NPASS Natural Product

Natural Product: NPC474514

Natural Product ID:	NPC474514
Common Name:	Steganoate B
IUPAC Name:
Synonyms:
Molecular Formula:	C23H26O8
Standard InCHIKey:	PSZQHRCYUYZKHC-HZPDHXFCSA-N
Standard InCHI:	InChI=1S/C23H26O8/c1-25-16-6-12-7-18-19(31-11-30-18)9-13(12)21-14(8-15(16)23(24)29-5)17(26-2)10-20(27-3)22(21)28-4/h7,9-10,15-16H,6,8,11H2,1-5H3/t15-,16-/m1/s1
Canonical SMILES:	COC(=O)[C@@H]1Cc2c(OC)cc(c(c2c2c(C[C@H]1OC)cc1c(c2)OCO1)OC)OC
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
NPO22886	Steganotaenia araliacea	Species	Apiaceae	Eukaryota	Stem barks			PMID[8133298]

Biological Activity

Activity Type	# Activity
ED50	12
Others	3

Activity Type	# Activity
Cell Line	8
Others	7

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT858	Cell Line	LNCaP	Homo sapiens	ED50	>	20	ug/ml	24411199
NPT1851	Cell Line	Col2	Homo sapiens	ED50	=	9.9	ug/ml	21334896
NPT762	Cell Line	A-431	Homo sapiens	ED50	=	6.7	ug/ml	25237727
NPT2	Others	Unspecified		ED50	=	7.8	ug/ml	15646539
NPT2	Others	Unspecified		ED50	=	17.3	ug/ml	26287401
NPT133	Cell Line	ZR-75-1	Homo sapiens	ED50	=	4.7	ug/ml	17664328
NPT2	Others	Unspecified		ED50	=	0.8	ug/ml	24467317
NPT91	Cell Line	KB	Homo sapiens	ED50	=	9.2	ug/ml	24456578
NPT2	Others	Unspecified		Activity	=	100	%	9834152
NPT2049	Cell Line	HT	Homo sapiens	ED50	=	11.5	ug/ml	10425121
NPT2	Others	Unspecified		ED50	=	59.3	ug/ml	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	ED50	=	14.9	ug/ml	20923180
NPT1034	Cell Line	Lu1	Homo sapiens	ED50	=	5.5	ug/ml	20923180
NPT2	Others	Unspecified		Activity	=	0	%	22209731
NPT2	Others	Unspecified		Activity	=	100	%	24601675

