NPASS Natural Product

Natural Product: NPC475346

Natural Product ID:	NPC475346
Common Name:	3-Beta-Hydroxy-27-P-(E)-Coumaroyloxyurs-12-En-28-Oic Acid
IUPAC Name:	(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Synonyms:
Molecular Formula:	C39H54O5
Standard InCHIKey:	NOTLGMDYQMIWNO-ZBFFZJPBSA-N
Standard InCHI:	InChI=1S/C39H54O5/c1-24-15-20-38(34(43)44)21-22-39(23-28(41)12-9-26-7-10-27(40)11-8-26)29(33(38)25(24)2)13-14-31-36(5)18-17-32(42)35(3,4)30(36)16-19-37(31,39)6/h7-13,24-25,30-33,40,42H,14-23H2,1-6H3,(H,43,44)/b12-9+/t24-,25+,30+,31-,32+,33+,36+,37-,38+,39+/m1/s1
Canonical SMILES:	O=C(C[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)[C@@H](C)[C@@H](CC3)C)C(=O)O)/C=C/c1ccc(cc1)O
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
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota				PMID[10869194]

Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	5
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	=	0.6	ug/ml	23131412
NPT658	Cell Line	HT1197	Homo sapiens	IC50	=	3.2	ug/ml	23234371
NPT148	Cell Line	HCT-15	Homo sapiens	IC50	=	2.4	ug/ml	11374948
NPT886	Cell Line	NIH3T3	Mus musculus	IC50	=	24300	nM	20585132
NPT4581	Individual Protein	Phospholipase C-gamma-1	Homo sapiens	IC50	=	9500	nM	19921834
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	2.8	ug/ml	20550123

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 NPC475346 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	193
0.1-0.2	934
0.2-0.3	1570
0.3-0.4	3216
0.4-0.5	6188
0.5-0.6	7652
0.6-0.7	9099
0.7-0.8	1881
0.8-0.85	100
0.85-0.9	34
0.9-0.95	12
0.95-1	10

