NPASS Natural Product

Natural Product: NPC40033

Natural Product ID:	NPC40033
Common Name:	(2S)-6-(Gamma,Gamma-Dimethylallyl)-3',4'-Dimethoxy-6'',6''-Dimethylpyran[2'',3'':7,8]Flavanone
IUPAC Name:	(2S)-2-(3,4-dimethoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
Synonyms:
Molecular Formula:	C27H30O5
Standard InCHIKey:	KJBZFWLVOZNDBN-QHCPKHFHSA-N
Standard InCHI:	InChI=1S/C27H30O5/c1-16(2)7-8-18-13-20-21(28)15-23(17-9-10-22(29-5)24(14-17)30-6)31-26(20)19-11-12-27(3,4)32-25(18)19/h7,9-14,23H,8,15H2,1-6H3/t23-/m0/s1
Canonical SMILES:	COc1cc(ccc1OC)[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1c(c2)CC=C(C)C)(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
NPO26220	Lonchocarpus utilis	Species	Fabaceae	Eukaryota	Root			PMID[10075742]
NPO4562	Lonchocarpus urucu	Species	Fabaceae	Eukaryota	Root			PMID[10075742]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	1
Individual Protein	1
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	2600	nM	10075742
NPT2680	Individual Protein	Ornithine decarboxylase	Homo sapiens	IC50	=	2300	nM	10075742
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	5700	nM	10075742
NPT2	Others	Unspecified		IC50	=	5100	nM	10075742

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 NPC40033 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	352
0.1-0.2	1262
0.2-0.3	2451
0.3-0.4	6415
0.4-0.5	6697
0.5-0.6	2510
0.6-0.7	3585
0.7-0.8	4361
0.8-0.85	1785
0.85-0.9	1235
0.9-0.95	225
0.95-1	11

