NPASS Natural Product

Natural Product: NPC74924

Natural Product ID:	NPC74924
Common Name:	Propolin B
IUPAC Name:	(2S)-2-[3,4-dihydroxy-5-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Synonyms:
Molecular Formula:	C25H30O7
Standard InCHIKey:	WCDJIWAYGSJPBT-LDEBPVJWSA-N
Standard InCHI:	InChI=1S/C25H30O7/c1-14(5-4-8-25(2,3)31)6-7-15-9-16(10-20(29)24(15)30)21-13-19(28)23-18(27)11-17(26)12-22(23)32-21/h6,9-12,21,26-27,29-31H,4-5,7-8,13H2,1-3H3/b14-6+/t21-/m0/s1
Canonical SMILES:	C/C(=CCc1cc(cc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)/CCCC(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
NPO33467	taiwanese propolis	Species	NA	NA				PMID[12713401]

Biological Activity

Activity Type	# Activity
IC50	4
Others	4

Activity Type	# Activity
Cell Line	3
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT76	Cell Line	C6	Rattus norvegicus	IC50	=	4	ug/ml	22264170
NPT1	Others	Radical scavenging activity		Activity	=	18.3	%	17420206
NPT1	Others	Radical scavenging activity		Activity	=	85.7	%	17420206
NPT3880	Cell Line	Melanoma cells	Homo sapiens	IC50	=	7.5	ug/ml	12036363
NPT1	Others	Radical scavenging activity		Activity	=	36.7	%	20055495
NPT1	Others	Radical scavenging activity		Activity	=	94.7	%	24095094
NPT1	Others	Radical scavenging activity		IC50	=	9	ug/ml	20155971
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	7.5	ug/ml	20155971

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 NPC74924 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	285
0.1-0.2	1169
0.2-0.3	2311
0.3-0.4	5617
0.4-0.5	7378
0.5-0.6	2652
0.6-0.7	3197
0.7-0.8	4301
0.8-0.85	1754
0.85-0.9	1402
0.9-0.95	752
0.95-1	71

