NPASS Natural Product

Natural Product: NPC9475

Natural Product ID:	NPC9475
Common Name:	4-Methoxydianthramide B
IUPAC Name:	methyl 2-[(2-hydroxybenzoyl)amino]-4-methoxybenzoate
Synonyms:
Molecular Formula:	C16H15NO5
Standard InCHIKey:	BTFAZIPNJLVTAL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H15NO5/c1-21-10-7-8-11(16(20)22-2)13(9-10)17-15(19)12-5-3-4-6-14(12)18/h3-9,18H,1-2H3,(H,17,19)
Canonical SMILES:	COc1ccc(c(c1)N=C(c1ccccc1O)O)C(=O)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO23323	Dianthus superbus	Species	Caryophyllaceae	Eukaryota	PMID[15387653]
NPO23323	Dianthus superbus	Species	Caryophyllaceae	Eukaryota	TCM_Taiwan*
NPO23323	Dianthus superbus	Species	Caryophyllaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	4
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	4.08	ug/ml	15387653
NPT2	Others	Unspecified		IC50	=	16.02	ug/ml	15387653
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	20	ug/ml	15387653
NPT81	Cell Line	A549	Homo sapiens	IC50	>	20	ug/ml	15387653
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	>	20	ug/ml	15387653

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 NPC9475 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	217
0.1-0.2	1192
0.2-0.3	4415
0.3-0.4	8103
0.4-0.5	2661
0.5-0.6	9669
0.6-0.7	4525
0.7-0.8	105
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8122	Intermediate Similarity	NPC114039
0.8122	Intermediate Similarity	NPC206109
0.7865	Intermediate Similarity	NPC98416
0.7803	Intermediate Similarity	NPC299582
0.7772	Intermediate Similarity	NPC1820
0.7737	Intermediate Similarity	NPC15987
0.7737	Intermediate Similarity	NPC288759
0.7668	Intermediate Similarity	NPC198160
0.7602	Intermediate Similarity	NPC220241
0.7602	Intermediate Similarity	NPC295479
0.7577	Intermediate Similarity	NPC212123
0.7569	Intermediate Similarity	NPC298320
0.7565	Intermediate Similarity	NPC301292
0.7565	Intermediate Similarity	NPC313112
0.7563	Intermediate Similarity	NPC116178
0.7556	Intermediate Similarity	NPC315631
0.7526	Intermediate Similarity	NPC234933
0.7525	Intermediate Similarity	NPC217903
0.7525	Intermediate Similarity	NPC321166
0.75	Intermediate Similarity	NPC168153
0.7487	Intermediate Similarity	NPC241263
0.7462	Intermediate Similarity	NPC474366
0.7394	Intermediate Similarity	NPC28510
0.7381	Intermediate Similarity	NPC323798
0.7376	Intermediate Similarity	NPC134702
0.7376	Intermediate Similarity	NPC182853
0.7356	Intermediate Similarity	NPC10730
0.7356	Intermediate Similarity	NPC10875
0.735	Intermediate Similarity	NPC30749
0.7337	Intermediate Similarity	NPC218303
0.7337	Intermediate Similarity	NPC28368
0.7313	Intermediate Similarity	NPC148391
0.7308	Intermediate Similarity	NPC8467
0.73	Intermediate Similarity	NPC305542
0.7288	Intermediate Similarity	NPC475983
0.7268	Intermediate Similarity	NPC329830
0.7262	Intermediate Similarity	NPC301702
0.7247	Intermediate Similarity	NPC204867
0.7239	Intermediate Similarity	NPC247779
0.7232	Intermediate Similarity	NPC235628
