NPASS Natural Product

Natural Product: NPC69006

Natural Product ID:	NPC69006
Common Name:	Andalasin A
IUPAC Name:	2-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol
Synonyms:
Molecular Formula:	C28H24O8
Standard InCHIKey:	PKNYNWYISFVUKM-OWOJBTEDSA-N
Standard InCHI:	InChI=1S/C28H24O8/c29-18-4-3-17(24(33)13-18)2-1-15-10-26(35)28(27(36)11-15)23(22-6-5-19(30)14-25(22)34)9-16-7-20(31)12-21(32)8-16/h1-8,10-14,23,29-36H,9H2/b2-1+
Canonical SMILES:	Oc1cc(O)cc(c1)CC(c1ccc(cc1O)O)c1c(O)cc(cc1O)/C=C/c1ccc(cc1O)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
NPO28265	Morus alba	Species	Moraceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT43	Individual Protein	Tyrosinase	Agaricus bisporus	IC50	=	39000	nM	11720533

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 NPC69006 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	286
0.1-0.2	1287
0.2-0.3	2395
0.3-0.4	7752
0.4-0.5	6191
0.5-0.6	3798
0.6-0.7	7114
0.7-0.8	1842
0.8-0.85	165
0.85-0.9	52
0.9-0.95	7
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9237	High Similarity	NPC120172
0.9091	High Similarity	NPC9292
0.9091	High Similarity	NPC145659
0.9083	High Similarity	NPC97578
0.9043	High Similarity	NPC84999
0.9043	High Similarity	NPC246760
0.9027	High Similarity	NPC224527
0.8947	High Similarity	NPC166995
0.8889	High Similarity	NPC470760
0.888	High Similarity	NPC471517
0.887	High Similarity	NPC117846
0.887	High Similarity	NPC23804
0.885	High Similarity	NPC19808
0.885	High Similarity	NPC33728
0.8803	High Similarity	NPC261973
0.8803	High Similarity	NPC115808
0.8783	High Similarity	NPC43525
0.8761	High Similarity	NPC174981
0.875	High Similarity	NPC248904
0.8729	High Similarity	NPC299180
0.872	High Similarity	NPC471519
0.872	High Similarity	NPC471518
0.8707	High Similarity	NPC261343
0.8696	High Similarity	NPC4493
0.8696	High Similarity	NPC225679
0.8696	High Similarity	NPC476632
0.8696	High Similarity	NPC165770
0.8684	High Similarity	NPC186385
0.8684	High Similarity	NPC299568
0.8661	High Similarity	NPC292452
0.8661	High Similarity	NPC474839
0.8655	High Similarity	NPC144343
0.8655	High Similarity	NPC206
0.8632	High Similarity	NPC107240
0.8594	High Similarity	NPC473665
0.8584	High Similarity	NPC39664
0.8584	High Similarity	NPC109691
0.8584	High Similarity	NPC470700
0.8584	High Similarity	NPC302681
0.8584	High Similarity	NPC39097
0.8584	High Similarity	NPC118286
0.8583	High Similarity	NPC238168
0.8583	High Similarity	NPC473309
0.8583	High Similarity	NPC237424
0.8571	High Similarity	NPC119860
0.8571	High Similarity	NPC241891
0.8571	High Similarity	NPC30506
0.8571	High Similarity	NPC102216
0.8547	High Similarity	NPC322239
0.8538	High Similarity	NPC141717
0.8522	High Similarity	NPC202647
0.8509	High Similarity	NPC232523
0.8509	High Similarity	NPC54844
0.8509	High Similarity	NPC204901
0.8509	High Similarity	NPC158253
0.8504	High Similarity	NPC472369
0.8504	High Similarity	NPC254000
0.85	High Similarity	NPC9592
0.85	High Similarity	NPC48781
0.8496	Intermediate Similarity	NPC134829
0.8496	Intermediate Similarity	NPC37802
0.8496	Intermediate Similarity	NPC246056
0.8475	Intermediate Similarity	NPC249270
0.8468	Intermediate Similarity	NPC224342
0.8462	Intermediate Similarity	NPC37410
0.8448	Intermediate Similarity	NPC475018
0.8443	Intermediate Similarity	NPC24125