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC475457
1.0	High Similarity	NPC475627
1.0	High Similarity	NPC18982
0.9615	High Similarity	NPC249817
0.9542	High Similarity	NPC198621
0.9542	High Similarity	NPC216940
0.9542	High Similarity	NPC475482
0.9542	High Similarity	NPC22676
0.9538	High Similarity	NPC477874
0.9538	High Similarity	NPC173569
0.9328	High Similarity	NPC27518
0.9328	High Similarity	NPC304110
0.9185	High Similarity	NPC472801
0.9185	High Similarity	NPC172311
0.9179	High Similarity	NPC234548
0.9179	High Similarity	NPC248287
0.9124	High Similarity	NPC25491
0.9098	High Similarity	NPC472804
0.9098	High Similarity	NPC43353
0.9077	High Similarity	NPC86257
0.9051	High Similarity	NPC477873
0.9051	High Similarity	NPC469447
0.8921	High Similarity	NPC53520
0.8881	High Similarity	NPC11266
0.8865	High Similarity	NPC477483
0.8865	High Similarity	NPC325032
0.8811	High Similarity	NPC475311
0.8811	High Similarity	NPC473579
0.8811	High Similarity	NPC475454
0.8811	High Similarity	NPC473680
0.8769	High Similarity	NPC137416
0.8759	High Similarity	NPC182249
0.8723	High Similarity	NPC8102
0.8723	High Similarity	NPC66894
0.8696	High Similarity	NPC271494
0.8696	High Similarity	NPC473591
0.8696	High Similarity	NPC155192
0.8686	High Similarity	NPC471152
0.8681	High Similarity	NPC118033
0.8671	High Similarity	NPC279442
0.8623	High Similarity	NPC116742
0.8623	High Similarity	NPC139243
0.8621	High Similarity	NPC473773
0.8621	High Similarity	NPC475579
0.8611	High Similarity	NPC327962
0.8603	High Similarity	NPC194970
0.8582	High Similarity	NPC477207
0.8561	High Similarity	NPC470616
0.8561	High Similarity	NPC470617
0.8561	High Similarity	NPC71610
0.855	High Similarity	NPC265413
0.855	High Similarity	NPC10154
0.8542	High Similarity	NPC473719
0.8519	High Similarity	NPC18798
0.8516	High Similarity	NPC42657
0.8511	High Similarity	NPC477209
0.844	Intermediate Similarity	NPC35212
0.8421	Intermediate Similarity	NPC471929
0.8421	Intermediate Similarity	NPC471935
0.8421	Intermediate Similarity	NPC471930
0.8417	Intermediate Similarity	NPC477592
0.8409	Intermediate Similarity	NPC181334
0.8409	Intermediate Similarity	NPC474532
0.8406	Intermediate Similarity	NPC279463
0.8406	Intermediate Similarity	NPC103082
0.8397	Intermediate Similarity	NPC478058
0.8394	Intermediate Similarity	NPC476282
0.8382	Intermediate Similarity	NPC243305
0.838	Intermediate Similarity	NPC252133
0.838	Intermediate Similarity	NPC235557
0.838	Intermediate Similarity	NPC310621
0.837	Intermediate Similarity	NPC117899
0.8369	Intermediate Similarity	NPC470035
0.8369	Intermediate Similarity	NPC473612
0.8346	Intermediate Similarity	NPC87985
0.8333	Intermediate Similarity	NPC471187
0.8333	Intermediate Similarity	NPC198014
0.8322	Intermediate Similarity	NPC472807
0.8322	Intermediate Similarity	NPC26045
0.8321	Intermediate Similarity	NPC162935
0.8321	Intermediate Similarity	NPC154696
0.8321	Intermediate Similarity	NPC249340
0.8311	Intermediate Similarity	NPC105942
0.8311	Intermediate Similarity	NPC205392
0.8296	Intermediate Similarity	NPC193203
0.8296	Intermediate Similarity	NPC229894
0.8288	Intermediate Similarity	NPC477206
0.8284	Intermediate Similarity	NPC171007
0.8284	Intermediate Similarity	NPC190849
0.8276	Intermediate Similarity	NPC472936
0.8276	Intermediate Similarity	NPC472937
0.8276	Intermediate Similarity	NPC472938
0.8273	Intermediate Similarity	NPC477596
0.8264	Intermediate Similarity	NPC307205
0.8261	Intermediate Similarity	NPC78307
0.8258	Intermediate Similarity	NPC121168
0.8252	Intermediate Similarity	NPC184935
0.8248	Intermediate Similarity	NPC476847
0.8248	Intermediate Similarity	NPC471851
0.8244	Intermediate Similarity	NPC241001
0.8244	Intermediate Similarity	NPC259703
0.8244	Intermediate Similarity	NPC32322
0.8244	Intermediate Similarity	NPC164852
0.8227	Intermediate Similarity	NPC477593
0.8222	Intermediate Similarity	NPC30491