Similarity Score	Similarity Level	Natural Product ID
0.9932	High Similarity	NPC106976
0.9864	High Similarity	NPC213896
0.9864	High Similarity	NPC192083
0.9864	High Similarity	NPC298692
0.9799	High Similarity	NPC27337
0.9799	High Similarity	NPC471209
0.9797	High Similarity	NPC321779
0.9797	High Similarity	NPC200761
0.9797	High Similarity	NPC477503
0.9797	High Similarity	NPC45849
0.9797	High Similarity	NPC470327
0.9732	High Similarity	NPC470328
0.9732	High Similarity	NPC35038
0.9732	High Similarity	NPC195796
0.9732	High Similarity	NPC472626
0.9732	High Similarity	NPC209614
0.9732	High Similarity	NPC278778
0.9732	High Similarity	NPC291878
0.9669	High Similarity	NPC472624
0.9669	High Similarity	NPC192686
0.9669	High Similarity	NPC472630
0.9669	High Similarity	NPC118256
0.9669	High Similarity	NPC174953
0.9669	High Similarity	NPC472631
0.9669	High Similarity	NPC119209
0.9667	High Similarity	NPC291508
0.9667	High Similarity	NPC474055
0.9667	High Similarity	NPC223787
0.9667	High Similarity	NPC472598
0.9605	High Similarity	NPC471211
0.9605	High Similarity	NPC471210
0.9605	High Similarity	NPC472632
0.9605	High Similarity	NPC471212
0.9605	High Similarity	NPC134783
0.9605	High Similarity	NPC472634
0.9605	High Similarity	NPC474038
0.9603	High Similarity	NPC85121
0.9603	High Similarity	NPC210459
0.9603	High Similarity	NPC22192
0.9603	High Similarity	NPC473990
0.96	High Similarity	NPC24640
0.9597	High Similarity	NPC18727
0.9542	High Similarity	NPC474033
0.9542	High Similarity	NPC472635
0.9542	High Similarity	NPC474034
0.9539	High Similarity	NPC282009
0.9539	High Similarity	NPC36217
0.9539	High Similarity	NPC321399
0.9539	High Similarity	NPC287328
0.9539	High Similarity	NPC470326
0.9539	High Similarity	NPC328102
0.9539	High Similarity	NPC475784
0.9536	High Similarity	NPC284820
0.9536	High Similarity	NPC473272
0.9536	High Similarity	NPC52889
0.9533	High Similarity	NPC113906
0.9533	High Similarity	NPC67396
0.9533	High Similarity	NPC226025
0.953	High Similarity	NPC219582
0.953	High Similarity	NPC302950
0.953	High Similarity	NPC236637
0.953	High Similarity	NPC471982
0.9527	High Similarity	NPC338131
0.9527	High Similarity	NPC88804
0.9527	High Similarity	NPC3825
0.9524	High Similarity	NPC321011
0.9524	High Similarity	NPC294852
0.9524	High Similarity	NPC188679
0.9521	High Similarity	NPC187282
0.9521	High Similarity	NPC24136
0.9521	High Similarity	NPC290133
0.9481	High Similarity	NPC124038
0.9481	High Similarity	NPC472625
0.9481	High Similarity	NPC186686
0.9477	High Similarity	NPC26326
0.9477	High Similarity	NPC471499
0.9477	High Similarity	NPC142252
0.9474	High Similarity	NPC117418
0.9474	High Similarity	NPC95936
0.9474	High Similarity	NPC53545
0.9474	High Similarity	NPC469658
0.9474	High Similarity	NPC250214
0.947	High Similarity	NPC170026
0.947	High Similarity	NPC471500
0.947	High Similarity	NPC282307
0.9467	High Similarity	NPC170492
0.9463	High Similarity	NPC304295
0.9463	High Similarity	NPC154345
0.9463	High Similarity	NPC205046
0.9463	High Similarity	NPC59162
0.9459	High Similarity	NPC1612
0.9459	High Similarity	NPC183959
0.9419	High Similarity	NPC108433
0.9419	High Similarity	NPC293319
0.9419	High Similarity	NPC62261
0.9419	High Similarity	NPC300053
0.9416	High Similarity	NPC194427
0.9416	High Similarity	NPC201800
0.9416	High Similarity	NPC474162