0.7228	Intermediate Similarity	NPC176113
0.7222	Intermediate Similarity	NPC16249
0.7222	Intermediate Similarity	NPC2596
0.722	Intermediate Similarity	NPC174760
0.7198	Intermediate Similarity	NPC73280
0.7184	Intermediate Similarity	NPC118189
0.7184	Intermediate Similarity	NPC184161
0.7178	Intermediate Similarity	NPC114468
0.7168	Intermediate Similarity	NPC144691
0.7156	Intermediate Similarity	NPC227033
0.7152	Intermediate Similarity	NPC189106
0.7152	Intermediate Similarity	NPC128348
0.7152	Intermediate Similarity	NPC164236
0.7152	Intermediate Similarity	NPC66384
0.7152	Intermediate Similarity	NPC112192
0.7152	Intermediate Similarity	NPC309717
0.715	Intermediate Similarity	NPC477825
0.7143	Intermediate Similarity	NPC2905
0.7135	Intermediate Similarity	NPC306366
0.7134	Intermediate Similarity	NPC307732
0.7134	Intermediate Similarity	NPC42292
0.7128	Intermediate Similarity	NPC280714
0.7108	Intermediate Similarity	NPC205468
0.7108	Intermediate Similarity	NPC87231
0.7108	Intermediate Similarity	NPC129132
0.7108	Intermediate Similarity	NPC257756
0.7108	Intermediate Similarity	NPC212631
0.7101	Intermediate Similarity	NPC76478
0.7093	Intermediate Similarity	NPC17760
0.7086	Intermediate Similarity	NPC219383
0.7079	Intermediate Similarity	NPC87413
0.7074	Intermediate Similarity	NPC62069
0.7073	Intermediate Similarity	NPC169402
0.7072	Intermediate Similarity	NPC314861
0.7066	Intermediate Similarity	NPC175098
0.7066	Intermediate Similarity	NPC242294
0.7066	Intermediate Similarity	NPC337373
0.7066	Intermediate Similarity	NPC263670
0.7066	Intermediate Similarity	NPC188646
0.7066	Intermediate Similarity	NPC312318
0.7066	Intermediate Similarity	NPC472365
0.7066	Intermediate Similarity	NPC27643
0.7066	Intermediate Similarity	NPC192304
0.7066	Intermediate Similarity	NPC56031
0.7066	Intermediate Similarity	NPC139813
0.7062	Intermediate Similarity	NPC170333
0.7062	Intermediate Similarity	NPC108847
0.7052	Intermediate Similarity	NPC315829
0.7048	Intermediate Similarity	NPC308037
0.7048	Intermediate Similarity	NPC64359
0.7048	Intermediate Similarity	NPC262359
0.7047	Intermediate Similarity	NPC471825
0.7044	Intermediate Similarity	NPC477827
0.7044	Intermediate Similarity	NPC477826
0.7043	Intermediate Similarity	NPC274002
0.7043	Intermediate Similarity	NPC472331
0.7043	Intermediate Similarity	NPC126515
0.7039	Intermediate Similarity	NPC93653
0.7039	Intermediate Similarity	NPC195120
0.7025	Intermediate Similarity	NPC61779
0.7024	Intermediate Similarity	NPC286336
0.7024	Intermediate Similarity	NPC3207
0.7019	Intermediate Similarity	NPC226794
0.7019	Intermediate Similarity	NPC7560
0.7017	Intermediate Similarity	NPC204179
0.7012	Intermediate Similarity	NPC293453
0.701	Intermediate Similarity	NPC268223
0.6982	Remote Similarity	NPC471316
0.698	Remote Similarity	NPC85661
0.698	Remote Similarity	NPC121510
0.698	Remote Similarity	NPC171882
0.6976	Remote Similarity	NPC116238
0.6971	Remote Similarity	NPC161544
0.6964	Remote Similarity	NPC204960
