NPASS Natural Product

Natural Product: NPC156709

Natural Product ID:	NPC156709
Common Name:	Cimicifugic Acid C
IUPAC Name:	(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
Synonyms:	Cimicifugic Acid C
Molecular Formula:	C20H18O10
Standard InCHIKey:	NIDSBIYSGNHVDL-ZUVWSUMTSA-N
Standard InCHI:	InChI=1S/C20H18O10/c21-13-5-1-11(2-6-13)4-8-16(24)30-17(18(25)26)20(29,19(27)28)10-12-3-7-14(22)15(23)9-12/h1-9,17,21-23,29H,10H2,(H,25,26)(H,27,28)/b8-4+/t17-,20-/m1/s1
Canonical SMILES:	O=C(O[C@@H]([C@@](C(=O)O)(Cc1ccc(c(c1)O)O)O)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
NPO30530	Cimicifuga dahurica	Species	Ranunculaceae	Eukaryota				PMID[20192237]
NPO32999	cimicifuga heracleifolia	Species	Ranunculaceae	Eukaryota				PMID[20192237]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	251000	nM	20608716

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 NPC156709 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	233
0.1-0.2	911
0.2-0.3	1976
0.3-0.4	4501
0.4-0.5	7335
0.5-0.6	4453
0.6-0.7	5648
0.7-0.8	5450
0.8-0.85	271
0.85-0.9	62
0.9-0.95	46
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC179505
0.9848	High Similarity	NPC279676
0.9848	High Similarity	NPC67349
0.9496	High Similarity	NPC143892
0.9496	High Similarity	NPC299090
0.9496	High Similarity	NPC221383
0.9496	High Similarity	NPC283081
0.9496	High Similarity	NPC229264
0.9394	High Similarity	NPC108553
0.9353	High Similarity	NPC258671
0.9353	High Similarity	NPC53884
0.9323	High Similarity	NPC25581
0.9323	High Similarity	NPC61
0.9323	High Similarity	NPC5419
0.9323	High Similarity	NPC18074
0.9318	High Similarity	NPC329344
0.9318	High Similarity	NPC237506
0.9318	High Similarity	NPC217052
0.9318	High Similarity	NPC32626
0.9281	High Similarity	NPC304956
0.9254	High Similarity	NPC155209
0.9254	High Similarity	NPC168799
0.9248	High Similarity	NPC198388
0.9185	High Similarity	NPC106406
0.9167	High Similarity	NPC246566
0.9167	High Similarity	NPC95498
0.9161	High Similarity	NPC32197
0.9155	High Similarity	NPC192568
0.9155	High Similarity	NPC471076
0.9143	High Similarity	NPC474692
0.9085	High Similarity	NPC322660
0.9071	High Similarity	NPC220664
0.9071	High Similarity	NPC319628
0.9071	High Similarity	NPC37331
0.9071	High Similarity	NPC284948
0.9071	High Similarity	NPC303090
0.9058	High Similarity	NPC37250
0.9058	High Similarity	NPC278068
0.9058	High Similarity	NPC219428
0.9058	High Similarity	NPC142703
0.9058	High Similarity	NPC152942
0.9058	High Similarity	NPC302857
0.9	High Similarity	NPC477335
0.9	High Similarity	NPC224389
0.9	High Similarity	NPC471027
0.9	High Similarity	NPC35702
0.9	High Similarity	NPC13818
0.9	High Similarity	NPC206095
0.9	High Similarity	NPC297517
0.8993	High Similarity	NPC295492
0.8993	High Similarity	NPC474875
0.8993	High Similarity	NPC274891
0.8993	High Similarity	NPC476820
0.8993	High Similarity	NPC26241
0.8993	High Similarity	NPC476819
0.8993	High Similarity	NPC303683
0.8993	High Similarity	NPC205751
0.8939	High Similarity	NPC132921
0.8936	High Similarity	NPC277315
0.8936	High Similarity	NPC258469
0.8936	High Similarity	NPC472016
0.8936	High Similarity	NPC43158
0.8936	High Similarity	NPC192831
0.8912	High Similarity	NPC477299
0.8873	High Similarity	NPC183824
0.8872	High Similarity	NPC251407
0.8872	High Similarity	NPC475695
0.8872	High Similarity	NPC168653
0.8857	High Similarity	NPC289690
0.8857	High Similarity	NPC288452
0.8832	High Similarity	NPC471749
0.8824	High Similarity	NPC318799
0.8811	High Similarity	NPC477333
0.8803	High Similarity	NPC285550
0.8794	High Similarity	NPC477279
0.8794	High Similarity	NPC38473
0.8786	High Similarity	NPC24295
0.8786	High Similarity	NPC283560
0.8768	High Similarity	NPC68517
0.8768	High Similarity	NPC474895
0.8767	High Similarity	NPC221091
0.8767	High Similarity	NPC259576
0.8742	High Similarity	NPC44507
0.8733	High Similarity	NPC223335
0.8733	High Similarity	NPC40920
0.8732	High Similarity	NPC477278
0.8732	High Similarity	NPC477277
0.8714	High Similarity	NPC308976
0.8707	High Similarity	NPC300329
0.8705	High Similarity	NPC70680
0.8705	High Similarity	NPC233350
0.8705	High Similarity	NPC182217
0.8675	High Similarity	NPC469654
0.8662	High Similarity	NPC9218
