHMA-ZLXWJRTRSA-N
Standard InCHI:	InChI=1S/C18H20O7/c1-2-4-13-18(24)11(7-9(25-13)8-14(20)21)16(22)10-5-3-6-12(19)15(10)17(18)23/h3,5-6,9,11,13,19,24H,2,4,7-8H2,1H3,(H,20,21)/t9-,11+,13+,18-/m0/s1
Canonical SMILES:	CCC[C@H]1O[C@H](CC(=O)O)C[C@H]2[C@@]1(O)C(=O)c1c(C2=O)cccc1O
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
NPO33097	Streptomyces sp. RM-4-15	Species	Streptomycetaceae	Bacteria				PMID[23944931]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	>	80000	nM	2163456

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 NPC94781 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	236
0.1-0.2	931
0.2-0.3	1833
0.3-0.4	3542
0.4-0.5	6543
0.5-0.6	6234
0.6-0.7	4669
0.7-0.8	6233
0.8-0.85	563
0.85-0.9	100
0.9-0.95	2
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.979	High Similarity	NPC44378
0.979	High Similarity	NPC280753
0.9653	High Similarity	NPC120171
0.9388	High Similarity	NPC205918
0.9041	High Similarity	NPC103910
0.8993	High Similarity	NPC474310
0.8958	High Similarity	NPC114620
0.8958	High Similarity	NPC103337
0.8919	High Similarity	NPC285122
0.8896	High Similarity	NPC314795
0.8861	High Similarity	NPC471295
0.8851	High Similarity	NPC170055
0.8844	High Similarity	NPC21873
0.8836	High Similarity	NPC257003
0.8828	High Similarity	NPC295339
0.8824	High Similarity	NPC472890
0.8824	High Similarity	NPC3449
0.8824	High Similarity	NPC314257
0.8816	High Similarity	NPC115249
0.8816	High Similarity	NPC184284
0.8816	High Similarity	NPC76041
0.88	High Similarity	NPC470479
0.8792	High Similarity	NPC136878
0.8784	High Similarity	NPC29932
0.8784	High Similarity	NPC300684
0.8784	High Similarity	NPC48130
0.8784	High Similarity	NPC84568
0.8784	High Similarity	NPC218866
0.8776	High Similarity	NPC474300
0.8767	High Similarity	NPC32749
0.8767	High Similarity	NPC42262
0.8767	High Similarity	NPC220496
0.8767	High Similarity	NPC147542
0.8767	High Similarity	NPC327916
0.8767	High Similarity	NPC37992
0.8767	High Similarity	NPC241349
0.8766	High Similarity	NPC478027
0.8759	High Similarity	NPC61590
0.8758	High Similarity	NPC205172
0.8758	High Similarity	NPC137301
0.8758	High Similarity	NPC474824
0.8758	High Similarity	NPC478231
0.8758	High Similarity	NPC209393
0.8758	High Similarity	NPC218870
0.8758	High Similarity	NPC312482
0.8758	High Similarity	NPC182921
0.8758	High Similarity	NPC470408
0.8734	High Similarity	NPC470735
0.8734	High Similarity	NPC329647
0.8716	High Similarity	NPC476473
0.871	High Similarity	NPC472889
0.871	High Similarity	NPC478225
0.871	High Similarity	NPC208651
0.871	High Similarity	NPC29552
0.871	High Similarity	NPC206641
0.8701	High Similarity	NPC478221
0.8701	High Similarity	NPC478230
0.8701	High Similarity	NPC208173
0.8701	High Similarity	NPC170189
0.8701	High Similarity	NPC69043
0.8701	High Similarity	NPC82190
0.8701	High Similarity	NPC174599
0.8701	High Similarity	NPC192219
0.8699	High Similarity	NPC471602
0.8699	High Similarity	NPC476477
0.8699	High Similarity	NPC299405
0.8699	High Similarity	NPC306835
0.8699	High Similarity	NPC256463
0.8699	High Similarity	NPC216312
0.8699	High Similarity	NPC29771
0.8699	High Similarity	NPC111422
0.8684	High Similarity	NPC472891
0.8684	High Similarity	NPC315520
0.8667	High Similarity	NPC120536
0.8654	High Similarity	NPC470339
0.8645	High Similarity	NPC472050
0.8645	High Similarity	NPC474861
0.8645	High Similarity	NPC148323
0.8645	High Similarity	NPC283480
0.8639	High Similarity	NPC315578
0.8636	High Similarity	NPC474621
0.8636	High Similarity	NPC474622
0.863	High Similarity	NPC173980
0.863	High Similarity	NPC126739
0.863	High Similarity	NPC197666
0.8609	High Similarity	NPC81835
0.86	High Similarity	NPC474630
0.8599	High Similarity	NPC472055
0.8581	High Similarity	NPC317585
0.8581	High Similarity	NPC471456
