NPASS Natural Product

Natural Product: NPC279676

Natural Product ID:	NPC279676
Common Name:	Cimicifugic Acid D
IUPAC Name:	(2R,3S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid
Synonyms:	Cimicifugic Acid D
Molecular Formula:	C20H18O10
Standard InCHIKey:	MTGTYFYLZVUKQG-ZUVWSUMTSA-N
Standard InCHI:	InChI=1S/C20H18O10/c21-13-5-1-12(2-6-13)10-20(29,19(27)28)17(18(25)26)30-16(24)8-4-11-3-7-14(22)15(23)9-11/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(cc1)O)O)C(=O)O)/C=C/c1ccc(c(c1)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	=	153000	nM	19114677

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 NPC279676 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	229
0.1-0.2	907
0.2-0.3	1958
0.3-0.4	4541
0.4-0.5	7702
0.5-0.6	4109
0.6-0.7	6566
0.7-0.8	4541
0.8-0.85	231
0.85-0.9	71
0.9-0.95	30
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC67349
0.9848	High Similarity	NPC156709
0.9848	High Similarity	NPC179505
0.9538	High Similarity	NPC108553
0.9489	High Similarity	NPC258671
0.9489	High Similarity	NPC53884
0.9462	High Similarity	NPC329344
0.9462	High Similarity	NPC32626
0.9462	High Similarity	NPC237506
0.9462	High Similarity	NPC217052
0.9416	High Similarity	NPC304956
0.9353	High Similarity	NPC229264
0.9353	High Similarity	NPC283081
0.9353	High Similarity	NPC299090
0.9353	High Similarity	NPC143892
0.9353	High Similarity	NPC221383
0.9173	High Similarity	NPC25581
0.9173	High Similarity	NPC18074
0.9173	High Similarity	NPC5419
0.9173	High Similarity	NPC61
0.9104	High Similarity	NPC168799
0.9104	High Similarity	NPC155209
0.9098	High Similarity	NPC198388
0.9077	High Similarity	NPC132921
0.9037	High Similarity	NPC106406
0.9028	High Similarity	NPC95498
0.9028	High Similarity	NPC246566
0.9021	High Similarity	NPC32197
0.9014	High Similarity	NPC471076
0.9014	High Similarity	NPC192568
0.9008	High Similarity	NPC251407
0.9008	High Similarity	NPC168653
0.9008	High Similarity	NPC475695
0.9	High Similarity	NPC474692
0.8944	High Similarity	NPC322660
0.8929	High Similarity	NPC303090
0.8929	High Similarity	NPC319628
0.8929	High Similarity	NPC220664
0.8929	High Similarity	NPC284948
0.8929	High Similarity	NPC37331
0.8913	High Similarity	NPC152942
0.8913	High Similarity	NPC302857
0.8913	High Similarity	NPC37250
0.8913	High Similarity	NPC219428
0.8913	High Similarity	NPC142703
0.8913	High Similarity	NPC278068
0.8857	High Similarity	NPC471027
0.8857	High Similarity	NPC477335
0.8857	High Similarity	NPC297517
0.8857	High Similarity	NPC35702
0.8857	High Similarity	NPC13818
0.8857	High Similarity	NPC206095
0.8857	High Similarity	NPC224389
0.8849	High Similarity	NPC303683
0.8849	High Similarity	NPC205751
0.8849	High Similarity	NPC295492
0.8849	High Similarity	NPC476820
0.8849	High Similarity	NPC274891
0.8849	High Similarity	NPC474875
0.8849	High Similarity	NPC476819
0.8849	High Similarity	NPC26241
0.8794	High Similarity	NPC43158
0.8794	High Similarity	NPC258469
0.8794	High Similarity	NPC192831
0.8794	High Similarity	NPC277315
0.8794	High Similarity	NPC472016
0.8776	High Similarity	NPC477299
0.8732	High Similarity	NPC183824
0.8714	High Similarity	NPC288452
0.8714	High Similarity	NPC289690
0.8686	High Similarity	NPC471749
0.8676	High Similarity	NPC318799
0.8671	High Similarity	NPC477333
0.8662	High Similarity	NPC285550
0.8652	High Similarity	NPC477279
0.8652	High Similarity	NPC38473
0.8643	High Similarity	NPC24295
0.8643	High Similarity	NPC283560
0.863	High Similarity	NPC221091
0.863	High Similarity	NPC259576
0.8623	High Similarity	NPC474895
0.8623	High Similarity	NPC68517
0.8609	High Similarity	NPC44507
0.86	High Similarity	NPC40920
0.86	High Similarity	NPC223335
0.8592	High Similarity	NPC477277
0.8592	High Similarity	NPC477278
0.8582	High Similarity	NPC118584
0.8582	High Similarity	NPC147192
0.8571	High Similarity	NPC300329
0.8571	High Similarity	NPC288945
0.8571	High Similarity	NPC308976
0.8561	High Similarity	NPC70680
0.8561	High Similarity	NPC86900
0.8561	High Similarity	NPC233350
0.8561	High Similarity	NPC182217
0.855	High Similarity	NPC470849
0.855	High Similarity	NPC470848