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 NPC474514 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	308
0.1-0.2	1217
0.2-0.3	2377
0.3-0.4	5551
0.4-0.5	7556
0.5-0.6	3157
0.6-0.7	5034
0.7-0.8	5265
0.8-0.85	285
0.85-0.9	117
0.9-0.95	22
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9329	High Similarity	NPC303519
0.9276	High Similarity	NPC477380
0.9252	High Similarity	NPC321958
0.9252	High Similarity	NPC321696
0.9247	High Similarity	NPC474036
0.9216	High Similarity	NPC477885
0.9184	High Similarity	NPC318286
0.9184	High Similarity	NPC327651
0.9178	High Similarity	NPC218510
0.9178	High Similarity	NPC76415
0.9156	High Similarity	NPC325122
0.9145	High Similarity	NPC348849
0.9145	High Similarity	NPC178195
0.9116	High Similarity	NPC18211
0.9116	High Similarity	NPC326144
0.9116	High Similarity	NPC143092
0.902	High Similarity	NPC273578
0.9007	High Similarity	NPC316989
0.9	High Similarity	NPC198129
0.9	High Similarity	NPC327352
0.9	High Similarity	NPC252281
0.9	High Similarity	NPC477375
0.8994	High Similarity	NPC471180
0.8993	High Similarity	NPC87295
0.8981	High Similarity	NPC61141
0.8961	High Similarity	NPC238834
0.894	High Similarity	NPC477374
0.894	High Similarity	NPC322426
0.894	High Similarity	NPC477376
0.894	High Similarity	NPC85141
0.8924	High Similarity	NPC469475
0.8924	High Similarity	NPC469518
0.8889	High Similarity	NPC220577
0.8882	High Similarity	NPC477883
0.8874	High Similarity	NPC316676
0.8874	High Similarity	NPC325720
0.8874	High Similarity	NPC304821
0.8868	High Similarity	NPC477884
0.8831	High Similarity	NPC474606
0.8827	High Similarity	NPC471181
0.8824	High Similarity	NPC13985
0.8824	High Similarity	NPC210642
0.8824	High Similarity	NPC475756
0.8797	High Similarity	NPC191352
0.8797	High Similarity	NPC319749
0.8797	High Similarity	NPC258322
0.8782	High Similarity	NPC301897
0.8774	High Similarity	NPC473425
0.8773	High Similarity	NPC477881
0.8766	High Similarity	NPC471154
0.8766	High Similarity	NPC104353
0.8759	High Similarity	NPC145722
0.8759	High Similarity	NPC185680
0.8759	High Similarity	NPC256776
0.8758	High Similarity	NPC149505
0.8758	High Similarity	NPC473989
0.8742	High Similarity	NPC280778
0.8742	High Similarity	NPC469512
0.8725	High Similarity	NPC40237
0.8725	High Similarity	NPC151423
0.871	High Similarity	NPC77237
0.871	High Similarity	NPC16791
0.871	High Similarity	NPC245948
0.871	High Similarity	NPC217708
0.871	High Similarity	NPC53669
0.871	High Similarity	NPC308739
0.871	High Similarity	NPC477377
0.871	High Similarity	NPC297271
0.871	High Similarity	NPC24562
0.871	High Similarity	NPC126405
0.8707	High Similarity	NPC865
0.8701	High Similarity	NPC224472
0.8701	High Similarity	NPC474975
0.8693	High Similarity	NPC477698
0.8688	High Similarity	NPC475865
0.8667	High Similarity	NPC474288
0.8667	High Similarity	NPC324962
0.8662	High Similarity	NPC29727
0.8659	High Similarity	NPC474568
0.8654	High Similarity	NPC312763
0.8654	High Similarity	NPC57211
0.8654	High Similarity	NPC198461
0.8645	High Similarity	NPC475229
0.8645	High Similarity	NPC477378
0.8645	High Similarity	NPC56184
0.8642	High Similarity	NPC42230
0.8639	High Similarity	NPC32189
0.8639	High Similarity	NPC471182
0.8634	High Similarity	NPC475953
0.8634	High Similarity	NPC474647
0.8616	High Similarity	NPC474770
0.8614	High Similarity	NPC477882
0.8614	High Similarity	NPC477880
0.8609	High Similarity	NPC218841
0.8609	High Similarity	NPC92693
0.8609	High Similarity	NPC475000
0.8608	High Similarity	NPC207584
0.8608	High Similarity	NPC19947
0.86	High Similarity	NPC103637
0.86	High Similarity	NPC230538
0.86	High Similarity	NPC210354
0.86	High Similarity	NPC229172
0.86	High Similarity	NPC176586