0.8438	Intermediate Similarity	NPC8899
0.8438	Intermediate Similarity	NPC282508
0.8435	Intermediate Similarity	NPC63698
0.8435	Intermediate Similarity	NPC61885
0.843	Intermediate Similarity	NPC191866
0.8421	Intermediate Similarity	NPC99836
0.8421	Intermediate Similarity	NPC12640
0.8421	Intermediate Similarity	NPC201662
0.8407	Intermediate Similarity	NPC244513
0.8407	Intermediate Similarity	NPC227458
0.8407	Intermediate Similarity	NPC218879
0.84	Intermediate Similarity	NPC113495
0.8397	Intermediate Similarity	NPC133463
0.8397	Intermediate Similarity	NPC472648
0.8397	Intermediate Similarity	NPC191462
0.8397	Intermediate Similarity	NPC206525
0.8397	Intermediate Similarity	NPC472649
0.8397	Intermediate Similarity	NPC472647
0.8397	Intermediate Similarity	NPC170328
0.8393	Intermediate Similarity	NPC143659
0.8393	Intermediate Similarity	NPC100340
0.839	Intermediate Similarity	NPC715
0.839	Intermediate Similarity	NPC319803
0.839	Intermediate Similarity	NPC263753
0.8374	Intermediate Similarity	NPC39029
0.8372	Intermediate Similarity	NPC469611
0.8346	Intermediate Similarity	NPC273623
0.8333	Intermediate Similarity	NPC472646
0.8333	Intermediate Similarity	NPC71465
0.8321	Intermediate Similarity	NPC11727
0.8321	Intermediate Similarity	NPC125579
0.8321	Intermediate Similarity	NPC258780
0.8321	Intermediate Similarity	NPC15109
0.8308	Intermediate Similarity	NPC469610
0.8305	Intermediate Similarity	NPC46940
0.8304	Intermediate Similarity	NPC248573
0.8304	Intermediate Similarity	NPC10588
0.8304	Intermediate Similarity	NPC275053
0.8304	Intermediate Similarity	NPC161571
0.8291	Intermediate Similarity	NPC224870
0.8279	Intermediate Similarity	NPC217174
0.8279	Intermediate Similarity	NPC121866
0.8276	Intermediate Similarity	NPC11554
0.8264	Intermediate Similarity	NPC277588
0.8261	Intermediate Similarity	NPC271274
0.8235	Intermediate Similarity	NPC321589
0.823	Intermediate Similarity	NPC72947
0.823	Intermediate Similarity	NPC284011
0.8226	Intermediate Similarity	NPC237667
0.8222	Intermediate Similarity	NPC472087
0.8222	Intermediate Similarity	NPC472088
0.822	Intermediate Similarity	NPC95716
0.822	Intermediate Similarity	NPC151537
0.822	Intermediate Similarity	NPC268032
0.8211	Intermediate Similarity	NPC223451
0.8205	Intermediate Similarity	NPC314187
0.8203	Intermediate Similarity	NPC215300
0.8197	Intermediate Similarity	NPC190514
0.8189	Intermediate Similarity	NPC170485
0.8182	Intermediate Similarity	NPC472370
0.8167	Intermediate Similarity	NPC195922
0.816	Intermediate Similarity	NPC122175
0.816	Intermediate Similarity	NPC71094
0.8158	Intermediate Similarity	NPC146798
0.8158	Intermediate Similarity	NPC302219
0.8158	Intermediate Similarity	NPC85479
0.8158	Intermediate Similarity	NPC106396
0.8158	Intermediate Similarity	NPC242342
0.8158	Intermediate Similarity	NPC222522
0.8158	Intermediate Similarity	NPC168303
0.8158	Intermediate Similarity	NPC24404
0.8158	Intermediate Similarity	NPC313030
0.8158	Intermediate Similarity	NPC71002
0.8158	Intermediate Similarity	NPC249828
0.8158	Intermediate Similarity	NPC94351
0.8158	Intermediate Similarity	NPC53051
0.8154	Intermediate Similarity	NPC472590
0.8151	Intermediate Similarity	NPC473521
0.8148	Intermediate Similarity	NPC472089
0.8142	Intermediate Similarity	NPC166761
0.814	Intermediate Similarity	NPC96719