0.8543	High Similarity	NPC469654
0.8538	High Similarity	NPC141791
0.8538	High Similarity	NPC263386
0.8521	High Similarity	NPC9218
0.8511	High Similarity	NPC284409
0.8507	High Similarity	NPC67951
0.85	High Similarity	NPC90431
0.8496	Intermediate Similarity	NPC285345
0.8496	Intermediate Similarity	NPC14141
0.8493	Intermediate Similarity	NPC473138
0.8493	Intermediate Similarity	NPC1580
0.8493	Intermediate Similarity	NPC28776
0.8483	Intermediate Similarity	NPC98356
0.8472	Intermediate Similarity	NPC160378
0.8456	Intermediate Similarity	NPC266084
0.8456	Intermediate Similarity	NPC473544
0.8456	Intermediate Similarity	NPC475162
0.8456	Intermediate Similarity	NPC475145
0.8456	Intermediate Similarity	NPC83663
0.8456	Intermediate Similarity	NPC475216
0.8456	Intermediate Similarity	NPC475595
0.8451	Intermediate Similarity	NPC471875
0.8446	Intermediate Similarity	NPC477334
0.8435	Intermediate Similarity	NPC42464
0.8429	Intermediate Similarity	NPC113295
0.8429	Intermediate Similarity	NPC311742
0.8417	Intermediate Similarity	NPC475468
0.8409	Intermediate Similarity	NPC98305
0.8397	Intermediate Similarity	NPC70084
0.8394	Intermediate Similarity	NPC214246
0.8378	Intermediate Similarity	NPC306343
0.837	Intermediate Similarity	NPC197832
0.8367	Intermediate Similarity	NPC43123
0.8346	Intermediate Similarity	NPC147654
0.8346	Intermediate Similarity	NPC472271
0.8345	Intermediate Similarity	NPC50221
0.8345	Intermediate Similarity	NPC114242
0.8345	Intermediate Similarity	NPC470130
0.8333	Intermediate Similarity	NPC265454
0.8333	Intermediate Similarity	NPC87403
0.8333	Intermediate Similarity	NPC34634
0.8333	Intermediate Similarity	NPC44730
0.8333	Intermediate Similarity	NPC253481
0.8333	Intermediate Similarity	NPC253722
0.8333	Intermediate Similarity	NPC31751
0.8321	Intermediate Similarity	NPC309434
0.8321	Intermediate Similarity	NPC104514
0.8321	Intermediate Similarity	NPC275519
0.8321	Intermediate Similarity	NPC217431
0.8321	Intermediate Similarity	NPC86198
0.8298	Intermediate Similarity	NPC267539
0.8298	Intermediate Similarity	NPC71108
0.8298	Intermediate Similarity	NPC204257
0.8298	Intermediate Similarity	NPC176102
0.8298	Intermediate Similarity	NPC180171
0.8298	Intermediate Similarity	NPC158325
0.8298	Intermediate Similarity	NPC254832
0.8298	Intermediate Similarity	NPC103398
0.8298	Intermediate Similarity	NPC29317
0.8298	Intermediate Similarity	NPC229638
0.8289	Intermediate Similarity	NPC473275
0.8289	Intermediate Similarity	NPC470896
0.8288	Intermediate Similarity	NPC228940
0.8288	Intermediate Similarity	NPC223185
0.8286	Intermediate Similarity	NPC295406
0.8286	Intermediate Similarity	NPC157478
0.8286	Intermediate Similarity	NPC200422
0.8286	Intermediate Similarity	NPC289572
0.8267	Intermediate Similarity	NPC93498
0.8267	Intermediate Similarity	NPC163883
0.8267	Intermediate Similarity	NPC106818
0.8264	Intermediate Similarity	NPC100675
0.8261	Intermediate Similarity	NPC241354
0.8258	Intermediate Similarity	NPC144557
0.8258	Intermediate Similarity	NPC470214
0.8258	Intermediate Similarity	NPC109371
0.8258	Intermediate Similarity	NPC470215
0.8252	Intermediate Similarity	NPC220942
0.8244	Intermediate Similarity	NPC145023
0.8244	Intermediate Similarity	NPC200988
0.8244	Intermediate Similarity	NPC610
0.8244	Intermediate Similarity	NPC175799
0.8243	Intermediate Similarity	NPC472969
0.8243	Intermediate Similarity	NPC98009
0.8239	Intermediate Similarity	NPC470572
0.8227	Intermediate Similarity	NPC287597
0.8227	Intermediate Similarity	NPC886
0.8227	Intermediate Similarity	NPC176814
0.8227	Intermediate Similarity	NPC471110
0.8227	Intermediate Similarity	NPC68779
0.8227	Intermediate Similarity	NPC4982
0.8227	Intermediate Similarity	NPC135127
0.8227	Intermediate Similarity	NPC5310
0.8227	Intermediate Similarity	NPC34293
0.8227	Intermediate Similarity	NPC300776
0.8222	Intermediate Similarity	NPC306100
0.8219	Intermediate Similarity	NPC121573
0.8219	Intermediate Similarity	NPC190587
0.8219	Intermediate Similarity	NPC226738
0.8219	Intermediate Similarity	NPC122491
0.8219	Intermediate Similarity	NPC22176
0.8219	Intermediate Similarity	NPC32