0.863	High Similarity	NPC1580
0.8621	High Similarity	NPC98356
0.8611	High Similarity	NPC160378
0.8591	High Similarity	NPC475595
0.8591	High Similarity	NPC266084
0.8591	High Similarity	NPC475162
0.8591	High Similarity	NPC473544
0.8591	High Similarity	NPC83663
0.8591	High Similarity	NPC475216
0.8591	High Similarity	NPC475145
0.8581	High Similarity	NPC477334
0.8571	High Similarity	NPC42464
0.854	High Similarity	NPC214246
0.8514	High Similarity	NPC306343
0.8503	High Similarity	NPC28776
0.8503	High Similarity	NPC473138
0.8503	High Similarity	NPC43123
0.8496	Intermediate Similarity	NPC147654
0.8496	Intermediate Similarity	NPC472271
0.8483	Intermediate Similarity	NPC50221
0.8483	Intermediate Similarity	NPC470130
0.8483	Intermediate Similarity	NPC114242
0.8472	Intermediate Similarity	NPC253722
0.8472	Intermediate Similarity	NPC31751
0.8472	Intermediate Similarity	NPC253481
0.8467	Intermediate Similarity	NPC87403
0.8467	Intermediate Similarity	NPC44730
0.8456	Intermediate Similarity	NPC147192
0.8456	Intermediate Similarity	NPC118584
0.8444	Intermediate Similarity	NPC288945
0.8433	Intermediate Similarity	NPC86900
0.8425	Intermediate Similarity	NPC223185
0.8425	Intermediate Similarity	NPC228940
0.8421	Intermediate Similarity	NPC470848
0.8421	Intermediate Similarity	NPC470849
0.8421	Intermediate Similarity	NPC473275
0.8421	Intermediate Similarity	NPC470896
0.8409	Intermediate Similarity	NPC263386
0.8409	Intermediate Similarity	NPC141791
0.8403	Intermediate Similarity	NPC100675
0.84	Intermediate Similarity	NPC93498
0.84	Intermediate Similarity	NPC106818
0.84	Intermediate Similarity	NPC163883
0.8392	Intermediate Similarity	NPC220942
0.8392	Intermediate Similarity	NPC284409
0.8387	Intermediate Similarity	NPC144557
0.8382	Intermediate Similarity	NPC67951
0.838	Intermediate Similarity	NPC90431
0.838	Intermediate Similarity	NPC470572
0.8378	Intermediate Similarity	NPC472969
0.8378	Intermediate Similarity	NPC98009
0.837	Intermediate Similarity	NPC285345
0.837	Intermediate Similarity	NPC14141
0.8369	Intermediate Similarity	NPC34293
0.8369	Intermediate Similarity	NPC135127
0.8369	Intermediate Similarity	NPC287597
0.8369	Intermediate Similarity	NPC886
0.8356	Intermediate Similarity	NPC121573
0.8356	Intermediate Similarity	NPC122491
0.8356	Intermediate Similarity	NPC22176
0.8356	Intermediate Similarity	NPC226738
0.8356	Intermediate Similarity	NPC190587
0.8356	Intermediate Similarity	NPC32
0.8344	Intermediate Similarity	NPC327225
0.8344	Intermediate Similarity	NPC146277
0.8344	Intermediate Similarity	NPC19380
0.8333	Intermediate Similarity	NPC173729
0.8333	Intermediate Similarity	NPC223006
0.8333	Intermediate Similarity	NPC322021
0.8333	Intermediate Similarity	NPC147379
0.8333	Intermediate Similarity	NPC134047
0.8333	Intermediate Similarity	NPC471875
0.8333	Intermediate Similarity	NPC252979
0.8333	Intermediate Similarity	NPC474784
0.8333	Intermediate Similarity	NPC272750
0.831	Intermediate Similarity	NPC180171
0.831	Intermediate Similarity	NPC158325
0.831	Intermediate Similarity	NPC311742
0.831	Intermediate Similarity	NPC123988
0.831	Intermediate Similarity	NPC470990
0.831	Intermediate Similarity	NPC103398
0.831	Intermediate Similarity	NPC113295
0.8309	Intermediate Similarity	NPC85565
0.8298	Intermediate Similarity	NPC475468
0.8284	Intermediate Similarity	NPC98305
0.8278	Intermediate Similarity	NPC476434
0.8273	Intermediate Similarity	NPC94810
0.8271	Intermediate Similarity	NPC70084
0.8267	Intermediate Similarity	NPC280753
0.8267	Intermediate Similarity	NPC44378
0.8267	Intermediate Similarity	NPC12006
0.8264	Intermediate Similarity	NPC328273
0.8264	Intermediate Similarity	NPC321184
0.8264	Intermediate Similarity	NPC321638
0.8264	Intermediate Similarity	NPC171134
0.8248	Intermediate Similarity	NPC197832
0.8243	Intermediate Similarity	NPC473867
0.8239	Intermediate Similarity	NPC248150
0.8235	Intermediate Similarity	NPC38699
0.8235	Intermediate Similarity	NPC203757
0.8235	Intermediate Similarity	NPC145425
0.8227	Intermediate Similarity	NPC323379
0.8227	Intermediate Similarity	NPC327204
0.8222	Intermediate Similarity	NPC322332
0.8212	Intermediate Similarity	NPC243891
0.8212	Intermediate Similarity	NPC140151

