NPASS Natural Product

Natural Product: NPC471639

Natural Product ID:	NPC471639
Common Name:	(-)-Methyl 2-(2-((6R)-Acetoxyheptyl)-7-Methoxy-4-Oxochroman-5-Yl)Acetate
IUPAC Name:	methyl 2-[2-[(6R)-6-acetyloxyheptyl]-7-methoxy-4-oxo-2,3-dihydrochromen-5-yl]acetate
Synonyms:
Molecular Formula:	C22H30O7
Standard InCHIKey:	MQTUQRYXMJDNHJ-XPCCGILXSA-N
Standard InCHI:	InChI=1S/C22H30O7/c1-14(28-15(2)23)8-6-5-7-9-17-12-19(24)22-16(11-21(25)27-4)10-18(26-3)13-20(22)29-17/h10,13-14,17H,5-9,11-12H2,1-4H3/t14-,17?/m1/s1
Canonical SMILES:	COC(=O)Cc1cc(OC)cc2c1C(=O)CC(O2)CCCCC[C@H](OC(=O)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
NPO33175	Pestalotiopsis sp.	Species	Sporocadaceae	Eukaryota				PMID[24168147]

Biological Activity

Activity Type	# Activity
MIC	4

Activity Type	# Activity
Organism	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	>	500	ug/ml	18817444
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	500	ug/ml	20624681
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	>	500	ug/ml	18088097
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	500	ug/ml	18088097