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC279676 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	250
0.1-0.2	740
0.2-0.3	1474
0.3-0.4	2480
0.4-0.5	2195
0.5-0.6	1290
0.6-0.7	623
0.7-0.8	107
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8929	High Similarity	NPD6190	Approved
0.8	Intermediate Similarity	NPD7266	Discontinued
0.7838	Intermediate Similarity	NPD8166	Discontinued
0.7821	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD230	Phase 1
0.7762	Intermediate Similarity	NPD6233	Phase 2
0.7707	Intermediate Similarity	NPD3882	Suspended
0.7698	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD6798	Discontinued
0.7687	Intermediate Similarity	NPD2935	Discontinued
0.7662	Intermediate Similarity	NPD3455	Phase 2
0.7655	Intermediate Similarity	NPD6355	Discontinued
0.7643	Intermediate Similarity	NPD3817	Phase 2
0.759	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD943	Approved
0.7547	Intermediate Similarity	NPD7075	Discontinued
0.7532	Intermediate Similarity	NPD5402	Approved
0.7517	Intermediate Similarity	NPD4062	Phase 3
0.7516	Intermediate Similarity	NPD1934	Approved
0.75	Intermediate Similarity	NPD3818	Discontinued
0.75	Intermediate Similarity	NPD7095	Approved
0.7485	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD6166	Phase 2
0.747	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD4060	Phase 1
0.7456	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7448	Intermediate Similarity	NPD3764	Approved
0.7415	Intermediate Similarity	NPD447	Suspended
0.7391	Intermediate Similarity	NPD6234	Discontinued
0.7379	Intermediate Similarity	NPD3027	Phase 3
0.7376	Intermediate Similarity	NPD9269	Phase 2
0.7368	Intermediate Similarity	NPD3022	Approved
0.7368	Intermediate Similarity	NPD3021	Approved
0.7368	Intermediate Similarity	NPD4628	Phase 3
0.7365	Intermediate Similarity	NPD6797	Phase 2
0.7362	Intermediate Similarity	NPD6232	Discontinued
0.7361	Intermediate Similarity	NPD9494	Approved
0.7358	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD2801	Approved
0.7355	Intermediate Similarity	NPD1512	Approved
0.7347	Intermediate Similarity	NPD825	Approved
0.7347	Intermediate Similarity	NPD826	Approved
0.7338	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD6799	Approved
0.7321	Intermediate Similarity	NPD7251	Discontinued
0.7308	Intermediate Similarity	NPD5403	Approved
0.7296	Intermediate Similarity	NPD6801	Discontinued
0.7278	Intermediate Similarity	NPD4380	Phase 2
0.7267	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD4110	Phase 3
0.7255	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD2067	Discontinued
0.7237	Intermediate Similarity	NPD5958	Discontinued
0.7237	Intermediate Similarity	NPD4534	Discontinued
0.723	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD7473	Discontinued
0.7226	Intermediate Similarity	NPD1511	Approved
0.7226	Intermediate Similarity	NPD2629	Approved
0.7219	Intermediate Similarity	NPD9570	Approved
0.7219	Intermediate Similarity	NPD7685	Pre-registration
0.7202	Intermediate Similarity	NPD7074	Phase 3
0.7194	Intermediate Similarity	NPD5536	Phase 2
0.7188	Intermediate Similarity	NPD37	Approved
0.7186	Intermediate Similarity	NPD3751	Discontinued
0.7179	Intermediate Similarity	NPD5401	Approved
0.7179	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD7808	Phase 3
0.717	Intermediate Similarity	NPD6599	Discontinued
0.716	Intermediate Similarity	NPD4966	Approved
0.716	Intermediate Similarity	NPD4967	Phase 2