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC156709 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	257
0.1-0.2	736
0.2-0.3	1507
0.3-0.4	2522
0.4-0.5	2161
0.5-0.6	1254
0.6-0.7	602
0.7-0.8	120
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9071	High Similarity	NPD6190	Approved
0.8138	Intermediate Similarity	NPD7266	Discontinued
0.7949	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7917	Intermediate Similarity	NPD230	Phase 1
0.7834	Intermediate Similarity	NPD3882	Suspended
0.7771	Intermediate Similarity	NPD3817	Phase 2
0.7733	Intermediate Similarity	NPD8166	Discontinued
0.7724	Intermediate Similarity	NPD943	Approved
0.7711	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7673	Intermediate Similarity	NPD7075	Discontinued
0.7658	Intermediate Similarity	NPD5402	Approved
0.7655	Intermediate Similarity	NPD6233	Phase 2
0.7643	Intermediate Similarity	NPD1934	Approved
0.7622	Intermediate Similarity	NPD3818	Discontinued
0.7607	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7607	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7607	Intermediate Similarity	NPD6166	Phase 2
0.7595	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.759	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7589	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD6798	Discontinued
0.7586	Intermediate Similarity	NPD3764	Approved
0.7584	Intermediate Similarity	NPD2935	Discontinued
0.7574	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD3455	Phase 2
0.7551	Intermediate Similarity	NPD6355	Discontinued
0.7518	Intermediate Similarity	NPD9269	Phase 2
0.7517	Intermediate Similarity	NPD3027	Phase 3
0.7516	Intermediate Similarity	NPD6234	Discontinued
0.75	Intermediate Similarity	NPD4628	Phase 3
0.7485	Intermediate Similarity	NPD6232	Discontinued
0.7485	Intermediate Similarity	NPD6797	Phase 2
0.7484	Intermediate Similarity	NPD1512	Approved
0.7484	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD2801	Approved
0.7468	Intermediate Similarity	NPD6799	Approved
0.7468	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD7251	Discontinued
0.7436	Intermediate Similarity	NPD5403	Approved
0.7421	Intermediate Similarity	NPD6801	Discontinued
0.7415	Intermediate Similarity	NPD4062	Phase 3
0.7405	Intermediate Similarity	NPD4380	Phase 2
0.74	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7397	Intermediate Similarity	NPD7095	Approved
0.7365	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD4060	Phase 1
0.7355	Intermediate Similarity	NPD1511	Approved
0.7351	Intermediate Similarity	NPD9570	Approved
0.7349	Intermediate Similarity	NPD7473	Discontinued
0.7337	Intermediate Similarity	NPD7685	Pre-registration
0.7321	Intermediate Similarity	NPD7074	Phase 3
0.7315	Intermediate Similarity	NPD447	Suspended
0.7312	Intermediate Similarity	NPD37	Approved
0.7308	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD5401	Approved
0.7305	Intermediate Similarity	NPD3751	Discontinued
0.7296	Intermediate Similarity	NPD6599	Discontinued
0.7294	Intermediate Similarity	NPD7808	Phase 3
0.7286	Intermediate Similarity	NPD9545	Approved
0.7284	Intermediate Similarity	NPD4965	Approved
0.7284	Intermediate Similarity	NPD4967	Phase 2
0.7284	Intermediate Similarity	NPD4966	Approved
0.7267	Intermediate Similarity	NPD1465	Phase 2
0.7262	Intermediate Similarity	NPD7054	Approved
0.726	Intermediate Similarity	NPD9494	Approved
0.7259	Intermediate Similarity	NPD3022	Approved
0.7259	Intermediate Similarity	NPD3021	Approved
0.7257	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD1613	Approved
0.7248	Intermediate Similarity	NPD826	Approved
0.7248	Intermediate Similarity	NPD825	Approved
0.7241	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD9268	Approved
0.7225	Intermediate Similarity	NPD8150	Discontinued