0.8222	Intermediate Similarity	NPC262936
0.8201	Intermediate Similarity	NPC202225
0.8201	Intermediate Similarity	NPC477594
0.8182	Intermediate Similarity	NPC253627
0.8168	Intermediate Similarity	NPC318552
0.8168	Intermediate Similarity	NPC190501
0.8156	Intermediate Similarity	NPC475957
0.8151	Intermediate Similarity	NPC470330
0.8151	Intermediate Similarity	NPC477208
0.8148	Intermediate Similarity	NPC470753
0.8148	Intermediate Similarity	NPC473220
0.8129	Intermediate Similarity	NPC203486
0.8125	Intermediate Similarity	NPC30846
0.8125	Intermediate Similarity	NPC471972
0.8125	Intermediate Similarity	NPC471971
0.8125	Intermediate Similarity	NPC469855
0.812	Intermediate Similarity	NPC11250
0.8108	Intermediate Similarity	NPC472939
0.8102	Intermediate Similarity	NPC25736
0.8102	Intermediate Similarity	NPC131684
0.8099	Intermediate Similarity	NPC471974
0.8099	Intermediate Similarity	NPC469681
0.8099	Intermediate Similarity	NPC469680
0.8088	Intermediate Similarity	NPC78364
0.8088	Intermediate Similarity	NPC69424
0.8088	Intermediate Similarity	NPC176130
0.8088	Intermediate Similarity	NPC84672
0.8088	Intermediate Similarity	NPC72667
0.8082	Intermediate Similarity	NPC470038
0.8074	Intermediate Similarity	NPC275576
0.8074	Intermediate Similarity	NPC470765
0.8071	Intermediate Similarity	NPC471913
0.8069	Intermediate Similarity	NPC478164
0.8058	Intermediate Similarity	NPC165612
0.8056	Intermediate Similarity	NPC477595
0.8052	Intermediate Similarity	NPC266365
0.8042	Intermediate Similarity	NPC471875
0.803	Intermediate Similarity	NPC478121
0.8028	Intermediate Similarity	NPC49911
0.8028	Intermediate Similarity	NPC277559
0.8015	Intermediate Similarity	NPC169913
0.8015	Intermediate Similarity	NPC254492
0.8015	Intermediate Similarity	NPC269598
0.8015	Intermediate Similarity	NPC283508
0.8015	Intermediate Similarity	NPC35341
0.8014	Intermediate Similarity	NPC469856
0.8014	Intermediate Similarity	NPC469854
0.8	Intermediate Similarity	NPC126516
0.8	Intermediate Similarity	NPC477139
0.8	Intermediate Similarity	NPC49742
0.8	Intermediate Similarity	NPC48671
0.7987	Intermediate Similarity	NPC116292
0.7987	Intermediate Similarity	NPC267469
0.7987	Intermediate Similarity	NPC470619
0.7987	Intermediate Similarity	NPC162569
0.7987	Intermediate Similarity	NPC470618
0.7987	Intermediate Similarity	NPC87630
0.7987	Intermediate Similarity	NPC145527
0.7987	Intermediate Similarity	NPC35160
0.7987	Intermediate Similarity	NPC208785
0.7987	Intermediate Similarity	NPC179128
0.7985	Intermediate Similarity	NPC176208
0.7984	Intermediate Similarity	NPC285350
0.7971	Intermediate Similarity	NPC288290
0.7971	Intermediate Similarity	NPC475138
0.7971	Intermediate Similarity	NPC276238
0.7971	Intermediate Similarity	NPC171460
0.7969	Intermediate Similarity	NPC228425
0.7959	Intermediate Similarity	NPC320734
0.7959	Intermediate Similarity	NPC478160
0.7958	Intermediate Similarity	NPC7464
0.7955	Intermediate Similarity	NPC473974
0.7955	Intermediate Similarity	NPC126002
0.7955	Intermediate Similarity	NPC258366
0.7955	Intermediate Similarity	NPC31296
0.7955	Intermediate Similarity	NPC93071
0.7955	Intermediate Similarity	NPC79933
0.7953	Intermediate Similarity	NPC222905
0.7945	Intermediate Similarity	NPC199936
0.7945	Intermediate Similarity	NPC474599
0.7941	Intermediate Similarity	NPC137750
0.7939	Intermediate Similarity	NPC477136
0.7933	Intermediate Similarity	NPC140133
0.7933	Intermediate Similarity	NPC470037
0.7933	Intermediate Similarity	NPC261659
0.7931	Intermediate Similarity	NPC477468
0.7926	Intermediate Similarity	NPC174991
0.7923	Intermediate Similarity	NPC23402
0.7923	Intermediate Similarity	NPC147179
0.7919	Intermediate Similarity	NPC146388
0.7919	Intermediate Similarity	NPC253591
0.7917	Intermediate Similarity	NPC79372
0.7914	Intermediate Similarity	NPC108129
0.791	Intermediate Similarity	NPC293831
0.791	Intermediate Similarity	NPC369

