NPASS Natural Product

Natural Product: NPC229264

Natural Product ID:	NPC229264
Common Name:	Cimicifugic Acid H
IUPAC Name:	(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-(4-hydroxybenzoyl)oxybutanedioic acid
Synonyms:	Cimicifugic Acid H
Molecular Formula:	C18H16O10
Standard InCHIKey:	GLMCNOVFVQRZNZ-RDTXWAMCSA-N
Standard InCHI:	InChI=1S/C18H16O10/c19-11-4-2-10(3-5-11)16(24)28-14(15(22)23)18(27,17(25)26)8-9-1-6-12(20)13(21)7-9/h1-7,14,19-21,27H,8H2,(H,22,23)(H,25,26)/t14-,18-/m1/s1
Canonical SMILES:	Oc1ccc(cc1)C(=O)O[C@@H]([C@@](C(=O)O)(Cc1ccc(c(c1)O)O)O)C(=O)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	=	525000	nM	8254344

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 NPC229264 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	268
0.1-0.2	1029
0.2-0.3	2116
0.3-0.4	4836
0.4-0.5	6996
0.5-0.6	4288
0.6-0.7	4151
0.7-0.8	6260
0.8-0.85	796
0.85-0.9	122
0.9-0.95	27
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9496	High Similarity	NPC156709
0.9496	High Similarity	NPC179505
0.9366	High Similarity	NPC474692
0.9353	High Similarity	NPC279676
0.9353	High Similarity	NPC67349
0.9241	High Similarity	NPC471076
0.9241	High Similarity	NPC192568
0.9172	High Similarity	NPC143892
0.9172	High Similarity	NPC283081
0.9172	High Similarity	NPC221383
0.9172	High Similarity	NPC299090
0.9048	High Similarity	NPC42464
0.9041	High Similarity	NPC322660
0.9034	High Similarity	NPC53884
0.9034	High Similarity	NPC258671
0.9028	High Similarity	NPC284948
0.9028	High Similarity	NPC303090
0.9028	High Similarity	NPC319628
0.9028	High Similarity	NPC220664
0.9028	High Similarity	NPC37331
0.9014	High Similarity	NPC37250
0.9014	High Similarity	NPC278068
0.9014	High Similarity	NPC219428
0.9014	High Similarity	NPC142703
0.9014	High Similarity	NPC152942
0.9014	High Similarity	NPC302857
0.9	High Similarity	NPC106406
0.8993	High Similarity	NPC5419
0.8993	High Similarity	NPC61
0.8993	High Similarity	NPC95498
0.8993	High Similarity	NPC18074
0.8993	High Similarity	NPC246566
0.8993	High Similarity	NPC25581
0.8986	High Similarity	NPC32197
0.8986	High Similarity	NPC306343
0.898	High Similarity	NPC43123
0.8966	High Similarity	NPC114242
0.8966	High Similarity	NPC50221
0.8966	High Similarity	NPC304956
0.8958	High Similarity	NPC35702
0.8958	High Similarity	NPC477335
0.8958	High Similarity	NPC224389
0.8958	High Similarity	NPC471027
0.8958	High Similarity	NPC297517
0.8958	High Similarity	NPC206095
0.8958	High Similarity	NPC13818
0.8951	High Similarity	NPC295492
0.8951	High Similarity	NPC205751
0.8951	High Similarity	NPC476820
0.8951	High Similarity	NPC274891
0.8951	High Similarity	NPC474875
0.8951	High Similarity	NPC476819
0.8951	High Similarity	NPC26241
0.8951	High Similarity	NPC303683
0.8929	High Similarity	NPC155209
0.8929	High Similarity	NPC168799
0.8921	High Similarity	NPC198388
0.8921	High Similarity	NPC108553
0.8897	High Similarity	NPC43158
0.8897	High Similarity	NPC277315
0.8897	High Similarity	NPC192831
0.8897	High Similarity	NPC472016
0.8897	High Similarity	NPC258469
0.8851	High Similarity	NPC472969
0.8849	High Similarity	NPC32626
0.8849	High Similarity	NPC217052
0.8849	High Similarity	NPC237506
0.8849	High Similarity	NPC329344
0.8836	High Similarity	NPC121573
0.8836	High Similarity	NPC226738
0.8836	High Similarity	NPC22176
0.8836	High Similarity	NPC190587
0.88	High Similarity	NPC252979
0.8777	High Similarity	NPC94810
0.8776	High Similarity	NPC477333
0.8759	High Similarity	NPC477279
0.875	High Similarity	NPC24295
0.875	High Similarity	NPC477299
0.875	High Similarity	NPC283560
0.8732	High Similarity	NPC474895
0.8732	High Similarity	NPC68517
0.8716	High Similarity	NPC98356
0.8716	High Similarity	NPC473867
0.8707	High Similarity	NPC470130
0.8707	High Similarity	NPC183824
0.8699	High Similarity	NPC477277
0.8699	High Similarity	NPC477278
0.8693	High Similarity	NPC145425
0.8693	High Similarity	NPC203757
0.869	High Similarity	NPC105525
0.869	High Similarity	NPC75763
0.869	High Similarity	NPC288452