Similarity Score	Similarity Level	Natural Product ID
0.9726	High Similarity	NPC5840
0.9726	High Similarity	NPC189270
0.9724	High Similarity	NPC476342
0.96	High Similarity	NPC473272
0.96	High Similarity	NPC284820
0.9595	High Similarity	NPC166201
0.9539	High Similarity	NPC165549
0.9539	High Similarity	NPC34376
0.953	High Similarity	NPC472408
0.953	High Similarity	NPC128961
0.9517	High Similarity	NPC471590
0.9474	High Similarity	NPC475784
0.9474	High Similarity	NPC192686
0.9474	High Similarity	NPC119209
0.9474	High Similarity	NPC118256
0.947	High Similarity	NPC78071
0.947	High Similarity	NPC19097
0.9448	High Similarity	NPC113089
0.9448	High Similarity	NPC293201
0.9412	High Similarity	NPC474038
0.9408	High Similarity	NPC187792
0.9404	High Similarity	NPC180340
0.9388	High Similarity	NPC470511
0.9384	High Similarity	NPC136278
0.9379	High Similarity	NPC70853
0.9379	High Similarity	NPC9966
0.9379	High Similarity	NPC476054
0.9351	High Similarity	NPC474033
0.9351	High Similarity	NPC474034
0.9346	High Similarity	NPC477164
0.9346	High Similarity	NPC298093
0.9342	High Similarity	NPC52889
0.9342	High Similarity	NPC27337
0.9342	High Similarity	NPC291508
0.9338	High Similarity	NPC226025
0.9324	High Similarity	NPC10304
0.9324	High Similarity	NPC63256
0.931	High Similarity	NPC185607
0.931	High Similarity	NPC29536
0.929	High Similarity	NPC186686
0.929	High Similarity	NPC472625
0.9286	High Similarity	NPC134783
0.9286	High Similarity	NPC26326
0.9286	High Similarity	NPC471210
0.9286	High Similarity	NPC472632
0.9281	High Similarity	NPC74178
0.9281	High Similarity	NPC204879
0.9281	High Similarity	NPC113055
0.9281	High Similarity	NPC473990
0.9281	High Similarity	NPC184755
0.9276	High Similarity	NPC278778
0.9276	High Similarity	NPC291878
0.9276	High Similarity	NPC155063
0.9276	High Similarity	NPC35038
0.9276	High Similarity	NPC195796
0.9262	High Similarity	NPC164299
0.9262	High Similarity	NPC238366
0.9257	High Similarity	NPC299923
0.9257	High Similarity	NPC205522
0.9241	High Similarity	NPC472409
0.9226	High Similarity	NPC476247
0.9226	High Similarity	NPC83922
0.9226	High Similarity	NPC474150
0.9226	High Similarity	NPC472448
0.9226	High Similarity	NPC474162
0.9221	High Similarity	NPC174953
0.9221	High Similarity	NPC328102
0.9221	High Similarity	NPC472624
0.9216	High Similarity	NPC472598
0.9216	High Similarity	NPC476981
0.9216	High Similarity	NPC471209
0.9216	High Similarity	NPC474055
0.9216	High Similarity	NPC218313
0.9216	High Similarity	NPC474681
0.9211	High Similarity	NPC45849
0.9211	High Similarity	NPC234255
0.9211	High Similarity	NPC470327
0.9211	High Similarity	NPC200761
0.9211	High Similarity	NPC477503
0.92	High Similarity	NPC472633
0.92	High Similarity	NPC338131
0.9189	High Similarity	NPC231013
0.9189	High Similarity	NPC216314
0.9189	High Similarity	NPC120924
0.9189	High Similarity	NPC106461
0.9189	High Similarity	NPC110639
0.9189	High Similarity	NPC215932
0.9189	High Similarity	NPC195919
0.9189	High Similarity	NPC14958
0.9189	High Similarity	NPC310259
0.9189	High Similarity	NPC40818
0.9184	High Similarity	NPC59522
0.9177	High Similarity	NPC288813
0.9172	High Similarity	NPC173292
0.9172	High Similarity	NPC272502
0.9172	High Similarity	NPC11566
0.9172	High Similarity	NPC120593
0.9172	High Similarity	NPC43319
0.9167	High Similarity	NPC124038