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475346 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	212
0.1-0.2	831
0.2-0.3	1215
0.3-0.4	2322
0.4-0.5	2347
0.5-0.6	1545
0.6-0.7	611
0.7-0.8	72
0.8-0.85	5
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8978	High Similarity	NPD8166	Discontinued
0.8248	Intermediate Similarity	NPD6663	Approved
0.8222	Intermediate Similarity	NPD5736	Approved
0.8168	Intermediate Similarity	NPD3019	Approved
0.8168	Intermediate Similarity	NPD2932	Approved
0.8056	Intermediate Similarity	NPD7003	Approved
0.7987	Intermediate Similarity	NPD7458	Discontinued
0.7785	Intermediate Similarity	NPD6273	Approved
0.7744	Intermediate Similarity	NPD3091	Approved
0.7704	Intermediate Similarity	NPD3026	Approved
0.7704	Intermediate Similarity	NPD3023	Approved
0.7687	Intermediate Similarity	NPD3024	Approved
0.7687	Intermediate Similarity	NPD3025	Approved
0.7655	Intermediate Similarity	NPD5404	Approved
0.7655	Intermediate Similarity	NPD5406	Approved
0.7655	Intermediate Similarity	NPD5405	Approved
0.7655	Intermediate Similarity	NPD5408	Approved
0.7595	Intermediate Similarity	NPD8127	Discontinued
0.7518	Intermediate Similarity	NPD3092	Approved
0.7517	Intermediate Similarity	NPD7910	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD3095	Discontinued
0.7483	Intermediate Similarity	NPD8032	Phase 2
0.7467	Intermediate Similarity	NPD7236	Approved
0.7466	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7444	Intermediate Similarity	NPD5951	Approved
0.7429	Intermediate Similarity	NPD3094	Phase 2
0.7429	Intermediate Similarity	NPD1470	Approved
0.7391	Intermediate Similarity	NPD1201	Approved
0.7389	Intermediate Similarity	NPD8438	Clinical (unspecified phase)
0.7385	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7343	Intermediate Similarity	NPD7008	Discontinued
0.7333	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD4628	Phase 3
0.7313	Intermediate Similarity	NPD2629	Approved
0.731	Intermediate Similarity	NPD4140	Approved
0.7303	Intermediate Similarity	NPD7390	Discontinued
0.7299	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7293	Intermediate Similarity	NPD7094	Approved
0.7293	Intermediate Similarity	NPD6858	Approved
0.7292	Intermediate Similarity	NPD3764	Approved
0.729	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD1283	Approved
0.7226	Intermediate Similarity	NPD7239	Suspended
0.7183	Intermediate Similarity	NPD1164	Approved
0.7181	Intermediate Similarity	NPD2935	Discontinued
0.7165	Intermediate Similarity	NPD3020	Approved
0.7162	Intermediate Similarity	NPD7097	Phase 1
0.7152	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6355	Discontinued
0.7125	Intermediate Similarity	NPD7768	Phase 2
0.7123	Intermediate Similarity	NPD7715	Approved
0.7123	Intermediate Similarity	NPD7714	Approved
0.7123	Intermediate Similarity	NPD7961	Discontinued
0.7122	Intermediate Similarity	NPD4626	Approved
0.7122	Intermediate Similarity	NPD4059	Approved
0.7114	Intermediate Similarity	NPD2799	Discontinued
0.7114	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD4869	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD3750	Approved
0.7103	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD8312	Approved
0.7101	Intermediate Similarity	NPD8313	Approved
0.7093	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.708	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD2797	Approved
0.7055	Intermediate Similarity	NPD3268	Approved
0.7055	Intermediate Similarity	NPD6798	Discontinued
0.7031	Intermediate Similarity	NPD2066	Phase 3
0.7029	Intermediate Similarity	NPD7610	Discontinued
0.7025	Intermediate Similarity	NPD7028	Phase 2
0.7021	Intermediate Similarity	NPD1281	Approved
0.7	Intermediate Similarity	NPD6647	Phase 2
0.7	Intermediate Similarity	NPD7742	Approved
0.7	Intermediate Similarity	NPD7743	Approved
0.7	Intermediate Similarity	NPD7819	Suspended
0.6993	Remote Similarity	NPD4110	Phase 3
0.6993	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD7095	Approved
0.6984	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD9545	Approved
0.6977	Remote Similarity	NPD8150	Discontinued
0.6972	Remote Similarity	NPD3972	Approved
0.6959	Remote Similarity	NPD2979	Phase 3
0.6959	Remote Similarity	NPD4060	Phase 1
0.6957	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD6190	Approved
0.6948	Remote Similarity	NPD8131	Suspended
0.694	Remote Similarity	NPD3021	Approved
0.694	Remote Similarity	NPD3022	Approved
0.6937	Remote Similarity	NPD37	Approved
0.6929	Remote Similarity	NPD2860	Approved
0.6929	Remote Similarity	NPD2859	Approved