0.869	High Similarity	NPC12218
0.869	High Similarity	NPC289690
0.869	High Similarity	NPC225036
0.8675	High Similarity	NPC243891
0.8675	High Similarity	NPC140151
0.8671	High Similarity	NPC233350
0.8671	High Similarity	NPC70680
0.8671	High Similarity	NPC182217
0.8667	High Similarity	NPC476394
0.8667	High Similarity	NPC98809
0.8667	High Similarity	NPC75945
0.8654	High Similarity	NPC112418
0.8652	High Similarity	NPC318799
0.8643	High Similarity	NPC226855
0.8639	High Similarity	NPC285550
0.8636	High Similarity	NPC134925
0.8627	High Similarity	NPC281703
0.8627	High Similarity	NPC125487
0.8621	High Similarity	NPC239943
0.8618	High Similarity	NPC75695
0.8618	High Similarity	NPC227485
0.8618	High Similarity	NPC267091
0.8611	High Similarity	NPC156892
0.8609	High Similarity	NPC280753
0.8609	High Similarity	NPC259576
0.8609	High Similarity	NPC44378
0.8609	High Similarity	NPC221091
0.86	High Similarity	NPC248257
0.86	High Similarity	NPC142528
0.86	High Similarity	NPC120621
0.8599	High Similarity	NPC471745
0.8599	High Similarity	NPC144557
0.859	High Similarity	NPC471744
0.859	High Similarity	NPC44507
0.8581	High Similarity	NPC223335
0.8581	High Similarity	NPC40920
0.8581	High Similarity	NPC469615
0.8581	High Similarity	NPC473090
0.8562	High Similarity	NPC44730
0.8553	High Similarity	NPC300329
0.8553	High Similarity	NPC477334
0.8552	High Similarity	NPC308976
0.8544	High Similarity	NPC223006
0.8544	High Similarity	NPC272750
0.8544	High Similarity	NPC134047
0.8544	High Similarity	NPC173729
0.8543	High Similarity	NPC92117
0.8542	High Similarity	NPC18646
0.8531	High Similarity	NPC471749
0.8526	High Similarity	NPC469654
0.8523	High Similarity	NPC469683
0.8516	High Similarity	NPC473275
0.8516	High Similarity	NPC470896
0.8503	High Similarity	NPC9218
0.8503	High Similarity	NPC326065
0.8503	High Similarity	NPC38473
0.85	High Similarity	NPC158654
0.8497	Intermediate Similarity	NPC163883
0.8497	Intermediate Similarity	NPC93498
0.8493	Intermediate Similarity	NPC284409
0.8491	Intermediate Similarity	NPC88243
0.8489	Intermediate Similarity	NPC132921
0.8487	Intermediate Similarity	NPC473091
0.8483	Intermediate Similarity	NPC475111
0.8477	Intermediate Similarity	NPC476463
0.8477	Intermediate Similarity	NPC98009
0.8477	Intermediate Similarity	NPC1580
0.8471	Intermediate Similarity	NPC472962
0.8471	Intermediate Similarity	NPC472961
0.8467	Intermediate Similarity	NPC9370
0.8467	Intermediate Similarity	NPC287495
0.8462	Intermediate Similarity	NPC156818
0.8462	Intermediate Similarity	NPC226759
0.8462	Intermediate Similarity	NPC160512
0.8462	Intermediate Similarity	NPC68324
0.8462	Intermediate Similarity	NPC114179
0.8462	Intermediate Similarity	NPC289322
0.8462	Intermediate Similarity	NPC38779
0.8456	Intermediate Similarity	NPC46161
0.8456	Intermediate Similarity	NPC32
0.8456	Intermediate Similarity	NPC122491
0.8456	Intermediate Similarity	NPC160378
0.8456	Intermediate Similarity	NPC229036
0.8456	Intermediate Similarity	NPC239608
0.8446	Intermediate Similarity	NPC91546
0.8442	Intermediate Similarity	NPC19380
0.8442	Intermediate Similarity	NPC295646
0.8442	Intermediate Similarity	NPC146277
0.8442	Intermediate Similarity	NPC327225
0.8429	Intermediate Similarity	NPC168653
0.8429	Intermediate Similarity	NPC251407
0.8429	Intermediate Similarity	NPC475695
0.8421	Intermediate Similarity	NPC94781
0.8417	Intermediate Similarity	NPC85565
0.8403	Intermediate Similarity	NPC1321
0.8403	Intermediate Similarity	NPC156124
0.8403	Intermediate Similarity	NPC239855
0.8403	Intermediate Similarity	NPC304929
0.84	Intermediate Similarity	NPC108455
0.8397	Intermediate Similarity	NPC104983
0.8397	Intermediate Similarity	NPC471405
0.8397	Intermediate Similarity	NPC291948
0.8397	Intermediate Similarity	NPC471968
0.8397	Intermediate Similarity	NPC474638
0.8397	Intermediate Similarity	NPC88803
0.8397	Intermediate Similarity	NPC250436
0.8397	Intermediate Similarity	NPC300845
0.8397	Intermediate Similarity	NPC471500