0.6964	Remote Similarity	NPC18877
0.6964	Remote Similarity	NPC144051
0.6964	Remote Similarity	NPC28753
0.6964	Remote Similarity	NPC82225
0.6964	Remote Similarity	NPC159623
0.6964	Remote Similarity	NPC294593
0.6964	Remote Similarity	NPC20560
0.6957	Remote Similarity	NPC87560
0.6951	Remote Similarity	NPC121104
0.6951	Remote Similarity	NPC122235
0.6947	Remote Similarity	NPC132751
0.6946	Remote Similarity	NPC25961
0.6946	Remote Similarity	NPC313618
0.6942	Remote Similarity	NPC240684
0.6941	Remote Similarity	NPC24394
0.6941	Remote Similarity	NPC168105
0.6941	Remote Similarity	NPC477243
0.6941	Remote Similarity	NPC472364
0.6941	Remote Similarity	NPC274109
0.6941	Remote Similarity	NPC150399
0.6941	Remote Similarity	NPC249606
0.6941	Remote Similarity	NPC186838
0.6941	Remote Similarity	NPC472367
0.6941	Remote Similarity	NPC98115
0.6941	Remote Similarity	NPC477244
0.6941	Remote Similarity	NPC41461
0.6941	Remote Similarity	NPC25287
0.6941	Remote Similarity	NPC1486
0.6941	Remote Similarity	NPC66349
0.6941	Remote Similarity	NPC314252
0.6941	Remote Similarity	NPC12165
0.6941	Remote Similarity	NPC476333
0.6941	Remote Similarity	NPC473391
0.6941	Remote Similarity	NPC477242
0.6936	Remote Similarity	NPC250755
0.6934	Remote Similarity	NPC13249
0.6933	Remote Similarity	NPC4164
0.6931	Remote Similarity	NPC39679
0.6931	Remote Similarity	NPC192939
0.6931	Remote Similarity	NPC215747
0.6931	Remote Similarity	NPC46679
0.6928	Remote Similarity	NPC12694
0.6911	Remote Similarity	NPC150308
0.6908	Remote Similarity	NPC477828
0.6906	Remote Similarity	NPC199737
0.6901	Remote Similarity	NPC303644
0.6901	Remote Similarity	NPC294409
0.6901	Remote Similarity	NPC7013
0.6901	Remote Similarity	NPC116632
0.6901	Remote Similarity	NPC153979
0.6901	Remote Similarity	NPC472419
0.6901	Remote Similarity	NPC317119
0.6901	Remote Similarity	NPC209560
0.6901	Remote Similarity	NPC162680
0.6901	Remote Similarity	NPC181124
0.6901	Remote Similarity	NPC314113
0.6901	Remote Similarity	NPC188879
0.6901	Remote Similarity	NPC23870
0.6901	Remote Similarity	NPC250266
0.6901	Remote Similarity	NPC266597
0.6893	Remote Similarity	NPC290227
0.689	Remote Similarity	NPC118154
0.689	Remote Similarity	NPC95309
0.689	Remote Similarity	NPC157983
0.689	Remote Similarity	NPC150239
0.6889	Remote Similarity	NPC291359
0.6885	Remote Similarity	NPC19555
0.6882	Remote Similarity	NPC223616
0.6882	Remote Similarity	NPC131039
0.6882	Remote Similarity	NPC156092
0.6882	Remote Similarity	NPC13575
0.6881	Remote Similarity	NPC193238
0.6881	Remote Similarity	NPC4687
0.6878	Remote Similarity	NPC260118
0.6878	Remote Similarity	NPC91234
0.6878	Remote Similarity	NPC327005
0.6875	Remote Similarity	NPC247803
0.6875	Remote Similarity	NPC469830
0.6875	Remote Similarity	NPC219170
0.6875	Remote Similarity	NPC180253
0.6875	Remote Similarity	NPC153644
0.6875	Remote Similarity	NPC25844
0.6871	Remote Similarity	NPC221798
0.6871	Remote Similarity	NPC205946
0.6866	Remote Similarity	NPC133156
0.6866	Remote Similarity	NPC163829