0.6929	Remote Similarity	NPD1651	Approved
0.6929	Remote Similarity	NPD5691	Approved
0.6928	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6917	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6912	Remote Similarity	NPD7635	Approved
0.6908	Remote Similarity	NPD2346	Discontinued
0.6908	Remote Similarity	NPD7266	Discontinued
0.6905	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD3300	Phase 2
0.6901	Remote Similarity	NPD5351	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD5350	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD2798	Approved
0.6894	Remote Similarity	NPD8455	Phase 2
0.6889	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD3400	Discontinued
0.6875	Remote Similarity	NPD6677	Suspended
0.687	Remote Similarity	NPD1930	Approved
0.687	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.687	Remote Similarity	NPD1929	Approved
0.6861	Remote Similarity	NPD7159	Clinical (unspecified phase)
0.685	Remote Similarity	NPD2933	Approved
0.685	Remote Similarity	NPD2934	Approved
0.6846	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD3620	Phase 2
0.6845	Remote Similarity	NPD7228	Approved
0.6842	Remote Similarity	NPD6099	Approved
0.6842	Remote Similarity	NPD6100	Approved
0.6842	Remote Similarity	NPD2438	Suspended
0.6838	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD9493	Approved
0.6818	Remote Similarity	NPD1237	Approved
0.6818	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.681	Remote Similarity	NPD4966	Approved
0.681	Remote Similarity	NPD7057	Phase 3
0.681	Remote Similarity	NPD4965	Approved
0.681	Remote Similarity	NPD4967	Phase 2
0.681	Remote Similarity	NPD7058	Phase 2
0.6806	Remote Similarity	NPD5327	Phase 3
0.6805	Remote Similarity	NPD5844	Phase 1
0.68	Remote Similarity	NPD5735	Approved
0.6797	Remote Similarity	NPD1809	Phase 2
0.6797	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6791	Remote Similarity	NPD2342	Discontinued
0.6786	Remote Similarity	NPD7473	Discontinued
0.6782	Remote Similarity	NPD8434	Phase 2
0.6781	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6779	Remote Similarity	NPD6233	Phase 2
0.6776	Remote Similarity	NPD7305	Phase 1
0.6776	Remote Similarity	NPD3748	Approved
0.677	Remote Similarity	NPD7411	Suspended
0.6768	Remote Similarity	NPD7075	Discontinued
0.6766	Remote Similarity	NPD8051	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD255	Approved
0.6763	Remote Similarity	NPD4198	Discontinued
0.6763	Remote Similarity	NPD256	Approved
0.6761	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD1876	Approved
0.675	Remote Similarity	NPD3226	Approved
0.6747	Remote Similarity	NPD6959	Discontinued
0.6746	Remote Similarity	NPD7515	Phase 2
0.6744	Remote Similarity	NPD288	Approved
0.6741	Remote Similarity	NPD9266	Approved
0.6741	Remote Similarity	NPD74	Approved
0.6739	Remote Similarity	NPD1241	Discontinued
0.6736	Remote Similarity	NPD4878	Approved
0.6735	Remote Similarity	NPD4208	Discontinued
0.6732	Remote Similarity	NPD2531	Phase 2
0.6732	Remote Similarity	NPD4477	Approved
0.6732	Remote Similarity	NPD4476	Approved
0.6727	Remote Similarity	NPD6234	Discontinued
0.6718	Remote Similarity	NPD289	Clinical (unspecified phase)
0.6713	Remote Similarity	NPD3847	Discontinued
0.6712	Remote Similarity	NPD3266	Approved
0.6712	Remote Similarity	NPD3267	Approved
0.6711	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD2313	Discontinued
0.6708	Remote Similarity	NPD4380	Phase 2
0.6692	Remote Similarity	NPD5909	Discontinued
0.6691	Remote Similarity	NPD4750	Phase 3
0.669	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.669	Remote Similarity	NPD1755	Approved
0.669	Remote Similarity	NPD4093	Discontinued
0.669	Remote Similarity	NPD5585	Approved
0.669	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD2605	Approved
0.6689	Remote Similarity	NPD2606	Approved
0.6688	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD5763	Approved
0.6688	Remote Similarity	NPD5762	Approved
0.6687	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1510	Phase 2
0.6667	Remote Similarity	NPD4624	Approved
0.6667	Remote Similarity	NPD9267	Approved
0.6667	Remote Similarity	NPD9263	Approved
0.6667	Remote Similarity	NPD9264	Approved
0.6667	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4308	Phase 3
0.6667	Remote Similarity	NPD844	Approved
0.6667	Remote Similarity	NPD4956	Approved
0.6647	Remote Similarity	NPD7799	Discontinued
0.6646	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD6353	Approved
0.6645	Remote Similarity	NPD4534	Discontinued
0.6645	Remote Similarity	NPD970	Clinical (unspecified phase)