0.814	Intermediate Similarity	NPC222108
0.8134	Intermediate Similarity	NPC20210
0.813	Intermediate Similarity	NPC184302
0.813	Intermediate Similarity	NPC151197
0.8125	Intermediate Similarity	NPC291789
0.8125	Intermediate Similarity	NPC473221
0.8125	Intermediate Similarity	NPC53781
0.8125	Intermediate Similarity	NPC46978
0.8116	Intermediate Similarity	NPC14468
0.8115	Intermediate Similarity	NPC304510
0.8115	Intermediate Similarity	NPC172219
0.811	Intermediate Similarity	NPC105031
0.8106	Intermediate Similarity	NPC476617
0.8106	Intermediate Similarity	NPC256307
0.8106	Intermediate Similarity	NPC66840
0.8106	Intermediate Similarity	NPC476615
0.8106	Intermediate Similarity	NPC476616
0.8102	Intermediate Similarity	NPC174905
0.8102	Intermediate Similarity	NPC295712
0.8102	Intermediate Similarity	NPC474203
0.8102	Intermediate Similarity	NPC293545
0.8102	Intermediate Similarity	NPC451542
0.8102	Intermediate Similarity	NPC313047
0.8095	Intermediate Similarity	NPC53567
0.8088	Intermediate Similarity	NPC183709
0.8088	Intermediate Similarity	NPC277784
0.808	Intermediate Similarity	NPC476633
0.8074	Intermediate Similarity	NPC472091
0.8074	Intermediate Similarity	NPC472092
0.8074	Intermediate Similarity	NPC174787
0.8074	Intermediate Similarity	NPC472090
0.8074	Intermediate Similarity	NPC182509
0.8074	Intermediate Similarity	NPC213607
0.807	Intermediate Similarity	NPC294186
0.807	Intermediate Similarity	NPC137415
0.807	Intermediate Similarity	NPC166313
0.807	Intermediate Similarity	NPC147310
0.807	Intermediate Similarity	NPC24407
0.807	Intermediate Similarity	NPC192032
0.807	Intermediate Similarity	NPC11280
0.8067	Intermediate Similarity	NPC260323
0.8067	Intermediate Similarity	NPC176279
0.8065	Intermediate Similarity	NPC472071
0.8062	Intermediate Similarity	NPC311293
0.8062	Intermediate Similarity	NPC148366
0.8062	Intermediate Similarity	NPC38017
0.806	Intermediate Similarity	NPC470308
0.806	Intermediate Similarity	NPC470307
0.8058	Intermediate Similarity	NPC110882
0.8058	Intermediate Similarity	NPC271944
0.8058	Intermediate Similarity	NPC85393
0.8053	Intermediate Similarity	NPC80027

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC69006 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	289
0.1-0.2	998
0.2-0.3	1126
0.3-0.4	2951
0.4-0.5	2100
0.5-0.6	1145
0.6-0.7	481
0.7-0.8	63
0.8-0.85	7
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8684	High Similarity	NPD4750	Phase 3
0.8304	Intermediate Similarity	NPD1242	Phase 1
0.823	Intermediate Similarity	NPD940	Approved
0.823	Intermediate Similarity	NPD846	Approved
0.8203	Intermediate Similarity	NPD4908	Phase 1
0.8077	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8053	Intermediate Similarity	NPD3020	Approved
0.8034	Intermediate Similarity	NPD2342	Discontinued
0.7914	Intermediate Similarity	NPD7390	Discontinued
0.7899	Intermediate Similarity	NPD3022	Approved
0.7899	Intermediate Similarity	NPD3021	Approved
0.7876	Intermediate Similarity	NPD288	Approved
0.7812	Intermediate Similarity	NPD4749	Approved
0.7795	Intermediate Similarity	NPD1610	Phase 2
0.7794	Intermediate Similarity	NPD5406	Approved
0.7794	Intermediate Similarity	NPD5405	Approved
0.7794	Intermediate Similarity	NPD5408	Approved
0.7794	Intermediate Similarity	NPD5404	Approved