0.7219	Intermediate Similarity	NPD7472	Approved
0.7202	Intermediate Similarity	NPD7228	Approved
0.717	Intermediate Similarity	NPD1653	Approved
0.7161	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD4110	Phase 3
0.7143	Intermediate Similarity	NPD5958	Discontinued
0.7143	Intermediate Similarity	NPD4534	Discontinued
0.7132	Intermediate Similarity	NPD2067	Discontinued
0.7126	Intermediate Similarity	NPD8434	Phase 2
0.7126	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD5406	Approved
0.7124	Intermediate Similarity	NPD5404	Approved
0.7124	Intermediate Similarity	NPD5405	Approved
0.7124	Intermediate Similarity	NPD5408	Approved
0.7123	Intermediate Similarity	NPD1470	Approved
0.7122	Intermediate Similarity	NPD2629	Approved
0.7108	Intermediate Similarity	NPD8127	Discontinued
0.7107	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD5536	Phase 2
0.7089	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD4340	Discontinued
0.7066	Intermediate Similarity	NPD3787	Discontinued
0.7059	Intermediate Similarity	NPD5844	Phase 1
0.7059	Intermediate Similarity	NPD7033	Discontinued
0.7059	Intermediate Similarity	NPD2799	Discontinued
0.7059	Intermediate Similarity	NPD1510	Phase 2
0.7059	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD7819	Suspended
0.7051	Intermediate Similarity	NPD3400	Discontinued
0.7037	Intermediate Similarity	NPD6386	Approved
0.7037	Intermediate Similarity	NPD6385	Approved
0.7035	Intermediate Similarity	NPD6559	Discontinued
0.7032	Intermediate Similarity	NPD1549	Phase 2
0.7027	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD9493	Approved
0.7019	Intermediate Similarity	NPD3226	Approved
0.7013	Intermediate Similarity	NPD2438	Suspended
0.7013	Intermediate Similarity	NPD1551	Phase 2
0.7007	Intermediate Similarity	NPD1164	Approved
0.7007	Intermediate Similarity	NPD1203	Approved
0.7006	Intermediate Similarity	NPD3887	Approved
0.7006	Intermediate Similarity	NPD2354	Approved
0.7	Intermediate Similarity	NPD690	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2313	Discontinued
0.7	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD7097	Phase 1
0.6988	Remote Similarity	NPD919	Approved
0.6987	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.698	Remote Similarity	NPD6832	Phase 2
0.6974	Remote Similarity	NPD555	Phase 2
0.6968	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD1535	Discovery
0.6959	Remote Similarity	NPD257	Approved
0.6959	Remote Similarity	NPD258	Approved
0.6954	Remote Similarity	NPD8312	Approved
0.6954	Remote Similarity	NPD6663	Approved
0.6954	Remote Similarity	NPD8313	Approved
0.695	Remote Similarity	NPD4198	Discontinued
0.6946	Remote Similarity	NPD5494	Approved
0.6943	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD3750	Approved
0.6933	Remote Similarity	NPD7411	Suspended
0.6923	Remote Similarity	NPD3926	Phase 2
0.6923	Remote Similarity	NPD1894	Discontinued
0.6923	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD1608	Approved
0.6918	Remote Similarity	NPD1481	Phase 2
0.6913	Remote Similarity	NPD5736	Approved
0.6908	Remote Similarity	NPD1240	Approved
0.6906	Remote Similarity	NPD228	Approved
0.6905	Remote Similarity	NPD7199	Phase 2
0.6903	Remote Similarity	NPD1501	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD6032	Approved
0.6892	Remote Similarity	NPD2797	Approved
0.6875	Remote Similarity	NPD2534	Approved
0.6875	Remote Similarity	NPD2532	Approved
0.6875	Remote Similarity	NPD2533	Approved
0.6867	Remote Similarity	NPD7768	Phase 2
0.6865	Remote Similarity	NPD7435	Discontinued
0.6863	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD1933	Approved
0.6861	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD5762	Approved
0.6859	Remote Similarity	NPD2346	Discontinued
0.6859	Remote Similarity	NPD5763	Approved