0.9416	High Similarity	NPC474150
0.9416	High Similarity	NPC211107
0.9416	High Similarity	NPC476247
0.9412	High Similarity	NPC476283
0.9412	High Similarity	NPC470183
0.9408	High Similarity	NPC156057
0.9408	High Similarity	NPC67876
0.9408	High Similarity	NPC162869
0.9408	High Similarity	NPC474208
0.9408	High Similarity	NPC36852
0.9408	High Similarity	NPC475267
0.9408	High Similarity	NPC471479
0.9408	High Similarity	NPC78225
0.9408	High Similarity	NPC474836
0.9408	High Similarity	NPC471515
0.9408	High Similarity	NPC262286
0.9408	High Similarity	NPC48208
0.9404	High Similarity	NPC168247
0.9404	High Similarity	NPC256925
0.9404	High Similarity	NPC57674
0.9404	High Similarity	NPC133392
0.9404	High Similarity	NPC152951
0.9404	High Similarity	NPC230149
0.9404	High Similarity	NPC117992
0.9404	High Similarity	NPC234255
0.94	High Similarity	NPC157784
0.94	High Similarity	NPC472912
0.94	High Similarity	NPC323626
0.94	High Similarity	NPC324233
0.94	High Similarity	NPC63187
0.94	High Similarity	NPC37684
0.94	High Similarity	NPC249570
0.9396	High Similarity	NPC472633
0.9392	High Similarity	NPC203077
0.9392	High Similarity	NPC238279
0.9392	High Similarity	NPC3036
0.9392	High Similarity	NPC166036
0.9359	High Similarity	NPC43319
0.9359	High Similarity	NPC170245
0.9359	High Similarity	NPC471213
0.9355	High Similarity	NPC472278
0.9355	High Similarity	NPC18100
0.9355	High Similarity	NPC41301
0.9355	High Similarity	NPC473313
0.9355	High Similarity	NPC329669
0.9351	High Similarity	NPC266314
0.9351	High Similarity	NPC198829
0.9351	High Similarity	NPC187354
0.9351	High Similarity	NPC61010
0.9351	High Similarity	NPC289771
0.9346	High Similarity	NPC184755
0.9346	High Similarity	NPC74178
0.9346	High Similarity	NPC329091
0.9346	High Similarity	NPC204879
0.9342	High Similarity	NPC320825
0.9342	High Similarity	NPC235165
0.9342	High Similarity	NPC255106
0.9342	High Similarity	NPC68093
0.9342	High Similarity	NPC13858
0.9342	High Similarity	NPC142339
0.9342	High Similarity	NPC250922
0.9342	High Similarity	NPC472455
0.9342	High Similarity	NPC138243
0.9342	High Similarity	NPC276444
0.9342	High Similarity	NPC191146
0.9342	High Similarity	NPC326037
0.9342	High Similarity	NPC471985
0.9338	High Similarity	NPC227337
0.9338	High Similarity	NPC49402
0.9338	High Similarity	NPC70433
0.9338	High Similarity	NPC33051
0.9338	High Similarity	NPC273462
0.9338	High Similarity	NPC476631
0.9338	High Similarity	NPC141212
0.9333	High Similarity	NPC474023
0.9333	High Similarity	NPC474021
0.9333	High Similarity	NPC471677
0.9333	High Similarity	NPC472422
0.9333	High Similarity	NPC471676
0.9333	High Similarity	NPC472420
0.9333	High Similarity	NPC472636
0.9333	High Similarity	NPC263384
0.9333	High Similarity	NPC204515
0.9333	High Similarity	NPC244577
0.9329	High Similarity	NPC48479
0.9329	High Similarity	NPC38545
0.9329	High Similarity	NPC105512
0.9329	High Similarity	NPC177298
0.9329	High Similarity	NPC171916
0.9324	High Similarity	NPC95864
0.9324	High Similarity	NPC472627
0.9324	High Similarity	NPC108406
0.932	High Similarity	NPC470890
0.9315	High Similarity	NPC73028
0.9299	High Similarity	NPC477154
0.9299	High Similarity	NPC474024
0.9299	High Similarity	NPC117854
0.9299	High Similarity	NPC6588
0.9299	High Similarity	NPC218226
0.9295	High Similarity	NPC326520
0.9295	High Similarity	NPC472277