0.7788	Intermediate Similarity	NPD2859	Approved
0.7788	Intermediate Similarity	NPD844	Approved
0.7788	Intermediate Similarity	NPD2860	Approved
0.7727	Intermediate Similarity	NPD4625	Phase 3
0.7705	Intermediate Similarity	NPD7635	Approved
0.7699	Intermediate Similarity	NPD2933	Approved
0.7699	Intermediate Similarity	NPD2934	Approved
0.7519	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2286	Discontinued
0.748	Intermediate Similarity	NPD1548	Phase 1
0.748	Intermediate Similarity	NPD3091	Approved
0.7464	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7444	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7424	Intermediate Similarity	NPD3094	Phase 2
0.7424	Intermediate Similarity	NPD4339	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.7385	Intermediate Similarity	NPD3092	Approved
0.7373	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7364	Intermediate Similarity	NPD4059	Approved
0.7364	Intermediate Similarity	NPD3019	Approved
0.7333	Intermediate Similarity	NPD3027	Phase 3
0.7313	Intermediate Similarity	NPD2861	Phase 2
0.7304	Intermediate Similarity	NPD845	Approved
0.7299	Intermediate Similarity	NPD1613	Approved
0.7299	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7287	Intermediate Similarity	NPD4093	Discontinued
0.7273	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7252	Intermediate Similarity	NPD1201	Approved
0.7241	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7231	Intermediate Similarity	NPD2932	Approved
0.7231	Intermediate Similarity	NPD3095	Discontinued
0.7222	Intermediate Similarity	NPD4869	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD1809	Phase 2
0.7174	Intermediate Similarity	NPD943	Approved
0.7164	Intermediate Similarity	NPD1470	Approved
0.7163	Intermediate Similarity	NPD6100	Approved
0.7163	Intermediate Similarity	NPD6099	Approved
0.7092	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7087	Intermediate Similarity	NPD2234	Approved
0.7087	Intermediate Similarity	NPD2228	Approved
0.7087	Intermediate Similarity	NPD2229	Approved
0.7083	Intermediate Similarity	NPD3028	Approved
0.7071	Intermediate Similarity	NPD4097	Suspended
0.7059	Intermediate Similarity	NPD3018	Phase 2
0.7054	Intermediate Similarity	NPD7325	Clinical (unspecified phase)
0.704	Intermediate Similarity	NPD1792	Phase 2
0.7032	Intermediate Similarity	NPD6959	Discontinued
0.7031	Intermediate Similarity	NPD497	Approved
0.7031	Intermediate Similarity	NPD1476	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD7447	Phase 1
0.7007	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.697	Remote Similarity	NPD5238	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD3750	Approved
0.6966	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD5155	Approved
0.6957	Remote Similarity	NPD5156	Approved
0.6953	Remote Similarity	NPD498	Approved
0.6953	Remote Similarity	NPD5283	Phase 1
0.6953	Remote Similarity	NPD495	Approved
0.6953	Remote Similarity	NPD496	Approved
0.695	Remote Similarity	NPD2568	Approved
0.6947	Remote Similarity	NPD5303	Approved
0.6947	Remote Similarity	NPD5304	Approved
0.6939	Remote Similarity	NPD7212	Phase 2
0.6939	Remote Similarity	NPD7213	Phase 3
0.6935	Remote Similarity	NPD1445	Approved
0.6935	Remote Similarity	NPD1444	Approved
0.6934	Remote Similarity	NPD5736	Approved
