NPASS Natural Product

Natural Product: NPC265075

Natural Product ID:	NPC265075
Common Name:	Kazinol A
IUPAC Name:	4-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-3,6-bis(3-methylbut-2-enyl)benzene-1,2-diol
Synonyms:
Molecular Formula:	C25H30O4
Standard InCHIKey:	QXHVECWDOBLWPW-QFIPXVFZSA-N
Standard InCHI:	InChI=1S/C25H30O4/c1-15(2)5-7-18-13-21(20(11-6-16(3)4)25(28)24(18)27)22-12-9-17-8-10-19(26)14-23(17)29-22/h5-6,8,10,13-14,22,26-28H,7,9,11-12H2,1-4H3/t22-/m0/s1
Canonical SMILES:	CC(=CCc1c(cc(c(c1O)O)CC=C(C)C)[C@@H]1CCc2c(O1)cc(cc2)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO17767	Artocarpus heterophyllus	Species	Moraceae	Eukaryota	PMID[8864236]
NPO5495	Broussonetia papyrifera	Species	Moraceae	Eukaryota	PMID[8864236]
NPO5495	Broussonetia papyrifera	Species	Moraceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
IC50	3
Others	3

Activity Type	# Activity
Others	6

Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Activity	=	65.8	%	8864236
NPT2	Others	Unspecified	Activity	=	0	%	8864236
NPT2	Others	Unspecified	IC50	=	11400	nM	8864236
NPT2	Others	Unspecified	IC50	=	20700	nM	8864236
NPT2	Others	Unspecified	IC50	=	54600	nM	8864236