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC74924 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	301
0.1-0.2	888
0.2-0.3	1595
0.3-0.4	2544
0.4-0.5	1940
0.5-0.6	1127
0.6-0.7	553
0.7-0.8	151
0.8-0.85	31
0.85-0.9	23
0.9-0.95	6
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9864	High Similarity	NPD2393	Clinical (unspecified phase)
0.953	High Similarity	NPD1934	Approved
0.9122	High Similarity	NPD1511	Approved
0.9085	High Similarity	NPD2801	Approved
0.9051	High Similarity	NPD6166	Phase 2
0.9051	High Similarity	NPD6167	Clinical (unspecified phase)
0.9051	High Similarity	NPD6168	Clinical (unspecified phase)
0.9	High Similarity	NPD1512	Approved
0.8933	High Similarity	NPD4378	Clinical (unspecified phase)
0.8889	High Similarity	NPD4380	Phase 2
0.8846	High Similarity	NPD4868	Clinical (unspecified phase)
0.8846	High Similarity	NPD3882	Suspended
0.8844	High Similarity	NPD1550	Clinical (unspecified phase)
0.8844	High Similarity	NPD1552	Clinical (unspecified phase)
0.8827	High Similarity	NPD7074	Phase 3
0.879	High Similarity	NPD7075	Discontinued
0.8784	High Similarity	NPD1549	Phase 2
0.8765	High Similarity	NPD7054	Approved
0.8718	High Similarity	NPD7096	Clinical (unspecified phase)
0.8712	High Similarity	NPD7472	Approved
0.8704	High Similarity	NPD3818	Discontinued
0.8679	High Similarity	NPD5494	Approved
0.8662	High Similarity	NPD8443	Clinical (unspecified phase)
0.8662	High Similarity	NPD3817	Phase 2
0.8659	High Similarity	NPD6797	Phase 2
0.8625	High Similarity	NPD6959	Discontinued
0.8606	High Similarity	NPD7251	Discontinued
0.8599	High Similarity	NPD7819	Suspended
0.8562	High Similarity	NPD7410	Clinical (unspecified phase)
0.8553	High Similarity	NPD4381	Clinical (unspecified phase)
0.8523	High Similarity	NPD2796	Approved
0.8471	Intermediate Similarity	NPD7411	Suspended
0.8456	Intermediate Similarity	NPD1510	Phase 2
0.8443	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8443	Intermediate Similarity	NPD7808	Phase 3
0.8424	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8418	Intermediate Similarity	NPD6801	Discontinued
0.8344	Intermediate Similarity	NPD6232	Discontinued
0.8323	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8313	Intermediate Similarity	NPD5844	Phase 1
0.8311	Intermediate Similarity	NPD1240	Approved
0.8303	Intermediate Similarity	NPD7473	Discontinued
0.8274	Intermediate Similarity	NPD6559	Discontinued
0.8258	Intermediate Similarity	NPD6799	Approved
0.82	Intermediate Similarity	NPD1607	Approved
0.8188	Intermediate Similarity	NPD943	Approved
0.8188	Intermediate Similarity	NPD1613	Approved
0.8188	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8137	Intermediate Similarity	NPD1465	Phase 2
0.8133	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8117	Intermediate Similarity	NPD2800	Approved
0.8095	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8089	Intermediate Similarity	NPD2532	Approved
0.8089	Intermediate Similarity	NPD2533	Approved
0.8089	Intermediate Similarity	NPD2534	Approved
0.8063	Intermediate Similarity	NPD6599	Discontinued
0.8052	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8041	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8039	Intermediate Similarity	NPD2935	Discontinued
0.8037	Intermediate Similarity	NPD7768	Phase 2
0.8013	Intermediate Similarity	NPD230	Phase 1
0.8	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD5402	Approved
0.7952	Intermediate Similarity	NPD1247	Approved
0.7939	Intermediate Similarity	NPD919	Approved
0.7922	Intermediate Similarity	NPD6100	Approved
0.7922	Intermediate Similarity	NPD6099	Approved
0.7879	Intermediate Similarity	NPD3749	Approved
0.7875	Intermediate Similarity	NPD5403	Approved
0.7867	Intermediate Similarity	NPD3027	Phase 3
0.7843	Intermediate Similarity	NPD6651	Approved
0.7834	Intermediate Similarity	NPD3750	Approved
0.7815	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD1551	Phase 2
0.7771	Intermediate Similarity	NPD1243	Approved
0.7764	Intermediate Similarity	NPD920	Approved
0.7751	Intermediate Similarity	NPD3926	Phase 2
0.775	Intermediate Similarity	NPD5401	Approved
0.7742	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD6234	Discontinued
0.7722	Intermediate Similarity	NPD4628	Phase 3
0.7722	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7701	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD7390	Discontinued
0.7688	Intermediate Similarity	NPD5953	Discontinued
0.7674	Intermediate Similarity	NPD7286	Phase 2
0.7669	Intermediate Similarity	NPD3226	Approved
0.7654	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.765	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7643	Intermediate Similarity	NPD2346	Discontinued
0.764	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD2799	Discontinued
0.7625	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD3751	Discontinued
0.7588	Intermediate Similarity	NPD5710	Approved
0.7588	Intermediate Similarity	NPD3787	Discontinued
0.7588	Intermediate Similarity	NPD5711	Approved
0.7582	Intermediate Similarity	NPD2313	Discontinued
0.7571	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD4363	Phase 3
0.7569	Intermediate Similarity	NPD4360	Phase 2
0.7568	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7566	Intermediate Similarity	NPD4908	Phase 1
0.7562	Intermediate Similarity	NPD6190	Approved
0.7548	Intermediate Similarity	NPD447	Suspended
0.7532	Intermediate Similarity	NPD2344	Approved
0.7531	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD37	Approved
0.7529	Intermediate Similarity	NPD7199	Phase 2
0.7516	Intermediate Similarity	NPD3748	Approved
0.7516	Intermediate Similarity	NPD7033	Discontinued
0.7516	Intermediate Similarity	NPD4625	Phase 3