0.86	High Similarity	NPC36531
0.8599	High Similarity	NPC476065
0.8598	High Similarity	NPC469506
0.8598	High Similarity	NPC178737
0.859	High Similarity	NPC52623
0.8581	High Similarity	NPC164082
0.858	High Similarity	NPC83049
0.858	High Similarity	NPC320471
0.858	High Similarity	NPC118162
0.8571	High Similarity	NPC72796
0.8571	High Similarity	NPC44245
0.8562	High Similarity	NPC101755
0.8562	High Similarity	NPC80230
0.8562	High Similarity	NPC304687
0.8562	High Similarity	NPC65574
0.8562	High Similarity	NPC104024
0.8553	High Similarity	NPC475868
0.8544	High Similarity	NPC32373
0.8544	High Similarity	NPC473323
0.8544	High Similarity	NPC237946
0.8535	High Similarity	NPC136757
0.8535	High Similarity	NPC478213
0.8528	High Similarity	NPC79322
0.8528	High Similarity	NPC474948
0.8528	High Similarity	NPC311912
0.8526	High Similarity	NPC477699
0.8526	High Similarity	NPC279061
0.8523	High Similarity	NPC53722
0.8523	High Similarity	NPC290714
0.8523	High Similarity	NPC201404
0.8514	High Similarity	NPC11453
0.8514	High Similarity	NPC143895
0.8506	High Similarity	NPC40654
0.8506	High Similarity	NPC262804
0.85	High Similarity	NPC96593
0.85	High Similarity	NPC63061
0.8497	Intermediate Similarity	NPC193779
0.8491	Intermediate Similarity	NPC258644
0.8491	Intermediate Similarity	NPC475592
0.8487	Intermediate Similarity	NPC172171
0.8487	Intermediate Similarity	NPC177644
0.8487	Intermediate Similarity	NPC121661
0.8487	Intermediate Similarity	NPC239254
0.8487	Intermediate Similarity	NPC191158
0.8487	Intermediate Similarity	NPC73467
0.8481	Intermediate Similarity	NPC478238
0.8476	Intermediate Similarity	NPC88557
0.8471	Intermediate Similarity	NPC153008
0.8471	Intermediate Similarity	NPC148497
0.8471	Intermediate Similarity	NPC475116
0.8467	Intermediate Similarity	NPC216434
0.8467	Intermediate Similarity	NPC103448
0.8452	Intermediate Similarity	NPC177476
0.8452	Intermediate Similarity	NPC262455
0.8447	Intermediate Similarity	NPC239890
0.8447	Intermediate Similarity	NPC288149
0.8447	Intermediate Similarity	NPC209411
0.8446	Intermediate Similarity	NPC211386
0.8438	Intermediate Similarity	NPC125713
0.8431	Intermediate Similarity	NPC474158
0.8431	Intermediate Similarity	NPC166506
0.8431	Intermediate Similarity	NPC110763
0.8431	Intermediate Similarity	NPC27106
0.8431	Intermediate Similarity	NPC197352
0.8431	Intermediate Similarity	NPC189239
0.8428	Intermediate Similarity	NPC469474
0.8414	Intermediate Similarity	NPC153547
0.8408	Intermediate Similarity	NPC473732
0.8395	Intermediate Similarity	NPC478199
0.8389	Intermediate Similarity	NPC209229
0.8387	Intermediate Similarity	NPC477879
0.8385	Intermediate Similarity	NPC91634
0.8385	Intermediate Similarity	NPC119910
0.8385	Intermediate Similarity	NPC268718
0.8385	Intermediate Similarity	NPC150943
0.8377	Intermediate Similarity	NPC154971
0.8377	Intermediate Similarity	NPC213482
0.8377	Intermediate Similarity	NPC296575
0.8377	Intermediate Similarity	NPC252286
0.8375	Intermediate Similarity	NPC163527
0.8375	Intermediate Similarity	NPC181168
0.8375	Intermediate Similarity	NPC115281
0.8366	Intermediate Similarity	NPC87883
0.8365	Intermediate Similarity	NPC476642
0.8355	Intermediate Similarity	NPC184684
0.8355	Intermediate Similarity	NPC184641
0.8355	Intermediate Similarity	NPC474295
0.8355	Intermediate Similarity	NPC287124
0.8355	Intermediate Similarity	NPC133934
0.8354	Intermediate Similarity	NPC308555
0.8333	Intermediate Similarity	NPC152424
0.8333	Intermediate Similarity	NPC476058
0.8333	Intermediate Similarity	NPC477695
0.8333	Intermediate Similarity	NPC125570
0.8333	Intermediate Similarity	NPC293757
0.8333	Intermediate Similarity	NPC196420
0.8333	Intermediate Similarity	NPC100465

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474514 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	308
0.1-0.2	903
0.2-0.3	1704
0.3-0.4	2762
0.4-0.5	1885
0.5-0.6	1030
0.6-0.7	466
0.7-0.8	93
0.8-0.85	6
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.871	High Similarity	NPD37	Approved
0.8544	High Similarity	NPD4966	Approved
0.8544	High Similarity	NPD4967	Phase 2
0.8544	High Similarity	NPD4965	Approved
0.8447	Intermediate Similarity	NPD7199	Phase 2
0.8438	Intermediate Similarity	NPD6234	Discontinued
0.8344	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.8269	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8084	Intermediate Similarity	NPD7228	Approved
0.8049	Intermediate Similarity	NPD5494	Approved
0.7952	Intermediate Similarity	NPD6232	Discontinued
0.7917	Intermediate Similarity	NPD7473	Discontinued
0.7895	Intermediate Similarity	NPD7240	Approved
0.787	Intermediate Similarity	NPD3818	Discontinued
0.7824	Intermediate Similarity	NPD5844	Phase 1
0.7805	Intermediate Similarity	NPD3817	Phase 2
0.7746	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD3705	Approved
0.7736	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7674	Intermediate Similarity	NPD7074	Phase 3
0.7616	Intermediate Similarity	NPD7054	Approved
0.7576	Intermediate Similarity	NPD1934	Approved
0.7572	Intermediate Similarity	NPD7472	Approved
0.756	Intermediate Similarity	NPD919	Approved
0.7545	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD7819	Suspended
0.753	Intermediate Similarity	NPD2801	Approved
0.7529	Intermediate Similarity	NPD3787	Discontinued
0.7516	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD3926	Phase 2
0.7471	Intermediate Similarity	NPD1247	Approved
0.7469	Intermediate Similarity	NPD2532	Approved
0.7469	Intermediate Similarity	NPD2534	Approved
0.7469	Intermediate Similarity	NPD2533	Approved
0.7443	Intermediate Similarity	NPD7808	Phase 3
0.744	Intermediate Similarity	NPD3882	Suspended
0.7429	Intermediate Similarity	NPD6797	Phase 2
0.7427	Intermediate Similarity	NPD7229	Phase 3
0.7425	Intermediate Similarity	NPD1465	Phase 2
0.7425	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD2438	Suspended
0.7396	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD6559	Discontinued
0.7386	Intermediate Similarity	NPD7251	Discontinued
0.736	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7341	Intermediate Similarity	NPD6166	Phase 2
0.7341	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7341	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD3027	Phase 3
0.7333	Intermediate Similarity	NPD1653	Approved
0.7301	Intermediate Similarity	NPD6799	Approved
0.7296	Intermediate Similarity	NPD2796	Approved
0.7258	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7257	Intermediate Similarity	NPD3751	Discontinued
0.7246	Intermediate Similarity	NPD6599	Discontinued
0.7234	Intermediate Similarity	NPD5005	Approved
0.7234	Intermediate Similarity	NPD5006	Approved
0.7219	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7213	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD3018	Phase 2
0.7197	Intermediate Similarity	NPD2979	Phase 3
0.7193	Intermediate Similarity	NPD7075	Discontinued
0.7188	Intermediate Similarity	NPD2935	Discontinued
0.7184	Intermediate Similarity	NPD5242	Approved
0.7179	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD5402	Approved
0.7176	Intermediate Similarity	NPD5353	Approved
0.7169	Intermediate Similarity	NPD920	Approved
0.7168	Intermediate Similarity	NPD6959	Discontinued
0.716	Intermediate Similarity	NPD1243	Approved
0.716	Intermediate Similarity	NPD6801	Discontinued
0.7152	Intermediate Similarity	NPD1281	Approved
0.7152	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD1933	Approved
0.7152	Intermediate Similarity	NPD6355	Discontinued
0.7143	Intermediate Similarity	NPD4380	Phase 2
0.7133	Intermediate Similarity	NPD17	Approved
0.7125	Intermediate Similarity	NPD3748	Approved
0.7123	Intermediate Similarity	NPD5283	Phase 1
0.7119	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD8455	Phase 2
0.7117	Intermediate Similarity	NPD4110	Phase 3
0.7117	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7112	Intermediate Similarity	NPD4420	Approved
0.7105	Intermediate Similarity	NPD7680	Approved
0.7105	Intermediate Similarity	NPD2981	Phase 2
0.7095	Intermediate Similarity	NPD7685	Pre-registration
0.7091	Intermediate Similarity	NPD1511	Approved
0.7059	Intermediate Similarity	NPD2982	Phase 2
0.7059	Intermediate Similarity	NPD2983	Phase 2
0.7055	Intermediate Similarity	NPD6674	Discontinued
0.7048	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD7033	Discontinued
0.7019	Intermediate Similarity	NPD1510	Phase 2
0.7013	Intermediate Similarity	NPD1283	Approved
0.7006	Intermediate Similarity	NPD1512	Approved
0.7	Intermediate Similarity	NPD7411	Suspended
0.6995	Remote Similarity	NPD8434	Phase 2
0.6994	Remote Similarity	NPD3749	Approved
0.6993	Remote Similarity	NPD1608	Approved
0.6981	Remote Similarity	NPD1240	Approved
0.6981	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD1613	Approved
0.6977	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD6099	Approved
0.6975	Remote Similarity	NPD6100	Approved
0.6971	Remote Similarity	NPD8127	Discontinued
0.697	Remote Similarity	NPD6190	Approved