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC229264 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	284
0.1-0.2	780
0.2-0.3	1557
0.3-0.4	2518
0.4-0.5	2118
0.5-0.6	1229
0.6-0.7	519
0.7-0.8	142
0.8-0.85	13
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9028	High Similarity	NPD6190	Approved
0.8403	Intermediate Similarity	NPD230	Phase 1
0.8397	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.828	Intermediate Similarity	NPD3882	Suspended
0.8217	Intermediate Similarity	NPD3817	Phase 2
0.8133	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8113	Intermediate Similarity	NPD7075	Discontinued
0.8089	Intermediate Similarity	NPD1934	Approved
0.8049	Intermediate Similarity	NPD3818	Discontinued
0.8038	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8037	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8037	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8037	Intermediate Similarity	NPD6166	Phase 2
0.8012	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7961	Intermediate Similarity	NPD4628	Phase 3
0.7959	Intermediate Similarity	NPD943	Approved
0.7935	Intermediate Similarity	NPD1512	Approved
0.7925	Intermediate Similarity	NPD2801	Approved
0.7925	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7922	Intermediate Similarity	NPD6799	Approved
0.7914	Intermediate Similarity	NPD6232	Discontinued
0.7904	Intermediate Similarity	NPD6797	Phase 2
0.7881	Intermediate Similarity	NPD7266	Discontinued
0.7875	Intermediate Similarity	NPD5402	Approved
0.7862	Intermediate Similarity	NPD6801	Discontinued
0.7857	Intermediate Similarity	NPD7251	Discontinued
0.7848	Intermediate Similarity	NPD4380	Phase 2
0.7823	Intermediate Similarity	NPD3764	Approved
0.7806	Intermediate Similarity	NPD1511	Approved
0.7786	Intermediate Similarity	NPD9545	Approved
0.7778	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD7473	Discontinued
0.7762	Intermediate Similarity	NPD9269	Phase 2
0.7751	Intermediate Similarity	NPD7685	Pre-registration
0.7738	Intermediate Similarity	NPD7074	Phase 3
0.7736	Intermediate Similarity	NPD6599	Discontinued
0.7706	Intermediate Similarity	NPD7808	Phase 3
0.7702	Intermediate Similarity	NPD1465	Phase 2
0.7697	Intermediate Similarity	NPD2935	Discontinued
0.7692	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7679	Intermediate Similarity	NPD7054	Approved
0.7673	Intermediate Similarity	NPD3455	Phase 2
0.7669	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD5403	Approved
0.7657	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7633	Intermediate Similarity	NPD7472	Approved
0.7632	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.763	Intermediate Similarity	NPD8150	Discontinued
0.7619	Intermediate Similarity	NPD9494	Approved
0.7547	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7543	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD5401	Approved
0.7529	Intermediate Similarity	NPD8434	Phase 2
0.7516	Intermediate Similarity	NPD1510	Phase 2
0.7485	Intermediate Similarity	NPD7819	Suspended
0.7484	Intermediate Similarity	NPD1549	Phase 2
0.7483	Intermediate Similarity	NPD9268	Approved
0.7471	Intermediate Similarity	NPD5844	Phase 1
0.7471	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7469	Intermediate Similarity	NPD6385	Approved
0.7469	Intermediate Similarity	NPD6386	Approved
0.7436	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD447	Suspended