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 NPC471639 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	274
0.1-0.2	1213
0.2-0.3	2405
0.3-0.4	5328
0.4-0.5	7786
0.5-0.6	2871
0.6-0.7	4416
0.7-0.8	4727
0.8-0.85	1546
0.85-0.9	294
0.9-0.95	26
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC471643
0.9781	High Similarity	NPC471644
0.9781	High Similarity	NPC471640
0.9371	High Similarity	NPC240253
0.9371	High Similarity	NPC471642
0.9371	High Similarity	NPC240622
0.9371	High Similarity	NPC471641
0.9357	High Similarity	NPC469579
0.9296	High Similarity	NPC312789
0.9161	High Similarity	NPC472034
0.9155	High Similarity	NPC469542
0.9155	High Similarity	NPC472006
0.9149	High Similarity	NPC67650
0.9149	High Similarity	NPC1704
0.911	High Similarity	NPC60413
0.9097	High Similarity	NPC472033
0.9097	High Similarity	NPC473927
0.9091	High Similarity	NPC470932
0.9091	High Similarity	NPC184702
0.9085	High Similarity	NPC297985
0.9048	High Similarity	NPC473732
0.9041	High Similarity	NPC6923
0.9034	High Similarity	NPC472036
0.9028	High Similarity	NPC134621
0.9028	High Similarity	NPC473692
0.9021	High Similarity	NPC478202
0.9021	High Similarity	NPC51106
0.9014	High Similarity	NPC313123
0.9014	High Similarity	NPC478217
0.8993	High Similarity	NPC470844
0.8986	High Similarity	NPC475116
0.8966	High Similarity	NPC237208
0.8966	High Similarity	NPC107625
0.8958	High Similarity	NPC95123
0.8958	High Similarity	NPC66404
0.8951	High Similarity	NPC474385
0.8936	High Similarity	NPC472602
0.8936	High Similarity	NPC191835
0.8929	High Similarity	NPC99854
0.8905	High Similarity	NPC473271
0.8897	High Similarity	NPC294365
0.8897	High Similarity	NPC171656
0.8897	High Similarity	NPC29577
0.8889	High Similarity	NPC215451
0.8889	High Similarity	NPC310340
0.8889	High Similarity	NPC277369
0.8881	High Similarity	NPC478201
0.8881	High Similarity	NPC307990
0.8881	High Similarity	NPC53649
0.8881	High Similarity	NPC472035
0.8881	High Similarity	NPC475730
0.8881	High Similarity	NPC472603
0.8881	High Similarity	NPC16455
0.8873	High Similarity	NPC57380
0.8865	High Similarity	NPC70380
0.8865	High Similarity	NPC65837
0.8865	High Similarity	NPC268081
0.8865	High Similarity	NPC135837
0.8865	High Similarity	NPC474771
0.8865	High Similarity	NPC149372
0.8865	High Similarity	NPC178467
0.8865	High Similarity	NPC474849
0.8851	High Similarity	NPC474660
0.8844	High Similarity	NPC153417
0.8836	High Similarity	NPC267509
0.8828	High Similarity	NPC86373
0.8828	High Similarity	NPC189650
0.8828	High Similarity	NPC210425
0.8828	High Similarity	NPC277426
0.8828	High Similarity	NPC280404
0.8819	High Similarity	NPC105648
0.8819	High Similarity	NPC96692
0.8819	High Similarity	NPC250755
0.8819	High Similarity	NPC22467
0.8811	High Similarity	NPC136095
0.8811	High Similarity	NPC472600
0.8811	High Similarity	NPC472601
0.8803	High Similarity	NPC94248
0.8803	High Similarity	NPC475974
0.8803	High Similarity	NPC478200
0.8803	High Similarity	NPC259685
0.8803	High Similarity	NPC212693
0.8803	High Similarity	NPC33144
0.8803	High Similarity	NPC253616
0.88	High Similarity	NPC472799
0.8794	High Similarity	NPC235115
0.8792	High Similarity	NPC133856
0.8792	High Similarity	NPC232645
0.8792	High Similarity	NPC72958
0.8792	High Similarity	NPC70016
0.8792	High Similarity	NPC215921
0.8784	High Similarity	NPC291049
0.8784	High Similarity	NPC233267
0.8784	High Similarity	NPC4423
0.8784	High Similarity	NPC473978