0.6954	Remote Similarity	NPD1651	Approved
0.6946	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD7028	Phase 2
0.6937	Remote Similarity	NPD230	Phase 1
0.6935	Remote Similarity	NPD7296	Approved
0.6933	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6932	Remote Similarity	NPD5710	Approved
0.6932	Remote Similarity	NPD5711	Approved
0.6923	Remote Similarity	NPD8151	Discontinued
0.6918	Remote Similarity	NPD6233	Phase 2
0.6909	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD4628	Phase 3
0.6909	Remote Similarity	NPD3750	Approved
0.6901	Remote Similarity	NPD6385	Approved
0.6901	Remote Similarity	NPD6386	Approved
0.6897	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD1607	Approved
0.689	Remote Similarity	NPD1549	Phase 2
0.6882	Remote Similarity	NPD7458	Discontinued
0.6879	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD4060	Phase 1
0.6871	Remote Similarity	NPD2531	Phase 2
0.6864	Remote Similarity	NPD5403	Approved
0.6855	Remote Similarity	NPD6798	Discontinued
0.6854	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD5401	Approved
0.6839	Remote Similarity	NPD7768	Phase 2
0.6839	Remote Similarity	NPD7435	Discontinued
0.6835	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD6832	Phase 2
0.6831	Remote Similarity	NPD8313	Approved
0.6831	Remote Similarity	NPD8312	Approved
0.6829	Remote Similarity	NPD7266	Discontinued
0.6828	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD5536	Phase 2
0.6818	Remote Similarity	NPD1611	Approved
0.6807	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6805	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD2861	Phase 2
0.6771	Remote Similarity	NPD6782	Approved
0.6771	Remote Similarity	NPD6776	Approved
0.6771	Remote Similarity	NPD6779	Approved
0.6771	Remote Similarity	NPD6778	Approved
0.6771	Remote Similarity	NPD6777	Approved
0.6771	Remote Similarity	NPD6781	Approved
0.6771	Remote Similarity	NPD6780	Approved
0.6768	Remote Similarity	NPD3539	Phase 1
0.6768	Remote Similarity	NPD7783	Phase 2
0.6768	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD3267	Approved
0.6752	Remote Similarity	NPD3266	Approved
0.6747	Remote Similarity	NPD2654	Approved
0.6746	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD3146	Approved
0.6732	Remote Similarity	NPD5585	Approved
0.6732	Remote Similarity	NPD5691	Approved
0.6732	Remote Similarity	NPD1357	Approved
0.673	Remote Similarity	NPD4908	Phase 1
0.6728	Remote Similarity	NPD447	Suspended
0.6728	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD5762	Approved
0.6727	Remote Similarity	NPD5763	Approved
0.6727	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD3540	Phase 1
0.6727	Remote Similarity	NPD6002	Phase 3
0.6727	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD6005	Phase 3
0.6727	Remote Similarity	NPD6004	Phase 3
0.6709	Remote Similarity	NPD2798	Approved
0.6708	Remote Similarity	NPD8032	Phase 2
0.6687	Remote Similarity	NPD2897	Discontinued
0.6686	Remote Similarity	NPD3226	Approved
0.6686	Remote Similarity	NPD7390	Discontinued
0.6685	Remote Similarity	NPD7549	Discontinued
0.6667	Remote Similarity	NPD3384	Approved
0.6667	Remote Similarity	NPD943	Approved
0.6667	Remote Similarity	NPD7697	Approved
0.6667	Remote Similarity	NPD7930	Approved
0.6667	Remote Similarity	NPD7696	Phase 3
0.6667	Remote Similarity	NPD3382	Approved
0.6667	Remote Similarity	NPD7698	Approved

Structure

NPC474514 OpenBabel07101718292D 31 34 0 0 1 0 0 0 0 0999 V2000 -2.8741 -4.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1854 -4.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -3.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0731 -3.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 -1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0731 -1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 -2.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 -2.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 -1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 -2.5731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5000 -3.2802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9392 -2.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9392 -1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 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 -3.1310 -2.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9243 -2.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 -4.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 -3.9473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8902 -2.8821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8902 -1.2641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 12 2 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 17 2 0 0 0 0 10 20 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 21 2 0 0 0 0 15 16 1 0 0 0 0 15 23 1 6 0 0 0 16 25 1 1 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 22 2 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 22 28 1 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44559721
ChEMBL	CHEMBL470471
ZINC

Physicochemical Properties

Molecular Weight:	430.16
ALogP:	-0.3102
MLogP:	3.11
XLogP:	1.929
# Rotatable Bonds:	11
Polar Surface Area:	81.68
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	31

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