0.7419	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD6233	Phase 2
0.7412	Intermediate Similarity	NPD3751	Discontinued
0.741	Intermediate Similarity	NPD919	Approved
0.741	Intermediate Similarity	NPD6234	Discontinued
0.74	Intermediate Similarity	NPD3027	Phase 3
0.7389	Intermediate Similarity	NPD8166	Discontinued
0.7372	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD1240	Approved
0.7365	Intermediate Similarity	NPD5494	Approved
0.7362	Intermediate Similarity	NPD7411	Suspended
0.7351	Intermediate Similarity	NPD6798	Discontinued
0.7347	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD3226	Approved
0.7342	Intermediate Similarity	NPD3887	Approved
0.7342	Intermediate Similarity	NPD2354	Approved
0.7337	Intermediate Similarity	NPD3926	Phase 2
0.732	Intermediate Similarity	NPD6355	Discontinued
0.7312	Intermediate Similarity	NPD2534	Approved
0.7312	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD2533	Approved
0.7312	Intermediate Similarity	NPD2532	Approved
0.7273	Intermediate Similarity	NPD1607	Approved
0.7244	Intermediate Similarity	NPD2796	Approved
0.7244	Intermediate Similarity	NPD1551	Phase 2
0.7243	Intermediate Similarity	NPD7435	Discontinued
0.7241	Intermediate Similarity	NPD6559	Discontinued
0.7235	Intermediate Similarity	NPD5242	Approved
0.7235	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD1247	Approved
0.7212	Intermediate Similarity	NPD37	Approved
0.7205	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7204	Intermediate Similarity	NPD8320	Phase 1
0.7204	Intermediate Similarity	NPD8319	Approved
0.719	Intermediate Similarity	NPD4062	Phase 3
0.7186	Intermediate Similarity	NPD4966	Approved
0.7186	Intermediate Similarity	NPD4967	Phase 2
0.7186	Intermediate Similarity	NPD4965	Approved
0.7182	Intermediate Similarity	NPD6534	Approved
0.7182	Intermediate Similarity	NPD6535	Approved
0.7179	Intermediate Similarity	NPD2799	Discontinued
0.7179	Intermediate Similarity	NPD7033	Discontinued
0.7176	Intermediate Similarity	NPD3787	Discontinued
0.7171	Intermediate Similarity	NPD7095	Approved
0.717	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD3750	Approved
0.7162	Intermediate Similarity	NPD1608	Approved
0.7159	Intermediate Similarity	NPD8313	Approved
0.7159	Intermediate Similarity	NPD8312	Approved
0.7153	Intermediate Similarity	NPD9493	Approved
0.7143	Intermediate Similarity	NPD1613	Approved
0.7143	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3749	Approved
0.7143	Intermediate Similarity	NPD4060	Phase 1
0.7134	Intermediate Similarity	NPD5408	Approved
0.7134	Intermediate Similarity	NPD5405	Approved
0.7134	Intermediate Similarity	NPD5406	Approved
0.7134	Intermediate Similarity	NPD5404	Approved
0.7133	Intermediate Similarity	NPD1203	Approved
0.7133	Intermediate Similarity	NPD1470	Approved
0.7126	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD5353	Approved
0.7124	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD2313	Discontinued
0.7122	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD7228	Approved
0.7105	Intermediate Similarity	NPD6832	Phase 2
0.7093	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD2344	Approved
0.7089	Intermediate Similarity	NPD2353	Approved
0.7086	Intermediate Similarity	NPD5953	Discontinued
0.7083	Intermediate Similarity	NPD7768	Phase 2
0.7081	Intermediate Similarity	NPD6780	Approved
0.7081	Intermediate Similarity	NPD6776	Approved