0.6849	Remote Similarity	NPD1201	Approved
0.6848	Remote Similarity	NPD8455	Phase 2
0.6846	Remote Similarity	NPD5647	Approved
0.6842	Remote Similarity	NPD259	Phase 1
0.6839	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD5049	Phase 3
0.6828	Remote Similarity	NPD8319	Approved
0.6828	Remote Similarity	NPD8320	Phase 1
0.6824	Remote Similarity	NPD5242	Approved
0.6824	Remote Similarity	NPD1283	Approved
0.6818	Remote Similarity	NPD1607	Approved
0.6818	Remote Similarity	NPD6653	Approved
0.6809	Remote Similarity	NPD5283	Phase 1
0.6805	Remote Similarity	NPD1247	Approved
0.68	Remote Similarity	NPD9569	Approved
0.6797	Remote Similarity	NPD2979	Phase 3
0.6796	Remote Similarity	NPD6535	Approved
0.6796	Remote Similarity	NPD6534	Approved
0.6795	Remote Similarity	NPD2796	Approved
0.6783	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6781	Remote Similarity	NPD3847	Discontinued
0.6776	Remote Similarity	NPD3268	Approved
0.677	Remote Similarity	NPD3146	Approved
0.677	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.677	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.677	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD2344	Approved
0.6752	Remote Similarity	NPD2353	Approved
0.6752	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.675	Remote Similarity	NPD3300	Phase 2
0.6747	Remote Similarity	NPD7972	Discontinued
0.6743	Remote Similarity	NPD7039	Approved
0.6743	Remote Similarity	NPD7038	Approved
0.6743	Remote Similarity	NPD7240	Approved
0.6739	Remote Similarity	NPD1358	Approved

Structure

NPC156709 OpenBabel07101718202D 30 31 0 0 1 0 0 0 0 0999 V2000 -9.0386 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0386 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6779 0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5854 -1.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0073 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0073 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 1.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1011 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5542 -1.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6779 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4917 -1.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9688 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 -6.1323 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6792 -1.3233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1948 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7104 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 -0.4844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4604 -1.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 1.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 -0.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6479 -3.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6792 -3.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 -2.1623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 0.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 1.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0338 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6479 -1.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 2 0 0 0 0 2 6 2 0 0 0 0 2 11 1 0 0 0 0 3 7 2 0 0 0 0 3 12 1 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 1 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 20 29 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	6450178
ChEMBL	CHEMBL1095595
ZINC

Physicochemical Properties

Molecular Weight:	418.09
ALogP:	-2.1716
MLogP:	2.56
XLogP:	1.291
# Rotatable Bonds:	15
Polar Surface Area:	181.82
# H-Bond Aceptor:	7
# H-Bond Donor:	6
# Rings:	2
# Heavy Atoms:	30

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