0.7514	Intermediate Similarity	NPD7228	Approved
0.75	Intermediate Similarity	NPD4966	Approved
0.75	Intermediate Similarity	NPD4967	Phase 2
0.75	Intermediate Similarity	NPD4965	Approved
0.75	Intermediate Similarity	NPD1653	Approved
0.75	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7469	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7458	Intermediate Similarity	NPD8312	Approved
0.7458	Intermediate Similarity	NPD8313	Approved
0.745	Intermediate Similarity	NPD1610	Phase 2
0.7442	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD5124	Phase 1
0.7436	Intermediate Similarity	NPD1933	Approved
0.7436	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD7584	Approved
0.7391	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD9494	Approved
0.7375	Intermediate Similarity	NPD2424	Discontinued
0.7368	Intermediate Similarity	NPD1203	Approved
0.7366	Intermediate Similarity	NPD6777	Approved
0.7366	Intermediate Similarity	NPD6780	Approved
0.7366	Intermediate Similarity	NPD6776	Approved
0.7366	Intermediate Similarity	NPD6778	Approved
0.7366	Intermediate Similarity	NPD6779	Approved
0.7366	Intermediate Similarity	NPD6781	Approved
0.7366	Intermediate Similarity	NPD6782	Approved
0.7355	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD4749	Approved
0.7351	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD2309	Approved
0.7345	Intermediate Similarity	NPD7685	Pre-registration
0.7338	Intermediate Similarity	NPD6832	Phase 2
0.7333	Intermediate Similarity	NPD8150	Discontinued
0.7333	Intermediate Similarity	NPD8434	Phase 2
0.733	Intermediate Similarity	NPD8151	Discontinued
0.7325	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD1548	Phase 1
0.7285	Intermediate Similarity	NPD9269	Phase 2
0.7283	Intermediate Similarity	NPD7229	Phase 3
0.7273	Intermediate Similarity	NPD2861	Phase 2
0.7249	Intermediate Similarity	NPD7435	Discontinued
0.7244	Intermediate Similarity	NPD6798	Discontinued
0.7244	Intermediate Similarity	NPD3268	Approved
0.7243	Intermediate Similarity	NPD4361	Phase 2
0.7243	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD5353	Approved
0.7222	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD2654	Approved
0.7219	Intermediate Similarity	NPD6844	Discontinued
0.7208	Intermediate Similarity	NPD2798	Approved
0.72	Intermediate Similarity	NPD2403	Approved
0.7191	Intermediate Similarity	NPD3823	Discontinued
0.7188	Intermediate Similarity	NPD4308	Phase 3
0.7176	Intermediate Similarity	NPD8455	Phase 2
0.7171	Intermediate Similarity	NPD9717	Approved
0.7171	Intermediate Similarity	NPD1608	Approved
0.7165	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7165	Intermediate Similarity	NPD7783	Phase 2
0.7158	Intermediate Similarity	NPD7697	Approved
0.7158	Intermediate Similarity	NPD7698	Approved
0.7158	Intermediate Similarity	NPD7696	Phase 3
0.7152	Intermediate Similarity	NPD4060	Phase 1
0.7143	Intermediate Similarity	NPD2797	Approved
0.7143	Intermediate Similarity	NPD7458	Discontinued
0.7143	Intermediate Similarity	NPD5242	Approved
0.7135	Intermediate Similarity	NPD1729	Discontinued
0.712	Intermediate Similarity	NPD7870	Phase 2
0.712	Intermediate Similarity	NPD7871	Phase 2
0.7117	Intermediate Similarity	NPD1652	Phase 2
0.7107	Intermediate Similarity	NPD6355	Discontinued
0.7105	Intermediate Similarity	NPD422	Phase 1
0.7105	Intermediate Similarity	NPD6823	Phase 2
0.7105	Intermediate Similarity	NPD1201	Approved
0.7099	Intermediate Similarity	NPD7266	Discontinued
0.7098	Intermediate Similarity	NPD7701	Phase 2
0.7097	Intermediate Similarity	NPD6534	Approved
0.7097	Intermediate Similarity	NPD6535	Approved
0.7089	Intermediate Similarity	NPD6233	Phase 2
0.7076	Intermediate Similarity	NPD5761	Phase 2
0.7076	Intermediate Similarity	NPD5760	Phase 2
0.7056	Intermediate Similarity	NPD7240	Approved

Structure

NPC74924 OpenBabel07101718302D 32 34 0 0 1 0 0 0 0 0999 V2000 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 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 -1.7321 -3.0000 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 -0.0000 -3.0000 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 -2.5981 0.5000 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 -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 -4.0000 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 0.0000 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 1.7321 2.0000 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 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 1 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 0.8660 1.5000 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 -2.5000 0.0000 C 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 1.7321 3.0000 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 -4.3301 0.5000 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 -0.8660 -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 1 14 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 8 25 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 16 2 0 0 0 0 10 20 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 22 2 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 15 24 1 0 0 0 0 17 26 1 0 0 0 0 18 23 2 0 0 0 0 18 27 1 0 0 0 0 19 23 1 0 0 0 0 19 28 2 0 0 0 0 20 24 2 0 0 0 0 20 29 1 0 0 0 0 21 16 1 6 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 32 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	637252
ChEMBL	CHEMBL468032
ZINC

Physicochemical Properties

Molecular Weight:	442.20
ALogP:	-0.8755
MLogP:	3.44
XLogP:	2.547
# Rotatable Bonds:	15
Polar Surface Area:	127.45
# H-Bond Aceptor:	2
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	32

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