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC9475 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	176
0.1-0.2	675
0.2-0.3	944
0.3-0.4	1677
0.4-0.5	2454
0.5-0.6	2561
0.6-0.7	631
0.7-0.8	41
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8343	Intermediate Similarity	NPD2821	Approved
0.8156	Intermediate Similarity	NPD1898	Discontinued
0.787	Intermediate Similarity	NPD2366	Approved
0.7849	Intermediate Similarity	NPD955	Approved
0.7735	Intermediate Similarity	NPD7546	Discontinued
0.7556	Intermediate Similarity	NPD3965	Phase 1
0.7514	Intermediate Similarity	NPD3812	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD3949	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4539	Phase 1
0.7487	Intermediate Similarity	NPD6296	Discontinued
0.7471	Intermediate Similarity	NPD9509	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD6874	Approved
0.7337	Intermediate Similarity	NPD6104	Discontinued
0.7299	Intermediate Similarity	NPD5617	Suspended
0.7287	Intermediate Similarity	NPD2792	Approved
0.7262	Intermediate Similarity	NPD9277	Approved
0.7262	Intermediate Similarity	NPD75	Approved
0.7257	Intermediate Similarity	NPD2672	Discontinued
0.7202	Intermediate Similarity	NPD9276	Approved
0.7202	Intermediate Similarity	NPD9278	Suspended
0.7202	Intermediate Similarity	NPD9275	Approved
0.7202	Intermediate Similarity	NPD9274	Approved
0.72	Intermediate Similarity	NPD6502	Phase 2
0.7198	Intermediate Similarity	NPD2246	Approved
0.7198	Intermediate Similarity	NPD2248	Approved
0.7176	Intermediate Similarity	NPD1196	Approved
0.7173	Intermediate Similarity	NPD5937	Approved
0.7156	Intermediate Similarity	NPD8067	Phase 3
0.7118	Intermediate Similarity	NPD1195	Approved
0.7113	Intermediate Similarity	NPD4979	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD5848	Clinical (unspecified phase)
0.7087	Intermediate Similarity	NPD2899	Discontinued
0.7087	Intermediate Similarity	NPD5496	Approved
0.7081	Intermediate Similarity	NPD3793	Phase 3
0.7072	Intermediate Similarity	NPD3251	Approved
0.7059	Intermediate Similarity	NPD5417	Clinical (unspecified phase)
0.7052	Intermediate Similarity	NPD1543	Discontinued
0.7045	Intermediate Similarity	NPD5811	Approved
0.7039	Intermediate Similarity	NPD2379	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD2247	Approved
0.7033	Intermediate Similarity	NPD2249	Approved
0.702	Intermediate Similarity	NPD956	Clinical (unspecified phase)
0.7016	Intermediate Similarity	NPD6608	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD6962	Phase 2
0.6989	Remote Similarity	NPD4003	Phase 3
0.6985	Remote Similarity	NPD7064	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD1240	Approved
0.6915	Remote Similarity	NPD3823	Discontinued
0.6915	Remote Similarity	NPD5445	Approved
0.6912	Remote Similarity	NPD683	Approved
0.691	Remote Similarity	NPD3684	Discontinued
0.691	Remote Similarity	NPD3296	Phase 1
0.6902	Remote Similarity	NPD5186	Approved
0.6902	Remote Similarity	NPD5183	Approved
0.6884	Remote Similarity	NPD7566	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD6198	Phase 1
0.6866	Remote Similarity	NPD3298	Approved
0.6864	Remote Similarity	NPD1607	Approved
0.686	Remote Similarity	NPD6414	Clinical (unspecified phase)
0.6856	Remote Similarity	NPD5871	Discontinued
0.6854	Remote Similarity	NPD3259	Approved
0.6853	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD7174	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD3252	Approved
0.6828	Remote Similarity	NPD3953	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD3951	Phase 3
0.6828	Remote Similarity	NPD3952	Approved
0.6825	Remote Similarity	NPD4049	Phase 2
0.6824	Remote Similarity	NPD9279	Approved
0.6821	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD4302	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD1514	Discontinued
0.6788	Remote Similarity	NPD6793	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD1510	Phase 2
0.6784	Remote Similarity	NPD3297	Approved
0.678	Remote Similarity	NPD648	Clinical (unspecified phase)
0.678	Remote Similarity	NPD2737	Clinical (unspecified phase)
0.6778	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD2215	Approved
0.6774	Remote Similarity	NPD4373	Phase 2
0.6774	Remote Similarity	NPD2216	Approved
0.6771	Remote Similarity	NPD6045	Phase 3
0.6766	Remote Similarity	NPD7316	Discontinued
0.6766	Remote Similarity	NPD6795	Clinical (unspecified phase)
0.675	Remote Similarity	NPD9545	Approved
0.6748	Remote Similarity	NPD5416	Discontinued
0.6744	Remote Similarity	NPD2935	Discontinued
0.6742	Remote Similarity	NPD7417	Discontinued
0.6742	Remote Similarity	NPD1670	Discontinued
0.6738	Remote Similarity	NPD3451	Clinical (unspecified phase)
0.6733	Remote Similarity	NPD3802	Phase 3
0.6731	Remote Similarity	NPD7559	Phase 2
0.6727	Remote Similarity	NPD1203	Approved
0.6726	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6713	Remote Similarity	NPD4952	Phase 3
0.6701	Remote Similarity	NPD4466	Phase 1
0.6699	Remote Similarity	NPD6744	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD3750	Approved
0.6685	Remote Similarity	NPD3453	Discontinued
0.6685	Remote Similarity	NPD3778	Approved
0.6684	Remote Similarity	NPD5242	Approved
0.6682	Remote Similarity	NPD3925	Approved
0.6682	Remote Similarity	NPD5519	Discontinued
0.6681	Remote Similarity	NPD6525	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1549	Phase 2
0.6667	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4012	Approved