0.716	Intermediate Similarity	NPD4965	Approved
0.7152	Intermediate Similarity	NPD2799	Discontinued
0.7143	Intermediate Similarity	NPD7054	Approved
0.7143	Intermediate Similarity	NPD9545	Approved
0.7143	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1465	Phase 2
0.7126	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7122	Intermediate Similarity	NPD9493	Approved
0.7117	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD1613	Approved
0.711	Intermediate Similarity	NPD8150	Discontinued
0.7105	Intermediate Similarity	NPD2438	Suspended
0.7103	Intermediate Similarity	NPD1164	Approved
0.7103	Intermediate Similarity	NPD1203	Approved
0.7101	Intermediate Similarity	NPD690	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD7472	Approved
0.7097	Intermediate Similarity	NPD3887	Approved
0.7097	Intermediate Similarity	NPD2354	Approved
0.7095	Intermediate Similarity	NPD2313	Discontinued
0.7092	Intermediate Similarity	NPD9268	Approved
0.7086	Intermediate Similarity	NPD7097	Phase 1
0.7083	Intermediate Similarity	NPD7228	Approved
0.7075	Intermediate Similarity	NPD6832	Phase 2
0.7067	Intermediate Similarity	NPD555	Phase 2
0.7063	Intermediate Similarity	NPD1535	Discovery
0.7055	Intermediate Similarity	NPD257	Approved
0.7055	Intermediate Similarity	NPD258	Approved
0.705	Intermediate Similarity	NPD4198	Discontinued
0.7047	Intermediate Similarity	NPD6663	Approved
0.7044	Intermediate Similarity	NPD1653	Approved
0.7021	Intermediate Similarity	NPD1894	Discontinued
0.7014	Intermediate Similarity	NPD1481	Phase 2
0.7011	Intermediate Similarity	NPD8434	Phase 2
0.7007	Intermediate Similarity	NPD5736	Approved
0.7007	Intermediate Similarity	NPD228	Approved
0.7006	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD6032	Approved
0.6993	Remote Similarity	NPD5404	Approved
0.6993	Remote Similarity	NPD1501	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD5406	Approved
0.6993	Remote Similarity	NPD5408	Approved
0.6993	Remote Similarity	NPD5405	Approved
0.6988	Remote Similarity	NPD8127	Discontinued
0.6986	Remote Similarity	NPD2797	Approved
0.6986	Remote Similarity	NPD1470	Approved
0.6981	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD1933	Approved
0.6954	Remote Similarity	NPD4340	Discontinued
0.6948	Remote Similarity	NPD2346	Discontinued
0.6946	Remote Similarity	NPD3787	Discontinued
0.6941	Remote Similarity	NPD5844	Phase 1
0.6941	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD5647	Approved
0.6933	Remote Similarity	NPD7819	Suspended
0.6933	Remote Similarity	NPD259	Phase 1
0.6928	Remote Similarity	NPD1510	Phase 2
0.6928	Remote Similarity	NPD7033	Discontinued
0.6923	Remote Similarity	NPD3400	Discontinued
0.6919	Remote Similarity	NPD6559	Discontinued
0.6918	Remote Similarity	NPD1283	Approved
0.6918	Remote Similarity	NPD5049	Phase 3
0.6914	Remote Similarity	NPD6386	Approved
0.6914	Remote Similarity	NPD6385	Approved
0.6908	Remote Similarity	NPD6653	Approved
0.6906	Remote Similarity	NPD5283	Phase 1
0.6903	Remote Similarity	NPD1549	Phase 2
0.6894	Remote Similarity	NPD3226	Approved
0.6892	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD9569	Approved
0.6887	Remote Similarity	NPD2979	Phase 3
0.6883	Remote Similarity	NPD1551	Phase 2
0.6879	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD3847	Discontinued
0.6867	Remote Similarity	NPD3268	Approved
0.6867	Remote Similarity	NPD919	Approved
0.6867	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD8313	Approved