0.9161	High Similarity	NPC167678
0.9161	High Similarity	NPC471212
0.9161	High Similarity	NPC472634
0.9161	High Similarity	NPC29876
0.9161	High Similarity	NPC471211
0.9156	High Similarity	NPC53545
0.9156	High Similarity	NPC117418
0.915	High Similarity	NPC6633
0.915	High Similarity	NPC5322
0.915	High Similarity	NPC472626
0.915	High Similarity	NPC248299
0.915	High Similarity	NPC282307
0.915	High Similarity	NPC209614
0.915	High Similarity	NPC471985
0.915	High Similarity	NPC170026
0.915	High Similarity	NPC472455
0.915	High Similarity	NPC133970
0.915	High Similarity	NPC470328
0.9145	High Similarity	NPC223701
0.9145	High Similarity	NPC74924
0.9145	High Similarity	NPC7989
0.9145	High Similarity	NPC186507
0.9145	High Similarity	NPC192083
0.9145	High Similarity	NPC213896
0.9145	High Similarity	NPC472583
0.9145	High Similarity	NPC18727
0.9128	High Similarity	NPC85233
0.9122	High Similarity	NPC171656
0.9114	High Similarity	NPC8965
0.9114	High Similarity	NPC218226
0.9114	High Similarity	NPC150131
0.9108	High Similarity	NPC62261
0.9108	High Similarity	NPC475369
0.9108	High Similarity	NPC293319
0.9108	High Similarity	NPC300053
0.9108	High Similarity	NPC108433
0.9103	High Similarity	NPC18284
0.9103	High Similarity	NPC273021
0.9103	High Similarity	NPC302741
0.9103	High Similarity	NPC472635
0.9103	High Similarity	NPC229632
0.9103	High Similarity	NPC475144
0.9103	High Similarity	NPC261470
0.9097	High Similarity	NPC287328
0.9097	High Similarity	NPC204290
0.9097	High Similarity	NPC472630
0.9097	High Similarity	NPC476980
0.9097	High Similarity	NPC299436
0.9097	High Similarity	NPC474960
0.9097	High Similarity	NPC472631
0.9097	High Similarity	NPC282009
0.9097	High Similarity	NPC36217
0.9091	High Similarity	NPC223787
0.9091	High Similarity	NPC67876
0.9091	High Similarity	NPC310206
0.9085	High Similarity	NPC31018
0.9085	High Similarity	NPC168247
0.9085	High Similarity	NPC472280
0.9085	High Similarity	NPC321779
0.9085	High Similarity	NPC255807
0.9085	High Similarity	NPC117992
0.9085	High Similarity	NPC200246
0.9085	High Similarity	NPC477530
0.9085	High Similarity	NPC471746
0.9085	High Similarity	NPC152951
0.9085	High Similarity	NPC256925
0.9085	High Similarity	NPC230149
0.9085	High Similarity	NPC57674
0.9085	High Similarity	NPC37392
0.9079	High Similarity	NPC219582
0.9079	High Similarity	NPC106976
0.9079	High Similarity	NPC236637
0.9079	High Similarity	NPC471982
0.9079	High Similarity	NPC302950
0.9079	High Similarity	NPC237994
0.9079	High Similarity	NPC68882
0.9067	High Similarity	NPC261548
0.9067	High Similarity	NPC195202
0.906	High Similarity	NPC283002
0.906	High Similarity	NPC302408
0.9057	High Similarity	NPC152477
0.9054	High Similarity	NPC182842
0.9054	High Similarity	NPC23955
0.9051	High Similarity	NPC471213
0.9051	High Similarity	NPC128293
0.9051	High Similarity	NPC119589
0.9048	High Similarity	NPC52576
0.9038	High Similarity	NPC142252
0.9038	High Similarity	NPC259456
0.9038	High Similarity	NPC471499
0.9038	High Similarity	NPC234644
0.9038	High Similarity	NPC57715
0.9038	High Similarity	NPC40037
0.9038	High Similarity	NPC289771
0.9034	High Similarity	NPC44573
0.9034	High Similarity	NPC259685
0.9032	High Similarity	NPC250214
0.9032	High Similarity	NPC95936
0.9032	High Similarity	NPC22192
0.9026	High Similarity	NPC208152
0.9026	High Similarity	NPC78492

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC40033 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	351
0.1-0.2	905
0.2-0.3	1538
0.3-0.4	2615
0.4-0.5	1947
0.5-0.6	1066
0.6-0.7	527
0.7-0.8	156
0.8-0.85	35
0.85-0.9	18
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9346	High Similarity	NPD5494	Approved
0.9145	High Similarity	NPD2393	Clinical (unspecified phase)
0.9079	High Similarity	NPD1934	Approved
0.8966	High Similarity	NPD2796	Approved
0.8839	High Similarity	NPD3817	Phase 2
0.8824	High Similarity	NPD4380	Phase 2
0.8774	High Similarity	NPD2801	Approved
0.875	High Similarity	NPD6168	Clinical (unspecified phase)
0.875	High Similarity	NPD6167	Clinical (unspecified phase)
0.875	High Similarity	NPD6166	Phase 2
0.8654	High Similarity	NPD7096	Clinical (unspecified phase)
0.8618	High Similarity	NPD4378	Clinical (unspecified phase)
0.8589	High Similarity	NPD7054	Approved
0.8562	High Similarity	NPD1247	Approved
0.8553	High Similarity	NPD919	Approved
0.8553	High Similarity	NPD1511	Approved
0.8544	High Similarity	NPD3882	Suspended
0.8537	High Similarity	NPD7472	Approved
0.8537	High Similarity	NPD7074	Phase 3
0.8535	High Similarity	NPD7819	Suspended
0.8528	High Similarity	NPD3818	Discontinued
0.8497	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8491	Intermediate Similarity	NPD7075	Discontinued
0.8491	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8476	Intermediate Similarity	NPD5844	Phase 1
0.8471	Intermediate Similarity	NPD6801	Discontinued
0.8467	Intermediate Similarity	NPD1549	Phase 2
0.8442	Intermediate Similarity	NPD1512	Approved
0.8428	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8408	Intermediate Similarity	NPD7411	Suspended
0.84	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.84	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8383	Intermediate Similarity	NPD7808	Phase 3
0.8373	Intermediate Similarity	NPD6797	Phase 2
0.8365	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD7251	Discontinued
0.8312	Intermediate Similarity	NPD6799	Approved
0.8274	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8267	Intermediate Similarity	NPD1510	Phase 2
0.8253	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8232	Intermediate Similarity	NPD3926	Phase 2
0.8221	Intermediate Similarity	NPD6959	Discontinued
0.8171	Intermediate Similarity	NPD6232	Discontinued
0.8153	Intermediate Similarity	NPD920	Approved
0.8153	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8137	Intermediate Similarity	NPD5402	Approved
0.8133	Intermediate Similarity	NPD7473	Discontinued
0.8113	Intermediate Similarity	NPD6599	Discontinued
0.8052	Intermediate Similarity	NPD1243	Approved
0.8038	Intermediate Similarity	NPD5403	Approved
0.8026	Intermediate Similarity	NPD3748	Approved
0.8025	Intermediate Similarity	NPD5401	Approved
0.8025	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD6559	Discontinued
0.8	Intermediate Similarity	NPD1240	Approved
0.7964	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7947	Intermediate Similarity	NPD1933	Approved
0.7941	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD1607	Approved
0.7866	Intermediate Similarity	NPD7768	Phase 2
0.7862	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7853	Intermediate Similarity	NPD1465	Phase 2
0.7821	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD3750	Approved
0.7742	Intermediate Similarity	NPD2935	Discontinued
0.7711	Intermediate Similarity	NPD3749	Approved
0.7647	Intermediate Similarity	NPD1613	Approved
0.7647	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD943	Approved
0.7643	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7632	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7632	Intermediate Similarity	NPD2313	Discontinued
0.7616	Intermediate Similarity	NPD6832	Phase 2
0.7597	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7597	Intermediate Similarity	NPD447	Suspended
0.7596	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD2800	Approved
0.759	Intermediate Similarity	NPD5353	Approved
0.7588	Intermediate Similarity	NPD5242	Approved
0.758	Intermediate Similarity	NPD2346	Discontinued
0.7578	Intermediate Similarity	NPD2533	Approved
0.7578	Intermediate Similarity	NPD2534	Approved
0.7578	Intermediate Similarity	NPD2532	Approved
0.7564	Intermediate Similarity	NPD2799	Discontinued
0.7558	Intermediate Similarity	NPD3751	Discontinued
0.7547	Intermediate Similarity	NPD4628	Phase 3
0.7529	Intermediate Similarity	NPD3787	Discontinued
0.7516	Intermediate Similarity	NPD1551	Phase 2
0.75	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD3226	Approved
0.7486	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD7199	Phase 2
0.7451	Intermediate Similarity	NPD3027	Phase 3
0.7443	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7442	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD5953	Discontinued
0.7418	Intermediate Similarity	NPD4363	Phase 3
0.7418	Intermediate Similarity	NPD4360	Phase 2
0.7416	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7414	Intermediate Similarity	NPD7286	Phase 2
0.741	Intermediate Similarity	NPD5889	Approved
0.741	Intermediate Similarity	NPD5890	Approved
0.741	Intermediate Similarity	NPD6386	Approved
0.741	Intermediate Similarity	NPD6385	Approved
0.7407	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD6099	Approved
0.7405	Intermediate Similarity	NPD6100	Approved
0.7403	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7397	Intermediate Similarity	NPD5536	Phase 2