0.6667	Remote Similarity	NPD2361	Approved
0.6667	Remote Similarity	NPD5558	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3229	Phase 2
0.6667	Remote Similarity	NPD2339	Phase 3
0.6667	Remote Similarity	NPD7654	Discontinued
0.6667	Remote Similarity	NPD6799	Approved
0.665	Remote Similarity	NPD4668	Phase 2
0.665	Remote Similarity	NPD7597	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD3153	Approved
0.6649	Remote Similarity	NPD3154	Approved
0.6649	Remote Similarity	NPD1220	Phase 1
0.6647	Remote Similarity	NPD1551	Phase 2
0.6635	Remote Similarity	NPD1926	Approved
0.6635	Remote Similarity	NPD5632	Approved
0.6633	Remote Similarity	NPD4931	Phase 2
0.6632	Remote Similarity	NPD1221	Approved
0.6629	Remote Similarity	NPD1625	Approved
0.6617	Remote Similarity	NPD7811	Phase 3
0.6617	Remote Similarity	NPD7810	Phase 3
0.6615	Remote Similarity	NPD4515	Suspended
0.6614	Remote Similarity	NPD2359	Approved
0.6613	Remote Similarity	NPD6746	Phase 2
0.6609	Remote Similarity	NPD7083	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD1505	Phase 2
0.6602	Remote Similarity	NPD7585	Approved
0.6597	Remote Similarity	NPD2425	Phase 1
0.6593	Remote Similarity	NPD7411	Suspended
0.6593	Remote Similarity	NPD6385	Approved
0.6593	Remote Similarity	NPD2836	Approved
0.6593	Remote Similarity	NPD6386	Approved
0.6591	Remote Similarity	NPD4628	Phase 3
0.6578	Remote Similarity	NPD6457	Approved
0.6578	Remote Similarity	NPD2680	Approved
0.6578	Remote Similarity	NPD2681	Approved
0.6576	Remote Similarity	NPD7318	Phase 3
0.6573	Remote Similarity	NPD4357	Discontinued
0.6573	Remote Similarity	NPD2752	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD1189	Approved
0.6571	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.6566	Remote Similarity	NPD3819	Phase 2
0.6564	Remote Similarity	NPD5565	Discontinued
0.6562	Remote Similarity	NPD1483	Discontinued
0.6562	Remote Similarity	NPD6184	Discontinued
0.6553	Remote Similarity	NPD7583	Approved
0.655	Remote Similarity	NPD6722	Clinical (unspecified phase)
0.655	Remote Similarity	NPD5512	Phase 3
0.655	Remote Similarity	NPD8249	Clinical (unspecified phase)
0.6548	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.6548	Remote Similarity	NPD5928	Phase 1
0.6545	Remote Similarity	NPD9717	Approved
0.6543	Remote Similarity	NPD1759	Phase 1
0.6538	Remote Similarity	NPD5726	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD5860	Discontinued
0.6536	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6536	Remote Similarity	NPD4888	Discontinued
0.6533	Remote Similarity	NPD5984	Phase 2
0.6528	Remote Similarity	NPD5192	Clinical (unspecified phase)
0.6527	Remote Similarity	NPD9567	Approved
0.6527	Remote Similarity	NPD552	Approved
0.6527	Remote Similarity	NPD553	Approved
0.6524	Remote Similarity	NPD1414	Approved
0.6524	Remote Similarity	NPD1411	Approved
0.6524	Remote Similarity	NPD1413	Approved
0.6522	Remote Similarity	NPD4642	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD2514	Approved
0.6522	Remote Similarity	NPD9493	Approved
0.6519	Remote Similarity	NPD950	Clinical (unspecified phase)
0.6518	Remote Similarity	NPD1852	Discontinued
0.6513	Remote Similarity	NPD927	Approved
0.6508	Remote Similarity	NPD1913	Phase 1
0.6507	Remote Similarity	NPD7703	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD6905	Phase 2
0.6505	Remote Similarity	NPD7075	Discontinued
0.6505	Remote Similarity	NPD6971	Discontinued
0.6505	Remote Similarity	NPD8005	Clinical (unspecified phase)
0.65	Remote Similarity	NPD4186	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6495	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6495	Remote Similarity	NPD2802	Phase 3
0.6495	Remote Similarity	NPD3253	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD3558	Approved
0.6486	Remote Similarity	NPD3560	Approved
0.6486	Remote Similarity	NPD3556	Approved
0.6486	Remote Similarity	NPD3557	Approved
0.6486	Remote Similarity	NPD3559	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD1758	Phase 1
0.6479	Remote Similarity	NPD7395	Discontinued
0.6476	Remote Similarity	NPD5488	Discontinued
0.6474	Remote Similarity	NPD5822	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD6894	Phase 1
0.6473	Remote Similarity	NPD7584	Approved

Structure

CID9475 OpenBabel06191715332D 22 23 0 0 0 0 0 0 0 0999 V2000 4.3301 4.5000 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 -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 -0.8660 1.5000 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 4.3301 2.5000 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 2.5981 2.5000 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 3.4641 1.0000 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 2.5981 1.5000 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 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 1.7321 1.0000 0.0000 N 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 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 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 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 12 2 0 0 0 0 6 14 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 3 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11438059
ChEMBL	CHEMBL512548
ZINC

Physicochemical Properties

Molecular Weight:	301.10
ALogP:	-0.5825
MLogP:	2.56
XLogP:	3.533
# Rotatable Bonds:	9
Polar Surface Area:	88.35
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	22

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