0.7081	Intermediate Similarity	NPD6781	Approved
0.7081	Intermediate Similarity	NPD6778	Approved
0.7081	Intermediate Similarity	NPD6777	Approved
0.7081	Intermediate Similarity	NPD6779	Approved
0.7081	Intermediate Similarity	NPD6782	Approved
0.7073	Intermediate Similarity	NPD1653	Approved
0.707	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7065	Intermediate Similarity	NPD7699	Phase 2
0.7065	Intermediate Similarity	NPD7700	Phase 2
0.7025	Intermediate Similarity	NPD9570	Approved
0.702	Intermediate Similarity	NPD1164	Approved
0.7018	Intermediate Similarity	NPD7199	Phase 2
0.7018	Intermediate Similarity	NPD6959	Discontinued
0.7016	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7016	Intermediate Similarity	NPD7874	Approved
0.6994	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD3146	Approved
0.6993	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD4340	Discontinued
0.6987	Remote Similarity	NPD1933	Approved
0.6981	Remote Similarity	NPD2346	Discontinued
0.6959	Remote Similarity	NPD17	Approved
0.6957	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD4110	Phase 3
0.6951	Remote Similarity	NPD5049	Phase 3
0.6949	Remote Similarity	NPD7038	Approved
0.6949	Remote Similarity	NPD7039	Approved
0.6949	Remote Similarity	NPD8368	Discontinued
0.6937	Remote Similarity	NPD5958	Discontinued
0.6937	Remote Similarity	NPD4534	Discontinued
0.6928	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD7458	Discontinued
0.6923	Remote Similarity	NPD826	Approved
0.6923	Remote Similarity	NPD825	Approved
0.6919	Remote Similarity	NPD8127	Discontinued
0.6919	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD2438	Suspended
0.6914	Remote Similarity	NPD2309	Approved
0.6909	Remote Similarity	NPD920	Approved
0.6901	Remote Similarity	NPD3022	Approved
0.6901	Remote Similarity	NPD3021	Approved
0.6897	Remote Similarity	NPD2629	Approved
0.6897	Remote Similarity	NPD690	Clinical (unspecified phase)
0.689	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD7697	Approved
0.6878	Remote Similarity	NPD7696	Phase 3
0.6878	Remote Similarity	NPD7698	Approved
0.6875	Remote Similarity	NPD7286	Phase 2
0.6871	Remote Similarity	NPD5536	Phase 2
0.6871	Remote Similarity	NPD3300	Phase 2
0.6871	Remote Similarity	NPD7236	Approved
0.6867	Remote Similarity	NPD1201	Approved
0.6864	Remote Similarity	NPD8455	Phase 2
0.6863	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD4308	Phase 3
0.6855	Remote Similarity	NPD3748	Approved
0.6848	Remote Similarity	NPD6273	Approved

Structure

NPC229264 OpenBabel07101718202D 28 29 0 0 1 0 0 0 0 0999 V2000 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 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 6.4641 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.7321 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 3.8660 1.2321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8660 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0622 3.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 6 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 27 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	46209909
ChEMBL	CHEMBL1096593
ZINC

Physicochemical Properties

Molecular Weight:	392.07
ALogP:	-2.5327
MLogP:	2.34
XLogP:	0.475
# Rotatable Bonds:	14
Polar Surface Area:	181.82
# H-Bond Aceptor:	7
# H-Bond Donor:	6
# Rings:	2
# Heavy Atoms:	28

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