0.8581	High Similarity	NPC471444
0.8571	High Similarity	NPC26924
0.8571	High Similarity	NPC474534
0.8571	High Similarity	NPC478224
0.8571	High Similarity	NPC474533
0.8562	High Similarity	NPC475407
0.8562	High Similarity	NPC56204
0.8552	High Similarity	NPC27407
0.8543	High Similarity	NPC202112
0.8543	High Similarity	NPC51513
0.8519	High Similarity	NPC478021
0.8516	High Similarity	NPC125487
0.8516	High Similarity	NPC281703
0.85	High Similarity	NPC478020
0.85	High Similarity	NPC478022
0.8493	Intermediate Similarity	NPC315275
0.8491	Intermediate Similarity	NPC97637
0.8491	Intermediate Similarity	NPC187934
0.8487	Intermediate Similarity	NPC119767
0.8487	Intermediate Similarity	NPC5568
0.8477	Intermediate Similarity	NPC474309
0.8472	Intermediate Similarity	NPC17843
0.8471	Intermediate Similarity	NPC246466
0.8471	Intermediate Similarity	NPC478226
0.8467	Intermediate Similarity	NPC143898
0.8466	Intermediate Similarity	NPC183441
0.8466	Intermediate Similarity	NPC294501
0.8462	Intermediate Similarity	NPC266469
0.8456	Intermediate Similarity	NPC130485
0.8452	Intermediate Similarity	NPC470340
0.8435	Intermediate Similarity	NPC301915
0.8435	Intermediate Similarity	NPC261292
0.8431	Intermediate Similarity	NPC112816
0.8431	Intermediate Similarity	NPC142846
0.8428	Intermediate Similarity	NPC477627
0.8425	Intermediate Similarity	NPC142027
0.8421	Intermediate Similarity	NPC147250
0.8421	Intermediate Similarity	NPC473023
0.8421	Intermediate Similarity	NPC63918
0.8421	Intermediate Similarity	NPC229264
0.8414	Intermediate Similarity	NPC171968
0.8411	Intermediate Similarity	NPC42540
0.8411	Intermediate Similarity	NPC89664
0.8411	Intermediate Similarity	NPC274085
0.8411	Intermediate Similarity	NPC151607
0.8411	Intermediate Similarity	NPC244691
0.8411	Intermediate Similarity	NPC471906
0.8411	Intermediate Similarity	NPC79627
0.84	Intermediate Similarity	NPC308572
0.8395	Intermediate Similarity	NPC473094
0.8392	Intermediate Similarity	NPC262819
0.8387	Intermediate Similarity	NPC215921
0.8387	Intermediate Similarity	NPC70016
0.8385	Intermediate Similarity	NPC191930
0.8385	Intermediate Similarity	NPC472049
0.8385	Intermediate Similarity	NPC478026
0.8378	Intermediate Similarity	NPC472403
0.8378	Intermediate Similarity	NPC221104
0.8378	Intermediate Similarity	NPC9121
0.8378	Intermediate Similarity	NPC177307
0.8377	Intermediate Similarity	NPC84142
0.8377	Intermediate Similarity	NPC478219
0.8367	Intermediate Similarity	NPC291454
0.8366	Intermediate Similarity	NPC472135
0.8366	Intermediate Similarity	NPC476821
0.8355	Intermediate Similarity	NPC83272
0.8355	Intermediate Similarity	NPC475923
0.8354	Intermediate Similarity	NPC473113
0.8354	Intermediate Similarity	NPC472620
0.8354	Intermediate Similarity	NPC270027
0.8345	Intermediate Similarity	NPC246693
0.8345	Intermediate Similarity	NPC242358
0.8345	Intermediate Similarity	NPC110609
0.8344	Intermediate Similarity	NPC473095
0.8344	Intermediate Similarity	NPC127857
0.8344	Intermediate Similarity	NPC478133
0.8344	Intermediate Similarity	NPC354984
0.8344	Intermediate Similarity	NPC99381
0.8344	Intermediate Similarity	NPC159721
0.8344	Intermediate Similarity	NPC175477
0.8344	Intermediate Similarity	NPC473096
0.8333	Intermediate Similarity	NPC472603
0.8333	Intermediate Similarity	NPC470842
0.8333	Intermediate Similarity	NPC167903
0.8333	Intermediate Similarity	NPC180944
0.8333	Intermediate Similarity	NPC470337
0.8333	Intermediate Similarity	NPC113608
0.8333	Intermediate Similarity	NPC470338
0.8333	Intermediate Similarity	NPC295646
0.8333	Intermediate Similarity	NPC51824
0.8333	Intermediate Similarity	NPC53649
0.8333	Intermediate Similarity	NPC268992
0.8323	Intermediate Similarity	NPC205766
0.8323	Intermediate Similarity	NPC164762
0.8323	Intermediate Similarity	NPC249181
0.8322	Intermediate Similarity	NPC767
0.8322	Intermediate Similarity	NPC247250
0.8313	Intermediate Similarity	NPC316457
0.8313	Intermediate Similarity	NPC117985
0.8313	Intermediate Similarity	NPC176246
0.8313	Intermediate Similarity	NPC317544
0.8312	Intermediate Similarity	NPC215711
0.8312	Intermediate Similarity	NPC73411
0.8311	Intermediate Similarity	NPC178467
0.8311	Intermediate Similarity	NPC471452
0.8311	Intermediate Similarity	NPC65837
0.8311	Intermediate Similarity	NPC474849
0.8311	Intermediate Similarity	NPC474771
0.8311	Intermediate Similarity	NPC149372
0.831	Intermediate Similarity	NPC3224

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC94781 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	256
0.1-0.2	778
0.2-0.3	1408
0.3-0.4	2464
0.4-0.5	2244
0.5-0.6	1316
0.6-0.7	509
0.7-0.8	179
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8274	Intermediate Similarity	NPD8150	Discontinued
0.8187	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD7075	Discontinued
0.8112	Intermediate Similarity	NPD1470	Approved
0.805	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD7473	Discontinued
0.7937	Intermediate Similarity	NPD7819	Suspended
0.7927	Intermediate Similarity	NPD6232	Discontinued
0.7911	Intermediate Similarity	NPD3226	Approved
0.7871	Intermediate Similarity	NPD3300	Phase 2
0.7862	Intermediate Similarity	NPD4380	Phase 2
0.7832	Intermediate Similarity	NPD1201	Approved
0.7829	Intermediate Similarity	NPD5408	Approved
0.7829	Intermediate Similarity	NPD5404	Approved
0.7829	Intermediate Similarity	NPD5405	Approved
0.7829	Intermediate Similarity	NPD5406	Approved
0.7826	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD6190	Approved
0.779	Intermediate Similarity	NPD8319	Approved
0.779	Intermediate Similarity	NPD8320	Phase 1
0.7784	Intermediate Similarity	NPD6535	Approved
0.7784	Intermediate Similarity	NPD6534	Approved
0.7778	Intermediate Similarity	NPD8312	Approved
0.7778	Intermediate Similarity	NPD8313	Approved
0.7778	Intermediate Similarity	NPD2346	Discontinued
0.7771	Intermediate Similarity	NPD2533	Approved
0.7771	Intermediate Similarity	NPD2534	Approved
0.7771	Intermediate Similarity	NPD2532	Approved
0.7764	Intermediate Similarity	NPD6801	Discontinued
0.7764	Intermediate Similarity	NPD1934	Approved
0.7763	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD6599	Discontinued
0.7746	Intermediate Similarity	NPD8434	Phase 2
0.7735	Intermediate Similarity	NPD7435	Discontinued
0.7727	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7707	Intermediate Similarity	NPD6799	Approved
0.7688	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7669	Intermediate Similarity	NPD5402	Approved
0.7669	Intermediate Similarity	NPD3817	Phase 2
0.7667	Intermediate Similarity	NPD6780	Approved
0.7667	Intermediate Similarity	NPD6782	Approved
0.7667	Intermediate Similarity	NPD6781	Approved
0.7667	Intermediate Similarity	NPD6777	Approved
0.7667	Intermediate Similarity	NPD6778	Approved
0.7667	Intermediate Similarity	NPD6779	Approved
0.7667	Intermediate Similarity	NPD6776	Approved
0.7658	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD7699	Phase 2
0.7654	Intermediate Similarity	NPD7700	Phase 2
0.7628	Intermediate Similarity	NPD4628	Phase 3
0.7622	Intermediate Similarity	NPD3882	Suspended
0.7622	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD6166	Phase 2
0.7619	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD943	Approved
0.76	Intermediate Similarity	NPD3764	Approved
0.7597	Intermediate Similarity	NPD2935	Discontinued
0.7595	Intermediate Similarity	NPD7390	Discontinued
0.7588	Intermediate Similarity	NPD5844	Phase 1
0.7576	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7557	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7545	Intermediate Similarity	NPD6959	Discontinued
0.7535	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD3751	Discontinued
0.7514	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2801	Approved
0.75	Intermediate Similarity	NPD1549	Phase 2
0.7487	Intermediate Similarity	NPD7874	Approved
0.7487	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD5494	Approved
0.7485	Intermediate Similarity	NPD7411	Suspended
0.747	Intermediate Similarity	NPD3749	Approved
0.7457	Intermediate Similarity	NPD6559	Discontinued
0.7455	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD5403	Approved
0.7452	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD230	Phase 1
0.7446	Intermediate Similarity	NPD7696	Phase 3
0.7446	Intermediate Similarity	NPD7697	Approved
0.7446	Intermediate Similarity	NPD7698	Approved
0.7436	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7427	Intermediate Similarity	NPD3818	Discontinued
0.7419	Intermediate Similarity	NPD1510	Phase 2
0.7419	Intermediate Similarity	NPD2799	Discontinued
0.7405	Intermediate Similarity	NPD8166	Discontinued
0.7405	Intermediate Similarity	NPD7871	Phase 2
0.7405	Intermediate Similarity	NPD7870	Phase 2
0.7399	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7399	Intermediate Similarity	NPD6797	Phase 2
0.7391	Intermediate Similarity	NPD1512	Approved
0.738	Intermediate Similarity	NPD7701	Phase 2
0.7362	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7356	Intermediate Similarity	NPD7251	Discontinued
0.7354	Intermediate Similarity	NPD7801	Approved
0.7341	Intermediate Similarity	NPD7074	Phase 3
0.7333	Intermediate Similarity	NPD6212	Phase 3
0.7333	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6213	Phase 3
0.7329	Intermediate Similarity	NPD5401	Approved
0.732	Intermediate Similarity	NPD6663	Approved
0.7314	Intermediate Similarity	NPD5028	Approved
0.7314	Intermediate Similarity	NPD4955	Approved
0.7314	Intermediate Similarity	NPD36	Approved
0.7314	Intermediate Similarity	NPD4954	Approved
0.7314	Intermediate Similarity	NPD5026	Approved
0.7314	Intermediate Similarity	NPD7808	Phase 3
0.7314	Intermediate Similarity	NPD5034	Approved
0.7312	Intermediate Similarity	NPD7236	Approved
0.731	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD9545	Approved
0.7308	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD3750	Approved
0.7296	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD5710	Approved
0.7294	Intermediate Similarity	NPD5711	Approved
0.7294	Intermediate Similarity	NPD3787	Discontinued
0.729	Intermediate Similarity	NPD1607	Approved
0.7289	Intermediate Similarity	NPD1465	Phase 2
0.7285	Intermediate Similarity	NPD5736	Approved
0.7283	Intermediate Similarity	NPD7054	Approved
0.7273	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD4060	Phase 1
0.7273	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD1240	Approved
0.7267	Intermediate Similarity	NPD1164	Approved
0.7267	Intermediate Similarity	NPD1511	Approved
0.7261	Intermediate Similarity	NPD2796	Approved
0.7257	Intermediate Similarity	NPD5030	Phase 2
0.7256	Intermediate Similarity	NPD7458	Discontinued
0.7255	Intermediate Similarity	NPD2313	Discontinued
0.7247	Intermediate Similarity	NPD5037	Approved
0.7247	Intermediate Similarity	NPD5038	Approved
0.7241	Intermediate Similarity	NPD7472	Approved
0.7222	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD6234	Discontinued
0.7202	Intermediate Similarity	NPD7768	Phase 2
0.7191	Intermediate Similarity	NPD5036	Approved
0.7172	Intermediate Similarity	NPD9493	Approved
0.7159	Intermediate Similarity	NPD7685	Pre-registration
0.7159	Intermediate Similarity	NPD8368	Discontinued
0.7158	Intermediate Similarity	NPD8151	Discontinued
0.7153	Intermediate Similarity	NPD2629	Approved
0.7152	Intermediate Similarity	NPD6100	Approved
0.7152	Intermediate Similarity	NPD6099	Approved
0.7152	Intermediate Similarity	NPD1551	Phase 2
0.7126	Intermediate Similarity	NPD37	Approved
0.7126	Intermediate Similarity	NPD7799	Discontinued
0.7115	Intermediate Similarity	NPD6355	Discontinued
0.7115	Intermediate Similarity	NPD447	Suspended
0.7112	Intermediate Similarity	NPD6823	Phase 2
0.7107	Intermediate Similarity	NPD1471	Phase 3
0.7107	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD2344	Approved
0.7107	Intermediate Similarity	NPD5762	Approved
0.7107	Intermediate Similarity	NPD7266	Discontinued
0.7107	Intermediate Similarity	NPD5763	Approved
0.7105	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD2798	Approved
0.7101	Intermediate Similarity	NPD4967	Phase 2
0.7101	Intermediate Similarity	NPD4966	Approved
0.7101	Intermediate Similarity	NPD4965	Approved
0.7095	Intermediate Similarity	NPD2932	Approved
0.7095	Intermediate Similarity	NPD3019	Approved
0.7091	Intermediate Similarity	NPD7239	Suspended
0.7089	Intermediate Similarity	NPD7033	Discontinued
0.7081	Intermediate Similarity	NPD7003	Approved
0.7079	Intermediate Similarity	NPD5035	Approved
0.7073	Intermediate Similarity	NPD6273	Approved
0.7067	Intermediate Similarity	NPD9269	Phase 2
0.7062	Intermediate Similarity	NPD5031	Approved
0.7062	Intermediate Similarity	NPD5027	Approved
0.7062	Intermediate Similarity	NPD5029	Approved
0.7039	Intermediate Similarity	NPD8407	Phase 2
0.7032	Intermediate Similarity	NPD6798	Discontinued
0.7029	Intermediate Similarity	NPD7228	Approved
0.7018	Intermediate Similarity	NPD919	Approved
0.7006	Intermediate Similarity	NPD5953	Discontinued
0.7	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD7783	Phase 2
0.6982	Remote Similarity	NPD5761	Phase 2
0.6982	Remote Similarity	NPD5760	Phase 2
0.6981	Remote Similarity	NPD3748	Approved
0.6978	Remote Similarity	NPD8360	Approved
0.6978	Remote Similarity	NPD8361	Approved
0.6972	Remote Similarity	NPD9266	Approved
0.6972	Remote Similarity	NPD74	Approved
0.6968	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD6765	Approved
0.6966	Remote Similarity	NPD6764	Approved
0.6954	Remote Similarity	NPD1608	Approved
0.6954	Remote Similarity	NPD7184	Clinical (unspecified phase)

Structure

NPC94781 OpenBabel07101719242D 25 27 0 0 1 0 0 0 0 0999 V2000 -0.0000 -3.0000 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 3.4641 1.0000 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 2.5981 1.5000 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 -0.8660 1.5000 0.0000 C 0 0 0 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 -1.7321 1.0000 0.0000 C 0 0 1 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 1.0000 0.0000 C 0 0 2 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 -0.5000 0.0000 C 0 0 2 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 1.7321 -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 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 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 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 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 9 8 1 6 0 0 0 9 25 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 6 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 18 1 1 0 0 0 13 25 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 16 22 2 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	73355114
ChEMBL	CHEMBL2409151
ZINC

Physicochemical Properties

Molecular Weight:	348.12
ALogP:	-2.6068
MLogP:	2.67
XLogP:	0.431
# Rotatable Bonds:	8
Polar Surface Area:	121.13
# H-Bond Aceptor:	6
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	25

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