0.8784	High Similarity	NPC77325
0.8784	High Similarity	NPC270160
0.8784	High Similarity	NPC237440
0.8776	High Similarity	NPC52106
0.8776	High Similarity	NPC210320
0.8776	High Similarity	NPC14098
0.8767	High Similarity	NPC32470
0.8759	High Similarity	NPC473907
0.8759	High Similarity	NPC73028
0.8759	High Similarity	NPC159721
0.875	High Similarity	NPC171094
0.875	High Similarity	NPC275734
0.875	High Similarity	NPC472605
0.875	High Similarity	NPC158634
0.875	High Similarity	NPC220106
0.875	High Similarity	NPC470856
0.875	High Similarity	NPC472604
0.8742	High Similarity	NPC89625
0.8742	High Similarity	NPC149618
0.8741	High Similarity	NPC268052
0.8741	High Similarity	NPC36414
0.8741	High Similarity	NPC92655
0.8741	High Similarity	NPC32360
0.8733	High Similarity	NPC87708
0.8733	High Similarity	NPC474843
0.8733	High Similarity	NPC273483
0.8732	High Similarity	NPC254741
0.8725	High Similarity	NPC158866
0.8725	High Similarity	NPC150928
0.8725	High Similarity	NPC473466
0.8725	High Similarity	NPC475460
0.8725	High Similarity	NPC470107
0.8723	High Similarity	NPC180905
0.8723	High Similarity	NPC125269
0.8723	High Similarity	NPC182496
0.8718	High Similarity	NPC472895
0.8716	High Similarity	NPC106328
0.8716	High Similarity	NPC37139
0.8716	High Similarity	NPC73411
0.8716	High Similarity	NPC35150
0.8716	High Similarity	NPC105415
0.8716	High Similarity	NPC215711
0.8707	High Similarity	NPC24136
0.8707	High Similarity	NPC471346
0.8707	High Similarity	NPC187282
0.8707	High Similarity	NPC290133
0.8699	High Similarity	NPC27106
0.8699	High Similarity	NPC210966
0.8699	High Similarity	NPC478203
0.8699	High Similarity	NPC42540
0.8699	High Similarity	NPC151607
0.8699	High Similarity	NPC126882
0.8696	High Similarity	NPC473894
0.8686	High Similarity	NPC49852
0.8686	High Similarity	NPC475496
0.8684	High Similarity	NPC474983
0.8681	High Similarity	NPC140890
0.8681	High Similarity	NPC109007
0.8681	High Similarity	NPC472515
0.8681	High Similarity	NPC11566
0.8671	High Similarity	NPC177307
0.8671	High Similarity	NPC103001
0.8671	High Similarity	NPC472403
0.8671	High Similarity	NPC9121
0.8662	High Similarity	NPC242712
0.8658	High Similarity	NPC164299
0.8658	High Similarity	NPC476684
0.8652	High Similarity	NPC247743
0.8649	High Similarity	NPC12305
0.8649	High Similarity	NPC470511
0.8639	High Similarity	NPC316535
0.8639	High Similarity	NPC257558
0.863	High Similarity	NPC472610
0.863	High Similarity	NPC471731
0.8621	High Similarity	NPC90411
0.8621	High Similarity	NPC110228
0.8621	High Similarity	NPC6407
0.8621	High Similarity	NPC188243
0.8621	High Similarity	NPC182421
0.8618	High Similarity	NPC16082
0.8618	High Similarity	NPC471746
0.8618	High Similarity	NPC82592
0.8618	High Similarity	NPC67396
0.8611	High Similarity	NPC105456
0.8611	High Similarity	NPC88269
0.8611	High Similarity	NPC474655
0.8611	High Similarity	NPC139634
0.8609	High Similarity	NPC167903
0.8609	High Similarity	NPC217447
0.8601	High Similarity	NPC470397
0.8601	High Similarity	NPC71256
0.8601	High Similarity	NPC470398
0.86	High Similarity	NPC469670
0.86	High Similarity	NPC469619
0.86	High Similarity	NPC295036
0.86	High Similarity	NPC309979
0.86	High Similarity	NPC307780
0.86	High Similarity	NPC180351
0.8592	High Similarity	NPC27407
0.8592	High Similarity	NPC144027
0.8592	High Similarity	NPC236974
0.8591	High Similarity	NPC172329
0.8591	High Similarity	NPC476342
0.8591	High Similarity	NPC2569
0.8582	High Similarity	NPC203817

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471639 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	281
0.1-0.2	948
0.2-0.3	1602
0.3-0.4	2459
0.4-0.5	1982
0.5-0.6	1205
0.6-0.7	476
0.7-0.8	174
0.8-0.85	30
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8926	High Similarity	NPD7819	Suspended
0.8741	High Similarity	NPD970	Clinical (unspecified phase)
0.8732	High Similarity	NPD2796	Approved
0.8543	High Similarity	NPD7411	Suspended
0.8446	Intermediate Similarity	NPD6799	Approved
0.8431	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8414	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8414	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8403	Intermediate Similarity	NPD3748	Approved
0.8389	Intermediate Similarity	NPD2532	Approved
0.8389	Intermediate Similarity	NPD2534	Approved
0.8389	Intermediate Similarity	NPD2533	Approved
0.8377	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8356	Intermediate Similarity	NPD1549	Phase 2
0.8355	Intermediate Similarity	NPD6599	Discontinued
0.8312	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8299	Intermediate Similarity	NPD1243	Approved
0.8269	Intermediate Similarity	NPD7075	Discontinued
0.8258	Intermediate Similarity	NPD3817	Phase 2
0.8247	Intermediate Similarity	NPD1934	Approved
0.8228	Intermediate Similarity	NPD6959	Discontinued
0.8187	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8165	Intermediate Similarity	NPD5494	Approved
0.8158	Intermediate Similarity	NPD920	Approved
0.8146	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8133	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD6801	Discontinued
0.8121	Intermediate Similarity	NPD3750	Approved
0.8112	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8054	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8038	Intermediate Similarity	NPD3749	Approved
0.8027	Intermediate Similarity	NPD1510	Phase 2
0.8026	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD1240	Approved
0.7987	Intermediate Similarity	NPD919	Approved
0.7975	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7972	Intermediate Similarity	NPD6832	Phase 2
0.7935	Intermediate Similarity	NPD3226	Approved
0.7927	Intermediate Similarity	NPD5844	Phase 1
0.7925	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7891	Intermediate Similarity	NPD1607	Approved
0.7885	Intermediate Similarity	NPD4380	Phase 2
0.7862	Intermediate Similarity	NPD7768	Phase 2
0.7862	Intermediate Similarity	NPD3882	Suspended
0.7853	Intermediate Similarity	NPD6166	Phase 2
0.7853	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7853	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD1551	Phase 2
0.7848	Intermediate Similarity	NPD2801	Approved
0.7843	Intermediate Similarity	NPD1511	Approved
0.784	Intermediate Similarity	NPD6232	Discontinued
0.784	Intermediate Similarity	NPD5711	Approved
0.784	Intermediate Similarity	NPD5710	Approved
0.7823	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD2800	Approved
0.7806	Intermediate Similarity	NPD5403	Approved
0.7805	Intermediate Similarity	NPD7473	Discontinued
0.78	Intermediate Similarity	NPD2346	Discontinued
0.7799	Intermediate Similarity	NPD5402	Approved
0.7792	Intermediate Similarity	NPD5401	Approved
0.7792	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD2799	Discontinued
0.7778	Intermediate Similarity	NPD1247	Approved
0.7771	Intermediate Similarity	NPD7074	Phase 3
0.7763	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7763	Intermediate Similarity	NPD4628	Phase 3
0.7763	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7762	Intermediate Similarity	NPD3267	Approved
0.7762	Intermediate Similarity	NPD3266	Approved
0.7742	Intermediate Similarity	NPD1512	Approved
0.7733	Intermediate Similarity	NPD6099	Approved
0.7733	Intermediate Similarity	NPD2935	Discontinued
0.7733	Intermediate Similarity	NPD6100	Approved
0.773	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7714	Intermediate Similarity	NPD17	Approved
0.7711	Intermediate Similarity	NPD7054	Approved
0.7697	Intermediate Similarity	NPD2654	Approved
0.7692	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD3926	Phase 2
0.7665	Intermediate Similarity	NPD7472	Approved
0.7651	Intermediate Similarity	NPD3818	Discontinued
0.7633	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7625	Intermediate Similarity	NPD1465	Phase 2
0.7619	Intermediate Similarity	NPD6797	Phase 2
0.7619	Intermediate Similarity	NPD1296	Phase 2
0.7619	Intermediate Similarity	NPD3268	Approved
0.7605	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD1019	Discontinued
0.7574	Intermediate Similarity	NPD7251	Discontinued
0.7574	Intermediate Similarity	NPD6559	Discontinued
0.7566	Intermediate Similarity	NPD1471	Phase 3
0.7564	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7552	Intermediate Similarity	NPD1608	Approved
0.7552	Intermediate Similarity	NPD9717	Approved
0.7545	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD6651	Approved
0.753	Intermediate Similarity	NPD2403	Approved
0.7529	Intermediate Similarity	NPD7808	Phase 3
0.7518	Intermediate Similarity	NPD5691	Approved
0.7515	Intermediate Similarity	NPD5953	Discontinued
0.7515	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD6808	Phase 2
0.7484	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7469	Intermediate Similarity	NPD5353	Approved
0.7467	Intermediate Similarity	NPD1933	Approved
0.7467	Intermediate Similarity	NPD230	Phase 1
0.7455	Intermediate Similarity	NPD7199	Phase 2
0.7439	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD7033	Discontinued