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 NPC265075 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	301
0.1-0.2	1186
0.2-0.3	2598
0.3-0.4	6508
0.4-0.5	6716
0.5-0.6	2200
0.6-0.7	4000
0.7-0.8	5683
0.8-0.85	970
0.85-0.9	575
0.9-0.95	146
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.985	High Similarity	NPC32630
0.9779	High Similarity	NPC473845
0.9699	High Similarity	NPC234952
0.9638	High Similarity	NPC233980
0.9624	High Similarity	NPC473413
0.9568	High Similarity	NPC474397
0.9493	High Similarity	NPC473108
0.9493	High Similarity	NPC50250
0.9474	High Similarity	NPC11060
0.9416	High Similarity	NPC71046
0.9412	High Similarity	NPC70682
0.9412	High Similarity	NPC260741
0.9407	High Similarity	NPC470802
0.9353	High Similarity	NPC469795
0.9333	High Similarity	NPC121812
0.9333	High Similarity	NPC112939
0.9333	High Similarity	NPC470356
0.9333	High Similarity	NPC151224
0.9333	High Similarity	NPC112246
0.9333	High Similarity	NPC94750
0.9333	High Similarity	NPC474206
0.9275	High Similarity	NPC35216
0.9265	High Similarity	NPC16435
0.9265	High Similarity	NPC227503
0.9265	High Similarity	NPC162659
0.9265	High Similarity	NPC474639
0.9265	High Similarity	NPC230734
0.9265	High Similarity	NPC248727
0.9265	High Similarity	NPC265433
0.9265	High Similarity	NPC306441
0.9265	High Similarity	NPC270456
0.9236	High Similarity	NPC160196
0.9225	High Similarity	NPC473876
0.9214	High Similarity	NPC93323
0.9214	High Similarity	NPC45257
0.9214	High Similarity	NPC12641
0.9214	High Similarity	NPC280092
0.9209	High Similarity	NPC2613
0.9209	High Similarity	NPC59841
0.9209	High Similarity	NPC475891
0.9209	High Similarity	NPC204347
0.9203	High Similarity	NPC184797
0.9203	High Similarity	NPC308768
0.9203	High Similarity	NPC12668
0.9203	High Similarity	NPC309124
0.9203	High Similarity	NPC259519
0.9197	High Similarity	NPC103976
0.9197	High Similarity	NPC35550
0.9197	High Similarity	NPC211549
0.9197	High Similarity	NPC242715
0.9197	High Similarity	NPC326797
0.9197	High Similarity	NPC176051
0.9197	High Similarity	NPC56329
0.9197	High Similarity	NPC474282
0.9197	High Similarity	NPC102904
0.9197	High Similarity	NPC107551
0.9191	High Similarity	NPC260898
0.9191	High Similarity	NPC47398
0.9191	High Similarity	NPC234333
0.9191	High Similarity	NPC164787
0.9191	High Similarity	NPC61946
0.9179	High Similarity	NPC15543
0.9167	High Similarity	NPC2745
0.9149	High Similarity	NPC469557
0.9143	High Similarity	NPC102044
0.9143	High Similarity	NPC47633
0.9143	High Similarity	NPC85264
0.9137	High Similarity	NPC471389
0.9137	High Similarity	NPC87725
0.9137	High Similarity	NPC263261
0.913	High Similarity	NPC220344
0.913	High Similarity	NPC319647
0.913	High Similarity	NPC243996
0.913	High Similarity	NPC232164
0.913	High Similarity	NPC132804
0.913	High Similarity	NPC218131
0.913	High Similarity	NPC243759
0.913	High Similarity	NPC25966
0.913	High Similarity	NPC184613
0.913	High Similarity	NPC245207
0.913	High Similarity	NPC105847
0.913	High Similarity	NPC236306
0.913	High Similarity	NPC127218
0.913	High Similarity	NPC275061
0.913	High Similarity	NPC473739
0.9124	High Similarity	NPC269091
0.9124	High Similarity	NPC202846
0.9124	High Similarity	NPC302701
0.9124	High Similarity	NPC30632
0.9124	High Similarity	NPC472800
0.9124	High Similarity	NPC143139
0.9118	High Similarity	NPC473107
0.9118	High Similarity	NPC317380
0.9111	High Similarity	NPC185604
0.9111	High Similarity	NPC126029
0.9111	High Similarity	NPC127624
0.9111	High Similarity	NPC219876
0.9111	High Similarity	NPC261619
0.9111	High Similarity	NPC202762
0.9111	High Similarity	NPC61477
0.9111	High Similarity	NPC86655
0.9111	High Similarity	NPC15658
0.9111	High Similarity	NPC78770
0.911	High Similarity	NPC80918
0.911	High Similarity	NPC188578
0.9103	High Similarity	NPC157783
0.9097	High Similarity	NPC158784
0.9097	High Similarity	NPC195561
0.9078	High Similarity	NPC63879
0.9071	High Similarity	NPC175838
0.9071	High Similarity	NPC107161
0.9065	High Similarity	NPC198038
0.9058	High Similarity	NPC266453
0.9058	High Similarity	NPC200935
0.9058	High Similarity	NPC151656
0.9058	High Similarity	NPC276490
0.9058	High Similarity	NPC230919
0.9058	High Similarity	NPC22902
0.9058	High Similarity	NPC266006
0.9058	High Similarity	NPC94994
0.9051	High Similarity	NPC108198
0.9051	High Similarity	NPC294884
0.9051	High Similarity	NPC158142
0.9051	High Similarity	NPC69029
0.9051	High Similarity	NPC256262
0.9051	High Similarity	NPC241241
0.9051	High Similarity	NPC313081
0.9051	High Similarity	NPC10314
0.9051	High Similarity	NPC200557
0.9044	High Similarity	NPC475840
0.9044	High Similarity	NPC263064
0.9044	High Similarity	NPC229442
0.9044	High Similarity	NPC168059
0.9037	High Similarity	NPC42760
0.9037	High Similarity	NPC160623
0.9037	High Similarity	NPC220825
0.9037	High Similarity	NPC268342
0.9037	High Similarity	NPC103799
0.9037	High Similarity	NPC268266
0.9034	High Similarity	NPC302915
0.9021	High Similarity	NPC21776
0.9021	High Similarity	NPC16269
0.9014	High Similarity	NPC221318
0.9014	High Similarity	NPC90645
0.9014	High Similarity	NPC472457
0.9007	High Similarity	NPC173203
0.9007	High Similarity	NPC163508
0.9007	High Similarity	NPC258083
0.9007	High Similarity	NPC474104
0.9007	High Similarity	NPC477616
0.9	High Similarity	NPC178054
0.9	High Similarity	NPC247291
0.8993	High Similarity	NPC114171
0.8993	High Similarity	NPC79622
0.8993	High Similarity	NPC471388
0.8993	High Similarity	NPC29868
0.8993	High Similarity	NPC212942
0.8993	High Similarity	NPC230124
0.8993	High Similarity	NPC6300
0.8986	High Similarity	NPC472334
0.8986	High Similarity	NPC126101
0.8986	High Similarity	NPC472336
0.8986	High Similarity	NPC173660
0.8978	High Similarity	NPC125649
0.8978	High Similarity	NPC160697
0.8978	High Similarity	NPC124085
0.8978	High Similarity	NPC209199
0.8978	High Similarity	NPC117048
0.8978	High Similarity	NPC478085
0.8978	High Similarity	NPC170694
0.8973	High Similarity	NPC476391
0.8973	High Similarity	NPC325860
0.8973	High Similarity	NPC21902
0.8971	High Similarity	NPC201587
0.8971	High Similarity	NPC253105
0.8963	High Similarity	NPC126836
0.8963	High Similarity	NPC474481
0.8958	High Similarity	NPC212142
0.8955	High Similarity	NPC274717
0.8955	High Similarity	NPC53986
0.8955	High Similarity	NPC38664
0.8955	High Similarity	NPC226331
0.8955	High Similarity	NPC46274
0.8951	High Similarity	NPC112251
0.8951	High Similarity	NPC211758
0.8951	High Similarity	NPC87794
0.8951	High Similarity	NPC260397
0.8944	High Similarity	NPC15659
0.8944	High Similarity	NPC304894
0.8936	High Similarity	NPC183709
0.8929	High Similarity	NPC160283
0.8929	High Similarity	NPC295719
0.8929	High Similarity	NPC254759
0.8929	High Similarity	NPC34431
0.8929	High Similarity	NPC234568
0.8929	High Similarity	NPC22317
0.8929	High Similarity	NPC73505
0.8929	High Similarity	NPC165026
0.8929	High Similarity	NPC27495
0.8929	High Similarity	NPC109240

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC265075 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	298
0.1-0.2	903
0.2-0.3	1510
0.3-0.4	2682
0.4-0.5	1847
0.5-0.6	970
0.6-0.7	712
0.7-0.8	219
0.8-0.85	11
0.85-0.9	7
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9111	High Similarity	NPD1612	Clinical (unspecified phase)
0.9111	High Similarity	NPD1613	Approved
0.8955	High Similarity	NPD1529	Clinical (unspecified phase)
0.8889	High Similarity	NPD4625	Phase 3
0.8881	High Similarity	NPD1530	Clinical (unspecified phase)
0.875	High Similarity	NPD3027	Phase 3
0.8686	High Similarity	NPD4907	Clinical (unspecified phase)
0.8601	High Similarity	NPD5698	Clinical (unspecified phase)
0.854	High Similarity	NPD4908	Phase 1
0.8477	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8433	Intermediate Similarity	NPD1610	Phase 2
0.8309	Intermediate Similarity	NPD4749	Approved
0.8286	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.8219	Intermediate Similarity	NPD6674	Discontinued
0.8201	Intermediate Similarity	NPD2861	Phase 2
0.817	Intermediate Similarity	NPD1934	Approved
0.8134	Intermediate Similarity	NPD1548	Phase 1
0.8075	Intermediate Similarity	NPD5844	Phase 1
0.8042	Intermediate Similarity	NPD4060	Phase 1
0.8025	Intermediate Similarity	NPD6234	Discontinued
0.7898	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7872	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7838	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7821	Intermediate Similarity	NPD37	Approved
0.7812	Intermediate Similarity	NPD6959	Discontinued
0.7793	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7793	Intermediate Similarity	NPD3620	Phase 2
0.7792	Intermediate Similarity	NPD1653	Approved
0.7791	Intermediate Similarity	NPD7228	Approved
0.7786	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD4965	Approved
0.7785	Intermediate Similarity	NPD4967	Phase 2
0.7785	Intermediate Similarity	NPD4966	Approved
0.7778	Intermediate Similarity	NPD6166	Phase 2
0.7778	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD2801	Approved
0.777	Intermediate Similarity	NPD6099	Approved
0.777	Intermediate Similarity	NPD6100	Approved
0.7764	Intermediate Similarity	NPD6232	Discontinued
0.7763	Intermediate Similarity	NPD1511	Approved
0.773	Intermediate Similarity	NPD6696	Suspended
0.7692	Intermediate Similarity	NPD3018	Phase 2
0.7662	Intermediate Similarity	NPD1512	Approved
0.7658	Intermediate Similarity	NPD7819	Suspended
0.7635	Intermediate Similarity	NPD4538	Approved
0.7635	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7635	Intermediate Similarity	NPD4536	Approved
0.7622	Intermediate Similarity	NPD7473	Discontinued
0.7619	Intermediate Similarity	NPD5124	Phase 1
0.7619	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD5735	Approved
0.7606	Intermediate Similarity	NPD8651	Approved
0.7597	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7593	Intermediate Similarity	NPD7199	Phase 2
0.759	Intermediate Similarity	NPD7074	Phase 3
0.758	Intermediate Similarity	NPD4380	Phase 2
0.7566	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7562	Intermediate Similarity	NPD3882	Suspended
0.7548	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD1465	Phase 2
0.7535	Intermediate Similarity	NPD2982	Phase 2
0.7535	Intermediate Similarity	NPD2983	Phase 2
0.7534	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD7213	Phase 3
0.7532	Intermediate Similarity	NPD7212	Phase 2
0.7531	Intermediate Similarity	NPD5494	Approved
0.753	Intermediate Similarity	NPD7054	Approved
0.7518	Intermediate Similarity	NPD6671	Approved
0.7518	Intermediate Similarity	NPD1091	Approved
0.7516	Intermediate Similarity	NPD7075	Discontinued
0.75	Intermediate Similarity	NPD1398	Phase 1
0.75	Intermediate Similarity	NPD4626	Approved
0.75	Intermediate Similarity	NPD6559	Discontinued
0.75	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5283	Phase 1
0.7485	Intermediate Similarity	NPD7472	Approved
0.7484	Intermediate Similarity	NPD7447	Phase 1
0.7484	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD5763	Approved
0.7483	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD5762	Approved
0.7481	Intermediate Similarity	NPD228	Approved
0.747	Intermediate Similarity	NPD3818	Discontinued
0.7467	Intermediate Similarity	NPD5588	Approved
0.7467	Intermediate Similarity	NPD5960	Phase 3
0.7465	Intermediate Similarity	NPD2981	Phase 2
0.7464	Intermediate Similarity	NPD7340	Approved
0.7463	Intermediate Similarity	NPD3022	Approved
0.7463	Intermediate Similarity	NPD3021	Approved
0.7451	Intermediate Similarity	NPD3750	Approved
0.7451	Intermediate Similarity	NPD3892	Phase 2
0.745	Intermediate Similarity	NPD4097	Suspended
0.744	Intermediate Similarity	NPD6797	Phase 2
0.7438	Intermediate Similarity	NPD5929	Approved
0.7438	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD1549	Phase 2
0.7429	Intermediate Similarity	NPD5691	Approved
0.7421	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD5327	Phase 3
0.7403	Intermediate Similarity	NPD2677	Approved
0.7396	Intermediate Similarity	NPD7251	Discontinued
0.7394	Intermediate Similarity	NPD422	Phase 1
0.7394	Intermediate Similarity	NPD3705	Approved
0.7394	Intermediate Similarity	NPD1611	Approved
0.7391	Intermediate Similarity	NPD3817	Phase 2
0.7386	Intermediate Similarity	NPD1652	Phase 2
0.7376	Intermediate Similarity	NPD5125	Phase 3
0.7376	Intermediate Similarity	NPD5126	Approved
0.7372	Intermediate Similarity	NPD2534	Approved
0.7372	Intermediate Similarity	NPD2532	Approved
0.7372	Intermediate Similarity	NPD2533	Approved
0.7372	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD8053	Approved
0.7368	Intermediate Similarity	NPD7266	Discontinued
0.7368	Intermediate Similarity	NPD8054	Approved
0.7355	Intermediate Similarity	NPD5058	Phase 3
0.7349	Intermediate Similarity	NPD27	Approved
0.7349	Intermediate Similarity	NPD2489	Approved
0.7341	Intermediate Similarity	NPD7906	Approved
0.7337	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD4750	Phase 3
0.7333	Intermediate Similarity	NPD7229	Phase 3
0.7325	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD4666	Phase 3
0.7315	Intermediate Similarity	NPD4140	Approved
0.7315	Intermediate Similarity	NPD1558	Phase 1
0.731	Intermediate Similarity	NPD7311	Approved
0.731	Intermediate Similarity	NPD3094	Phase 2
0.731	Intermediate Similarity	NPD4577	Approved
0.731	Intermediate Similarity	NPD7313	Approved
0.731	Intermediate Similarity	NPD7310	Approved
0.731	Intermediate Similarity	NPD7312	Approved
0.731	Intermediate Similarity	NPD4578	Approved
0.7308	Intermediate Similarity	NPD7041	Phase 2
0.7308	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD4005	Discontinued
0.7296	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD7240	Approved
0.7292	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD2969	Approved
0.7289	Intermediate Similarity	NPD2970	Approved
0.7283	Intermediate Similarity	NPD4663	Approved
0.7267	Intermediate Similarity	NPD7309	Approved
0.7266	Intermediate Similarity	NPD7157	Approved
0.726	Intermediate Similarity	NPD6584	Phase 3
0.7259	Intermediate Similarity	NPD2684	Approved
0.7256	Intermediate Similarity	NPD5709	Phase 3
0.7251	Intermediate Similarity	NPD7808	Phase 3
0.7251	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD4678	Approved
0.725	Intermediate Similarity	NPD4675	Approved
0.7239	Intermediate Similarity	NPD7768	Phase 2
0.7229	Intermediate Similarity	NPD3787	Discontinued
0.7229	Intermediate Similarity	NPD3051	Approved
0.7226	Intermediate Similarity	NPD6331	Phase 2
0.7226	Intermediate Similarity	NPD4628	Phase 3
0.7219	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD6353	Approved
0.7208	Intermediate Similarity	NPD2424	Discontinued
0.7205	Intermediate Similarity	NPD7411	Suspended
0.72	Intermediate Similarity	NPD2238	Phase 2
0.719	Intermediate Similarity	NPD2796	Approved
0.7185	Intermediate Similarity	NPD290	Approved
0.7183	Intermediate Similarity	NPD1651	Approved
0.7181	Intermediate Similarity	NPD6798	Discontinued
0.7174	Intermediate Similarity	NPD7843	Approved
0.7174	Intermediate Similarity	NPD7635	Approved
0.7161	Intermediate Similarity	NPD5177	Phase 3
0.716	Intermediate Similarity	NPD6801	Discontinued
0.7153	Intermediate Similarity	NPD3092	Approved
0.7152	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD6355	Discontinued
0.7151	Intermediate Similarity	NPD7549	Discontinued
0.7143	Intermediate Similarity	NPD3540	Phase 1
0.7143	Intermediate Similarity	NPD6599	Discontinued
0.7143	Intermediate Similarity	NPD2346	Discontinued
0.7126	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD4108	Discontinued
0.7124	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD3748	Approved
0.7124	Intermediate Similarity	NPD1510	Phase 2
0.7124	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD1283	Approved
0.7117	Intermediate Similarity	NPD8455	Phase 2
0.7115	Intermediate Similarity	NPD4535	Phase 3
0.7115	Intermediate Similarity	NPD7466	Approved
0.7114	Intermediate Similarity	NPD7095	Approved
0.7111	Intermediate Similarity	NPD968	Approved
0.7107	Intermediate Similarity	NPD6090	Discontinued
0.7105	Intermediate Similarity	NPD1607	Approved
0.7102	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD6072	Discontinued
0.7097	Intermediate Similarity	NPD7037	Approved
0.7097	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD7975	Clinical (unspecified phase)

Structure

CID265075 OpenBabel06191716062D 29 31 0 0 1 0 0 0 0 0999 V2000 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 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 2.5981 2.5000 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 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 4.3301 -3.5000 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 5.1962 -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 1.7321 -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 4.3301 -1.5000 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 2.5981 1.5000 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 -0.8660 -1.5000 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 0.8660 -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 1.7321 -2.0000 0.0000 C 0 0 1 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 -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 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 -1.7321 0.0000 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 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 15 2 0 0 0 0 6 11 1 0 0 0 0 6 16 2 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 22 1 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 14 19 2 0 0 0 0 14 23 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 22 21 1 1 0 0 0 22 29 1 0 0 0 0 23 29 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	442414
ChEMBL	CHEMBL465167
ZINC

Physicochemical Properties

Molecular Weight:	394.21
ALogP:	1.9438
MLogP:	3.77
XLogP:	5.339
# Rotatable Bonds:	12
Polar Surface Area:	69.92
# H-Bond Aceptor:	0
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	29

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