Structure

NPC475346 OpenBabel07101718182D 44 49 0 0 1 0 0 0 0 0999 V2000 2.5461 -3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 -1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 4.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9409 0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2435 0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9409 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 -2.9400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6974 -1.9600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0922 0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8487 1.4700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8487 4.4100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8487 -1.4700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8487 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 2.4500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 0.9800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.9600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6383 2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -0.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 5.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 -1.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -3.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 35 1 0 0 0 0 4 35 1 0 0 0 0 6 37 1 0 0 0 0 7 10 1 0 0 0 0 7 26 2 0 0 0 0 8 11 2 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 26 1 0 0 0 0 10 27 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 2 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 28 1 0 0 0 0 24 1 1 6 0 0 0 24 25 1 0 0 0 0 25 2 1 1 0 0 0 25 33 1 0 0 0 0 27 40 1 0 0 0 0 28 41 2 0 0 0 0 29 33 1 0 0 0 0 29 39 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 1 0 0 0 31 36 1 1 0 0 0 31 37 1 0 0 0 0 32 35 1 0 0 0 0 32 42 1 1 0 0 0 33 38 1 6 0 0 0 34 43 2 0 0 0 0 34 44 1 0 0 0 0 36 5 1 1 0 0 0 37 39 1 6 0 0 0 38 34 1 1 0 0 0 39 23 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44583698
ChEMBL	CHEMBL503874
ZINC

Physicochemical Properties

Molecular Weight:	602.40
ALogP:	0.5136
MLogP:	5.2
XLogP:	9.877
# Rotatable Bonds:	14
Polar Surface Area:	94.83
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	6
# Heavy Atoms:	44

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