0.741	Intermediate Similarity	NPD7229	Phase 3
0.7397	Intermediate Similarity	NPD1203	Approved
0.7396	Intermediate Similarity	NPD7286	Phase 2
0.7391	Intermediate Similarity	NPD5890	Approved
0.7391	Intermediate Similarity	NPD5889	Approved
0.7383	Intermediate Similarity	NPD411	Approved
0.7383	Intermediate Similarity	NPD2313	Discontinued
0.7383	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD4288	Approved
0.7361	Intermediate Similarity	NPD422	Phase 1
0.7351	Intermediate Similarity	NPD5124	Phase 1
0.7351	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD447	Suspended
0.7347	Intermediate Similarity	NPD2798	Approved
0.7338	Intermediate Similarity	NPD2344	Approved
0.7338	Intermediate Similarity	NPD1241	Discontinued
0.731	Intermediate Similarity	NPD3972	Approved
0.7305	Intermediate Similarity	NPD3787	Discontinued
0.7296	Intermediate Similarity	NPD6273	Approved
0.7288	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD4307	Phase 2
0.7285	Intermediate Similarity	NPD2979	Phase 3
0.7279	Intermediate Similarity	NPD2797	Approved
0.7278	Intermediate Similarity	NPD7390	Discontinued
0.7273	Intermediate Similarity	NPD2438	Suspended
0.7262	Intermediate Similarity	NPD5242	Approved
0.7261	Intermediate Similarity	NPD3887	Approved
0.7248	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD4908	Phase 1
0.7241	Intermediate Similarity	NPD1281	Approved
0.7239	Intermediate Similarity	NPD37	Approved
0.7237	Intermediate Similarity	NPD6355	Discontinued
0.7235	Intermediate Similarity	NPD3751	Discontinued
0.7225	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD1778	Approved
0.7222	Intermediate Similarity	NPD4626	Approved
0.7222	Intermediate Similarity	NPD6585	Discontinued
0.7219	Intermediate Similarity	NPD8032	Phase 2
0.7219	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD4966	Approved
0.7212	Intermediate Similarity	NPD4965	Approved
0.7212	Intermediate Similarity	NPD4967	Phase 2
0.7211	Intermediate Similarity	NPD1876	Approved
0.7203	Intermediate Similarity	NPD9545	Approved
0.7198	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD8313	Approved
0.7184	Intermediate Similarity	NPD8312	Approved
0.7178	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD943	Approved
0.7171	Intermediate Similarity	NPD3142	Approved
0.7171	Intermediate Similarity	NPD3140	Approved
0.7161	Intermediate Similarity	NPD4477	Approved
0.7161	Intermediate Similarity	NPD4476	Approved
0.7153	Intermediate Similarity	NPD1651	Approved
0.7152	Intermediate Similarity	NPD2309	Approved
0.7152	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD6798	Discontinued
0.7143	Intermediate Similarity	NPD8285	Discontinued
0.7143	Intermediate Similarity	NPD4749	Approved
0.7134	Intermediate Similarity	NPD1652	Phase 2
0.7126	Intermediate Similarity	NPD6234	Discontinued
0.7123	Intermediate Similarity	NPD1610	Phase 2
0.7097	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD4308	Phase 3
0.7095	Intermediate Similarity	NPD1283	Approved
0.7095	Intermediate Similarity	NPD3225	Approved
0.7086	Intermediate Similarity	NPD4625	Phase 3
0.7079	Intermediate Similarity	NPD4287	Approved
0.707	Intermediate Similarity	NPD2897	Discontinued
0.7069	Intermediate Similarity	NPD6104	Discontinued
0.7063	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD9493	Approved
0.7062	Intermediate Similarity	NPD8434	Phase 2
0.7059	Intermediate Similarity	NPD4060	Phase 1
0.7055	Intermediate Similarity	NPD3496	Discontinued
0.7051	Intermediate Similarity	NPD5406	Approved
0.7051	Intermediate Similarity	NPD5404	Approved
0.7051	Intermediate Similarity	NPD5408	Approved
0.7051	Intermediate Similarity	NPD2531	Phase 2
0.7051	Intermediate Similarity	NPD5405	Approved
0.7039	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD3764	Approved
0.7035	Intermediate Similarity	NPD7177	Discontinued
0.7034	Intermediate Similarity	NPD5585	Approved
0.703	Intermediate Similarity	NPD6279	Approved
0.703	Intermediate Similarity	NPD6280	Approved
0.7017	Intermediate Similarity	NPD4363	Phase 3
0.7017	Intermediate Similarity	NPD4360	Phase 2
0.7006	Intermediate Similarity	NPD2355	Clinical (unspecified phase)

Structure

NPC471639 OpenBabel07101718192D 29 30 0 0 1 0 0 0 0 0999 V2000 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 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 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 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 -1.7321 0.0000 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 -3.0000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 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 -0.5000 0.0000 C 0 0 3 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 -2.0000 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 2.5981 -3.5000 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 1.5000 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 2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 -4.3301 1.5000 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 2 15 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 1 1 6 0 0 0 14 28 1 0 0 0 0 15 23 2 0 0 0 0 15 28 1 0 0 0 0 16 22 1 0 0 0 0 17 29 1 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 19 24 2 0 0 0 0 20 22 2 0 0 0 0 20 29 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	72946054
ChEMBL	CHEMBL3086812
ZINC

Physicochemical Properties

Molecular Weight:	406.20
ALogP:	-1.9596
MLogP:	3.11
XLogP:	3.109
# Rotatable Bonds:	16
Polar Surface Area:	88.13
# H-Bond Aceptor:	5
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	29

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