0.6839	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD2344	Approved
0.6839	Remote Similarity	NPD2353	Approved
0.6839	Remote Similarity	NPD8312	Approved
0.6839	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6838	Remote Similarity	NPD1358	Approved
0.6826	Remote Similarity	NPD5494	Approved
0.6818	Remote Similarity	NPD4308	Phase 3
0.6815	Remote Similarity	NPD3750	Approved
0.6815	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD6273	Approved
0.681	Remote Similarity	NPD7411	Suspended
0.6805	Remote Similarity	NPD3926	Phase 2
0.6795	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6795	Remote Similarity	NPD2424	Discontinued
0.679	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD74	Approved
0.6788	Remote Similarity	NPD9266	Approved
0.6786	Remote Similarity	NPD7199	Phase 2
0.6781	Remote Similarity	NPD9717	Approved
0.6781	Remote Similarity	NPD1608	Approved
0.6776	Remote Similarity	NPD1240	Approved
0.6759	Remote Similarity	NPD3496	Discontinued
0.6759	Remote Similarity	NPD4106	Approved
0.6759	Remote Similarity	NPD4136	Approved
0.6759	Remote Similarity	NPD4135	Approved
0.6757	Remote Similarity	NPD7435	Discontinued
0.675	Remote Similarity	NPD2532	Approved
0.675	Remote Similarity	NPD2534	Approved
0.675	Remote Similarity	NPD2533	Approved
0.6747	Remote Similarity	NPD7768	Phase 2
0.6742	Remote Similarity	NPD9495	Approved
0.6741	Remote Similarity	NPD1237	Approved
0.6736	Remote Similarity	NPD5585	Approved
0.6732	Remote Similarity	NPD274	Approved
0.6732	Remote Similarity	NPD275	Approved
0.6731	Remote Similarity	NPD5763	Approved
0.6731	Remote Similarity	NPD5762	Approved
0.6731	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.673	Remote Similarity	NPD3300	Phase 2
0.673	Remote Similarity	NPD7440	Discontinued
0.6727	Remote Similarity	NPD8455	Phase 2
0.6727	Remote Similarity	NPD7972	Discontinued
0.672	Remote Similarity	NPD8319	Approved

Structure

NPC279676 OpenBabel07101718322D 30 31 0 0 1 0 0 0 0 0999 V2000 -6.2321 -1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 -0.0981 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 -0.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0981 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2321 0.4019 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 -1.5000 -2.5981 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 -4.5000 -1.5981 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 -5.3660 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0981 -0.0981 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 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -2.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.5981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9641 0.4019 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 -1.5000 -4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 -4.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 -4.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -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 1 5 1 0 0 0 0 1 12 2 0 0 0 0 2 6 2 0 0 0 0 2 12 1 0 0 0 0 3 7 2 0 0 0 0 3 11 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 11 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	11742743
ChEMBL	CHEMBL1095596
ZINC

Physicochemical Properties

Molecular Weight:	418.09
ALogP:	-2.1716
MLogP:	2.56
XLogP:	1.08
# Rotatable Bonds:	15
Polar Surface Area:	181.82
# H-Bond Aceptor:	7
# H-Bond Donor:	6
# Rings:	2
# Heavy Atoms:	30

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs