NPASS Natural Product

Natural Product: NPC472590

Natural Product ID:	NPC472590
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C29H36O5
Standard InCHIKey:	XSMRXZCLEOLMSC-LJAQVGFWSA-N
Standard InCHI:	InChI=1S/C29H36O5/c1-19(2)7-6-10-29(5,32)27-9-8-22(15-28(27)31)18-33-24-12-21(4)14-26(17-24)34-25-13-20(3)11-23(30)16-25/h8-9,11-17,19,30-32H,6-7,10,18H2,1-5H3/t29-/m0/s1
Canonical SMILES:	CC(CCC[C@@](c1ccc(cc1O)COc1cc(C)cc(c1)Oc1cc(C)cc(c1)O)(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
NPO32607	penicillium aculeatum sd-321	Species	Aspergillaceae	Eukaryota				PMID[25763602]

Biological Activity

Activity Type	# Activity
LD50	1
MIC	13

Activity Type	# Activity
Organism	14

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1843	Organism	Aeromonas hydrophila	Aeromonas hydrophila	MIC	>	32	ug/ml	11678655
NPT1844	Organism	Edwardsiella tarda	Edwardsiella tarda	MIC	>	32	ug/ml	11678655
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	32	ug/ml	12190309
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	32	ug/ml	10406658
NPT562	Organism	Colletotrichum gloeosporioides	Colletotrichum gloeosporioides	MIC	>	32	ug/ml	16472241
NPT1847	Organism	Gaeumannomyces graminis	Gaeumannomyces graminis	MIC	=	32	ug/ml	16472241
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	1	ug/ml	19405528
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	32	ug/ml	19231864
NPT1845	Organism	Vibrio alginolyticus	Vibrio alginolyticus	MIC	=	2	ug/ml	19231864
NPT1311	Organism	Listonella anguillarum	Listonella anguillarum	MIC	>	32	ug/ml	19231864
NPT176	Organism	Artemia salina	Artemia salina	LD50	>	10	ug/ml	PubChem BioAssay data set
NPT565	Organism	Vibrio parahaemolyticus	Vibrio parahaemolyticus	MIC	>	32	ug/ml	PubChem BioAssay data set
NPT1846	Organism	Alternaria brassicae	Alternaria brassicae	MIC	=	0.5	ug/ml	PubChem BioAssay data set
NPT1726	Organism	Vibrio harveyi	Vibrio harveyi	MIC	>	32	ug/ml	23398362

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 NPC472590 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	267
0.1-0.2	1125
0.2-0.3	2197
0.3-0.4	6146
0.4-0.5	7453
0.5-0.6	2512
0.6-0.7	5552
0.7-0.8	4743
0.8-0.85	634
0.85-0.9	233
0.9-0.95	26
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9531	High Similarity	NPC469610
0.9453	High Similarity	NPC469611
0.9375	High Similarity	NPC8899
0.9219	High Similarity	NPC222108
0.9219	High Similarity	NPC472797
0.9219	High Similarity	NPC96719
0.92	High Similarity	NPC261992
0.9167	High Similarity	NPC141717
0.9141	High Similarity	NPC38604
0.9141	High Similarity	NPC211179
0.9134	High Similarity	NPC283049
0.9134	High Similarity	NPC50315
0.9134	High Similarity	NPC26879
0.9134	High Similarity	NPC230479
0.912	High Similarity	NPC188997
0.912	High Similarity	NPC18128
0.912	High Similarity	NPC77789
0.9077	High Similarity	NPC471517
0.907	High Similarity	NPC472795
0.907	High Similarity	NPC93962
0.907	High Similarity	NPC472796
0.9062	High Similarity	NPC46978
0.9055	High Similarity	NPC476254
0.9055	High Similarity	NPC131397
0.9048	High Similarity	NPC96940
0.9023	High Similarity	NPC472800
0.9008	High Similarity	NPC472798
0.8992	High Similarity	NPC53986
0.8992	High Similarity	NPC38664
0.8976	High Similarity	NPC270030
0.896	High Similarity	NPC218753
0.8952	High Similarity	NPC184302
0.8931	High Similarity	NPC68205
0.8931	High Similarity	NPC118683
0.8931	High Similarity	NPC244888
0.8931	High Similarity	NPC164804
0.8931	High Similarity	NPC211413
0.8931	High Similarity	NPC293203
0.8923	High Similarity	NPC16577
0.8915	High Similarity	NPC473221
0.8906	High Similarity	NPC113495
0.8889	High Similarity	NPC212965
0.8881	High Similarity	NPC126101
0.8871	High Similarity	NPC190514
0.8864	High Similarity	NPC13005
0.8846	High Similarity	NPC47283
0.8846	High Similarity	NPC39064
0.8837	High Similarity	NPC82299
0.8819	High Similarity	NPC120638
0.8806	High Similarity	NPC15109
0.8806	High Similarity	NPC11727
0.8806	High Similarity	NPC125579
0.88	High Similarity	NPC85895
0.88	High Similarity	NPC137294
0.8797	High Similarity	NPC77196
0.879	High Similarity	NPC127894
0.879	High Similarity	NPC15860
0.879	High Similarity	NPC470759
0.879	High Similarity	NPC33270
0.879	High Similarity	NPC219070
0.879	High Similarity	NPC69261
0.8788	High Similarity	NPC476166
0.8788	High Similarity	NPC12875
0.8788	High Similarity	NPC271945
0.8788	High Similarity	NPC280653
0.8788	High Similarity	NPC150011
0.8788	High Similarity	NPC118114
0.8788	High Similarity	NPC473309
0.8788	High Similarity	NPC17343
0.8788	High Similarity	NPC181497
0.8788	High Similarity	NPC162801
0.8788	High Similarity	NPC160623
0.8788	High Similarity	NPC129106
0.8788	High Similarity	NPC164574
0.8788	High Similarity	NPC236014
0.8788	High Similarity	NPC268917
0.8788	High Similarity	NPC129784
0.8788	High Similarity	NPC207892
0.8788	High Similarity	NPC196765
0.8788	High Similarity	NPC228369
0.8788	High Similarity	NPC300875
0.8788	High Similarity	NPC206224
0.8779	High Similarity	NPC471518
0.8779	High Similarity	NPC134360
0.8779	High Similarity	NPC471519
0.875	High Similarity	NPC76465
0.875	High Similarity	NPC38761
0.8741	High Similarity	NPC162659
0.8741	High Similarity	NPC248727
0.8741	High Similarity	NPC270456
0.8741	High Similarity	NPC173660
0.8741	High Similarity	NPC265433
0.8741	High Similarity	NPC471522
0.8741	High Similarity	NPC327735
0.874	High Similarity	NPC193364
0.874	High Similarity	NPC54972
0.8731	High Similarity	NPC296915
0.8731	High Similarity	NPC476616
0.8731	High Similarity	NPC476615
0.8731	High Similarity	NPC115335
0.8731	High Similarity	NPC225696
0.8731	High Similarity	NPC97834
0.8731	High Similarity	NPC473107
0.8731	High Similarity	NPC223008
0.8731	High Similarity	NPC476617
0.8731	High Similarity	NPC198154
0.8722	High Similarity	NPC218884
0.8714	High Similarity	NPC14468
0.8712	High Similarity	NPC27187
0.8712	High Similarity	NPC470225
0.871	High Similarity	NPC150624
0.871	High Similarity	NPC114064
0.8702	High Similarity	NPC87224
0.8702	High Similarity	NPC222572
0.8702	High Similarity	NPC274717
0.8702	High Similarity	NPC38017
0.8702	High Similarity	NPC215300
0.8692	High Similarity	NPC262573
0.8692	High Similarity	NPC170485
0.8692	High Similarity	NPC471215
0.8686	High Similarity	NPC266197
0.8686	High Similarity	NPC213607
0.8686	High Similarity	NPC182509
0.8686	High Similarity	NPC291101
0.8686	High Similarity	NPC174787
0.8676	High Similarity	NPC470308
0.8676	High Similarity	NPC35550
0.8676	High Similarity	NPC470307
0.8676	High Similarity	NPC134260
0.8672	High Similarity	NPC36016
0.8672	High Similarity	NPC100099
0.8667	High Similarity	NPC111655
0.8667	High Similarity	NPC283009
0.8667	High Similarity	NPC195022
0.8667	High Similarity	NPC261873
0.8667	High Similarity	NPC151224
0.8657	High Similarity	NPC92805
0.8657	High Similarity	NPC269528
0.8657	High Similarity	NPC11060
0.8657	High Similarity	NPC85435
0.8651	High Similarity	NPC121866
0.8647	High Similarity	NPC282508
0.8643	High Similarity	NPC469557
0.864	High Similarity	NPC221549
0.864	High Similarity	NPC50521
0.864	High Similarity	NPC244816
0.8629	High Similarity	NPC808
0.8629	High Similarity	NPC53906
0.8626	High Similarity	NPC53781
0.8623	High Similarity	NPC178054
0.8623	High Similarity	NPC265075
0.8615	High Similarity	NPC105718
0.8615	High Similarity	NPC188022
0.8615	High Similarity	NPC278955
0.8615	High Similarity	NPC102540
0.8615	High Similarity	NPC103420
0.8615	High Similarity	NPC285040
0.8615	High Similarity	NPC105031
0.8615	High Similarity	NPC17809
0.8613	High Similarity	NPC127218
0.8613	High Similarity	NPC260741
0.8613	High Similarity	NPC70682
0.8613	High Similarity	NPC471388
0.8613	High Similarity	NPC245207
0.8613	High Similarity	NPC25966
0.8613	High Similarity	NPC319647
0.8605	High Similarity	NPC474160
0.8603	High Similarity	NPC234952
0.8603	High Similarity	NPC476698
0.8603	High Similarity	NPC133463
0.8603	High Similarity	NPC472649
0.8603	High Similarity	NPC474639
0.8603	High Similarity	NPC227503
0.8603	High Similarity	NPC170328
0.8603	High Similarity	NPC230734
0.8603	High Similarity	NPC472647
0.8603	High Similarity	NPC191462
0.8603	High Similarity	NPC206525
0.8603	High Similarity	NPC472648
0.8601	High Similarity	NPC158784
0.8594	High Similarity	NPC476633
0.8593	High Similarity	NPC103967
0.8593	High Similarity	NPC117048
0.8593	High Similarity	NPC317380
0.8593	High Similarity	NPC124085
0.8592	High Similarity	NPC212142
0.8582	High Similarity	NPC317053
0.8582	High Similarity	NPC471608
0.8582	High Similarity	NPC260397
0.8582	High Similarity	NPC324492
0.8571	High Similarity	NPC254000
0.8571	High Similarity	NPC473845
0.8571	High Similarity	NPC474481
0.8561	High Similarity	NPC2613
0.8561	High Similarity	NPC59841
0.8561	High Similarity	NPC204347
0.8561	High Similarity	NPC475891
0.8551	High Similarity	NPC184797
0.8551	High Similarity	NPC273623
0.8551	High Similarity	NPC22317

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472590 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	260
0.1-0.2	915
0.2-0.3	1345
0.3-0.4	2559
0.4-0.5	2012
0.5-0.6	1161
0.6-0.7	694
0.7-0.8	196
0.8-0.85	13
0.85-0.9	2
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9141	High Similarity	NPD4908	Phase 1
0.9048	High Similarity	NPD4749	Approved
0.9	High Similarity	NPD6410	Clinical (unspecified phase)
0.9	High Similarity	NPD4907	Clinical (unspecified phase)
0.8923	High Similarity	NPD4625	Phase 3
0.874	High Similarity	NPD1610	Phase 2
0.8425	Intermediate Similarity	NPD1548	Phase 1
0.8409	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.8406	Intermediate Similarity	NPD6100	Approved
0.8406	Intermediate Similarity	NPD6099	Approved
0.8346	Intermediate Similarity	NPD2861	Phase 2
0.8309	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8309	Intermediate Similarity	NPD1613	Approved
0.8284	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8209	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8189	Intermediate Similarity	NPD6671	Approved
0.8169	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.8088	Intermediate Similarity	NPD3027	Phase 3
0.8	Intermediate Similarity	NPD4750	Phase 3
0.7985	Intermediate Similarity	NPD6696	Suspended
0.7945	Intermediate Similarity	NPD7447	Phase 1
0.7945	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7899	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7847	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7793	Intermediate Similarity	NPD3892	Phase 2
0.7793	Intermediate Similarity	NPD7466	Approved
0.7755	Intermediate Similarity	NPD7213	Phase 3
0.7755	Intermediate Similarity	NPD7212	Phase 2
0.7737	Intermediate Similarity	NPD6584	Phase 3
0.7712	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.771	Intermediate Similarity	NPD7340	Approved
0.766	Intermediate Similarity	NPD4060	Phase 1
0.7647	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.763	Intermediate Similarity	NPD422	Phase 1
0.7619	Intermediate Similarity	NPD968	Approved
0.7606	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7606	Intermediate Similarity	NPD5124	Phase 1
0.7584	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD6959	Discontinued
0.7548	Intermediate Similarity	NPD7768	Phase 2
0.7536	Intermediate Similarity	NPD2797	Approved
0.7535	Intermediate Similarity	NPD2238	Phase 2
0.7532	Intermediate Similarity	NPD7229	Phase 3
0.7532	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7518	Intermediate Similarity	NPD5327	Phase 3
0.7518	Intermediate Similarity	NPD6582	Phase 2
0.7518	Intermediate Similarity	NPD6583	Phase 3
0.7517	Intermediate Similarity	NPD1551	Phase 2
0.7516	Intermediate Similarity	NPD6746	Phase 2
0.75	Intermediate Similarity	NPD1091	Approved
0.7483	Intermediate Similarity	NPD6674	Discontinued
0.7483	Intermediate Similarity	NPD5735	Approved
0.7481	Intermediate Similarity	NPD1398	Phase 1
0.7481	Intermediate Similarity	NPD1778	Approved
0.7468	Intermediate Similarity	NPD1934	Approved
0.7467	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD5762	Approved
0.7466	Intermediate Similarity	NPD5763	Approved
0.7466	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7464	Intermediate Similarity	NPD8651	Approved
0.745	Intermediate Similarity	NPD6815	Approved
0.7448	Intermediate Similarity	NPD7033	Discontinued
0.7447	Intermediate Similarity	NPD7095	Approved
0.7445	Intermediate Similarity	NPD1608	Approved
0.7445	Intermediate Similarity	NPD2232	Approved
0.7445	Intermediate Similarity	NPD2230	Approved
0.7445	Intermediate Similarity	NPD2233	Approved
0.7436	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD3750	Approved
0.7431	Intermediate Similarity	NPD4097	Suspended
0.7431	Intermediate Similarity	NPD6353	Approved
0.7429	Intermediate Similarity	NPD3018	Phase 2
0.7426	Intermediate Similarity	NPD3496	Discontinued
0.7419	Intermediate Similarity	NPD7819	Suspended
0.7415	Intermediate Similarity	NPD1549	Phase 2
0.7407	Intermediate Similarity	NPD5844	Phase 1
0.7405	Intermediate Similarity	NPD7635	Approved
0.7403	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD3268	Approved
0.7391	Intermediate Similarity	NPD7473	Discontinued
0.7386	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD1611	Approved
0.7368	Intermediate Similarity	NPD7157	Approved
0.7358	Intermediate Similarity	NPD7199	Phase 2
0.7355	Intermediate Similarity	NPD37	Approved
0.7348	Intermediate Similarity	NPD5283	Phase 1
0.7343	Intermediate Similarity	NPD7265	Discontinued
0.7343	Intermediate Similarity	NPD7477	Discontinued
0.7342	Intermediate Similarity	NPD6234	Discontinued
0.7329	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD6166	Phase 2
0.7329	Intermediate Similarity	NPD1510	Phase 2
0.7329	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD4965	Approved
0.7325	Intermediate Similarity	NPD4967	Phase 2
0.7325	Intermediate Similarity	NPD4966	Approved
0.7319	Intermediate Similarity	NPD2231	Phase 2
0.7319	Intermediate Similarity	NPD2235	Phase 2
0.7312	Intermediate Similarity	NPD6232	Discontinued
0.731	Intermediate Similarity	NPD1607	Approved
0.7308	Intermediate Similarity	NPD2801	Approved
0.7308	Intermediate Similarity	NPD7046	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD6090	Discontinued
0.7302	Intermediate Similarity	NPD846	Approved
0.7302	Intermediate Similarity	NPD940	Approved
0.7297	Intermediate Similarity	NPD7037	Approved
0.7292	Intermediate Similarity	NPD4140	Approved
0.729	Intermediate Similarity	NPD7411	Suspended
0.7287	Intermediate Similarity	NPD2342	Discontinued
0.7287	Intermediate Similarity	NPD290	Approved
0.7285	Intermediate Similarity	NPD7041	Phase 2
0.7285	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD1511	Approved
0.7285	Intermediate Similarity	NPD7837	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD5585	Approved
0.7279	Intermediate Similarity	NPD2796	Approved
0.7273	Intermediate Similarity	NPD6812	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD5535	Approved
0.7273	Intermediate Similarity	NPD6798	Discontinued
0.7273	Intermediate Similarity	NPD7843	Approved
0.7267	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7266	Intermediate Similarity	NPD2983	Phase 2
0.7266	Intermediate Similarity	NPD2982	Phase 2
0.726	Intermediate Similarity	NPD2200	Suspended
0.7258	Intermediate Similarity	NPD288	Approved
0.7248	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD6355	Discontinued
0.7237	Intermediate Similarity	NPD7446	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD4624	Approved
0.7231	Intermediate Similarity	NPD2684	Approved
0.7229	Intermediate Similarity	NPD7549	Discontinued
0.7226	Intermediate Similarity	NPD17	Approved
0.7226	Intermediate Similarity	NPD5846	Approved
0.7226	Intermediate Similarity	NPD4626	Approved
0.7226	Intermediate Similarity	NPD6516	Phase 2
0.7222	Intermediate Similarity	NPD1242	Phase 1
0.7214	Intermediate Similarity	NPD3225	Approved
0.7211	Intermediate Similarity	NPD4308	Phase 3
0.7206	Intermediate Similarity	NPD7741	Discontinued
0.7194	Intermediate Similarity	NPD2981	Phase 2
0.719	Intermediate Similarity	NPD1512	Approved
0.7181	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7177	Intermediate Similarity	NPD844	Approved
0.7176	Intermediate Similarity	NPD5451	Approved
0.7172	Intermediate Similarity	NPD1240	Approved
0.717	Intermediate Similarity	NPD7075	Discontinued
0.7169	Intermediate Similarity	NPD6559	Discontinued
0.7161	Intermediate Similarity	NPD3226	Approved
0.7153	Intermediate Similarity	NPD5691	Approved
0.7153	Intermediate Similarity	NPD3443	Approved
0.7153	Intermediate Similarity	NPD6830	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD3444	Approved
0.7153	Intermediate Similarity	NPD3445	Approved
0.7143	Intermediate Similarity	NPD4536	Approved
0.7143	Intermediate Similarity	NPD4538	Approved
0.7143	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3020	Approved
0.7143	Intermediate Similarity	NPD7097	Phase 1
0.7134	Intermediate Similarity	NPD7228	Approved
0.7133	Intermediate Similarity	NPD1652	Phase 2
0.7124	Intermediate Similarity	NPD2532	Approved
0.7124	Intermediate Similarity	NPD2534	Approved
0.7124	Intermediate Similarity	NPD2533	Approved
0.7117	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD4380	Phase 2
0.7115	Intermediate Similarity	NPD6599	Discontinued
0.7114	Intermediate Similarity	NPD7030	Discontinued
0.7114	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD6004	Phase 3
0.7114	Intermediate Similarity	NPD6002	Phase 3
0.7114	Intermediate Similarity	NPD6005	Phase 3
0.7111	Intermediate Similarity	NPD2557	Approved
0.7107	Intermediate Similarity	NPD3882	Suspended
0.7105	Intermediate Similarity	NPD6666	Approved
0.7105	Intermediate Similarity	NPD6667	Approved
0.7103	Intermediate Similarity	NPD6233	Phase 2
0.7097	Intermediate Similarity	NPD1653	Approved
0.7095	Intermediate Similarity	NPD3748	Approved
0.7089	Intermediate Similarity	NPD5929	Approved
0.7089	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD4628	Phase 3
0.708	Intermediate Similarity	NPD6580	Approved
0.708	Intermediate Similarity	NPD6581	Approved
0.7075	Intermediate Similarity	NPD6653	Approved
0.707	Intermediate Similarity	NPD6072	Discontinued
0.7063	Intermediate Similarity	NPD1712	Approved
0.7063	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD3749	Approved
0.7063	Intermediate Similarity	NPD2237	Approved
0.7055	Intermediate Similarity	NPD3620	Phase 2
0.7055	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD7074	Phase 3
0.7047	Intermediate Similarity	NPD2935	Discontinued
0.7047	Intermediate Similarity	NPD6032	Approved
0.7045	Intermediate Similarity	NPD3021	Approved

Structure

NPC472590 OpenBabel07101719252D 34 36 0 0 1 0 0 0 0 0999 V2000 3.4641 -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 0 0 0 0 0 0 0 0 0 0 -6.9282 -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 -0.1340 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 2.5981 0.5000 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 1.7321 0.0000 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 -6.0622 -1.5000 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 -5.1962 -3.0000 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 0.0000 -1.0000 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 -1.7321 -3.0000 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 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -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 0.8660 -1.5000 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 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 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 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 2.3660 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 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 27 1 0 0 0 0 10 29 1 0 0 0 0 11 20 2 0 0 0 0 11 23 1 0 0 0 0 12 21 2 0 0 0 0 12 24 1 0 0 0 0 13 20 1 0 0 0 0 13 25 2 0 0 0 0 14 21 1 0 0 0 0 14 26 2 0 0 0 0 15 22 2 0 0 0 0 15 28 1 0 0 0 0 16 23 2 0 0 0 0 16 25 1 0 0 0 0 17 24 2 0 0 0 0 17 26 1 0 0 0 0 18 22 1 0 0 0 0 18 33 1 0 0 0 0 23 30 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 34 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 29 5 1 6 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3577360
ZINC

Physicochemical Properties

Molecular Weight:	464.26
ALogP:	0.5572
MLogP:	4.1
XLogP:	8.094
# Rotatable Bonds:	18
Polar Surface Area:	79.15
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	34

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