0.7384	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD5124	Phase 1
0.7372	Intermediate Similarity	NPD230	Phase 1
0.7372	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD2798	Approved
0.7365	Intermediate Similarity	NPD6844	Discontinued
0.7365	Intermediate Similarity	NPD37	Approved
0.7354	Intermediate Similarity	NPD7584	Approved
0.7349	Intermediate Similarity	NPD6585	Discontinued
0.7342	Intermediate Similarity	NPD7033	Discontinued
0.7342	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7341	Intermediate Similarity	NPD2403	Approved
0.7337	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD5019	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD4965	Approved
0.7337	Intermediate Similarity	NPD4967	Phase 2
0.7337	Intermediate Similarity	NPD4966	Approved
0.7333	Intermediate Similarity	NPD1653	Approved
0.7329	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD6651	Approved
0.7308	Intermediate Similarity	NPD4307	Phase 2
0.7303	Intermediate Similarity	NPD8313	Approved
0.7303	Intermediate Similarity	NPD8312	Approved
0.7301	Intermediate Similarity	NPD7390	Discontinued
0.7289	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD7685	Pre-registration
0.7284	Intermediate Similarity	NPD3887	Approved
0.7273	Intermediate Similarity	NPD4908	Phase 1
0.7267	Intermediate Similarity	NPD2654	Approved
0.7258	Intermediate Similarity	NPD8285	Discontinued
0.7256	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD6234	Discontinued
0.725	Intermediate Similarity	NPD2344	Approved
0.7219	Intermediate Similarity	NPD6780	Approved
0.7219	Intermediate Similarity	NPD6776	Approved
0.7219	Intermediate Similarity	NPD6781	Approved
0.7219	Intermediate Similarity	NPD6779	Approved
0.7219	Intermediate Similarity	NPD6777	Approved
0.7219	Intermediate Similarity	NPD6778	Approved
0.7219	Intermediate Similarity	NPD3972	Approved
0.7219	Intermediate Similarity	NPD6782	Approved
0.7208	Intermediate Similarity	NPD3018	Phase 2
0.7205	Intermediate Similarity	NPD2424	Discontinued
0.7202	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD3267	Approved
0.719	Intermediate Similarity	NPD3266	Approved
0.7186	Intermediate Similarity	NPD7458	Discontinued
0.7182	Intermediate Similarity	NPD8150	Discontinued
0.7182	Intermediate Similarity	NPD8434	Phase 2
0.7178	Intermediate Similarity	NPD6190	Approved
0.7168	Intermediate Similarity	NPD8127	Discontinued
0.7159	Intermediate Similarity	NPD7228	Approved
0.7159	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD7549	Discontinued
0.7143	Intermediate Similarity	NPD1471	Phase 3
0.7143	Intermediate Similarity	NPD1019	Discontinued
0.7133	Intermediate Similarity	NPD17	Approved
0.7126	Intermediate Similarity	NPD5710	Approved
0.7126	Intermediate Similarity	NPD7229	Phase 3
0.7126	Intermediate Similarity	NPD5711	Approved
0.7125	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD4308	Phase 3
0.7123	Intermediate Similarity	NPD1241	Discontinued
0.7118	Intermediate Similarity	NPD8455	Phase 2
0.7115	Intermediate Similarity	NPD4625	Phase 3
0.7105	Intermediate Similarity	NPD7696	Phase 3
0.7105	Intermediate Similarity	NPD7697	Approved
0.7105	Intermediate Similarity	NPD7698	Approved
0.7105	Intermediate Similarity	NPD7435	Discontinued
0.7105	Intermediate Similarity	NPD2981	Phase 2
0.7098	Intermediate Similarity	NPD8151	Discontinued
0.7097	Intermediate Similarity	NPD9494	Approved
0.7078	Intermediate Similarity	NPD1203	Approved
0.7076	Intermediate Similarity	NPD4288	Approved
0.7073	Intermediate Similarity	NPD3295	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD2309	Approved
0.707	Intermediate Similarity	NPD3268	Approved
0.707	Intermediate Similarity	NPD1296	Phase 2
0.707	Intermediate Similarity	NPD6798	Discontinued
0.7068	Intermediate Similarity	NPD7871	Phase 2
0.7068	Intermediate Similarity	NPD7870	Phase 2
0.7059	Intermediate Similarity	NPD2982	Phase 2
0.7059	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD2983	Phase 2
0.7055	Intermediate Similarity	NPD1652	Phase 2
0.7053	Intermediate Similarity	NPD5006	Approved
0.7053	Intermediate Similarity	NPD5005	Approved

Structure

CID40033 OpenBabel06191715372D 32 35 0 0 1 0 0 0 0 0999 V2000 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 -5.1962 -1.0000 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 -1.7321 -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 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 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 -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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 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 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 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 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 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 27 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 24 1 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 18 25 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 21 28 2 0 0 0 0 22 24 2 0 0 0 0 22 29 1 0 0 0 0 23 17 1 6 0 0 0 23 31 1 0 0 0 0 24 30 1 0 0 0 0 25 32 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44559078
ChEMBL	CHEMBL516860
ZINC

Physicochemical Properties

Molecular Weight:	434.21
ALogP:	2.2481
MLogP:	3.88
XLogP:	4.805
# Rotatable Bonds:	11
Polar Surface Area:	53.99
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	32

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