0.6928	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6917	Remote Similarity	NPD3026	Approved
0.6917	Remote Similarity	NPD3023	Approved
0.6903	Remote Similarity	NPD111	Approved
0.6894	Remote Similarity	NPD3024	Approved
0.6894	Remote Similarity	NPD3025	Approved
0.6892	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD2983	Phase 2
0.6889	Remote Similarity	NPD2982	Phase 2
0.6884	Remote Similarity	NPD2605	Approved
0.6884	Remote Similarity	NPD2606	Approved
0.6884	Remote Similarity	NPD3595	Approved
0.6884	Remote Similarity	NPD3594	Approved
0.6883	Remote Similarity	NPD7768	Phase 2
0.6879	Remote Similarity	NPD6232	Discontinued
0.6875	Remote Similarity	NPD4726	Approved
0.6875	Remote Similarity	NPD4725	Approved
0.6875	Remote Similarity	NPD4721	Approved
0.6866	Remote Similarity	NPD422	Phase 1
0.6861	Remote Similarity	NPD6584	Phase 3
0.6857	Remote Similarity	NPD6405	Approved
0.6857	Remote Similarity	NPD6407	Approved
0.6855	Remote Similarity	NPD7473	Discontinued
0.6853	Remote Similarity	NPD1510	Phase 2
0.6846	Remote Similarity	NPD6671	Approved
0.6842	Remote Similarity	NPD4626	Approved
0.6842	Remote Similarity	NPD4589	Approved
0.6842	Remote Similarity	NPD1751	Approved
0.6831	Remote Similarity	NPD1607	Approved
0.6828	Remote Similarity	NPD7037	Approved
0.6824	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD7041	Phase 2
0.6815	Remote Similarity	NPD2981	Phase 2
0.6809	Remote Similarity	NPD4060	Phase 1
0.6797	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD37	Approved
0.6786	Remote Similarity	NPD3764	Approved
0.6786	Remote Similarity	NPD9089	Approved
0.6786	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6783	Remote Similarity	NPD7718	Clinical (unspecified phase)
0.6781	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD5451	Approved
0.6765	Remote Similarity	NPD4659	Approved
0.6741	Remote Similarity	NPD5351	Clinical (unspecified phase)
0.6741	Remote Similarity	NPD5350	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD4624	Approved
0.6738	Remote Similarity	NPD6663	Approved
0.6735	Remote Similarity	NPD7003	Approved
0.6735	Remote Similarity	NPD3892	Phase 2
0.6735	Remote Similarity	NPD7466	Approved
0.6707	Remote Similarity	NPD8453	Clinical (unspecified phase)
0.6696	Remote Similarity	NPD9093	Approved
0.6692	Remote Similarity	NPD2226	Clinical (unspecified phase)
0.6692	Remote Similarity	NPD7159	Clinical (unspecified phase)
0.6691	Remote Similarity	NPD3636	Approved
0.6691	Remote Similarity	NPD3635	Approved
0.6691	Remote Similarity	NPD3637	Approved
0.669	Remote Similarity	NPD1555	Discontinued
0.669	Remote Similarity	NPD2238	Phase 2
0.669	Remote Similarity	NPD1240	Approved
0.6688	Remote Similarity	NPD6234	Discontinued
0.6687	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4967	Phase 2
0.6667	Remote Similarity	NPD4966	Approved
0.6667	Remote Similarity	NPD2797	Approved
0.6667	Remote Similarity	NPD4380	Phase 2
0.6667	Remote Similarity	NPD6812	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4965	Approved
0.6667	Remote Similarity	NPD1164	Approved
0.6667	Remote Similarity	NPD4103	Phase 2
0.6667	Remote Similarity	NPD4104	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1981	Approved
0.6667	Remote Similarity	NPD1983	Approved
0.6667	Remote Similarity	NPD1980	Approved
0.6644	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6644	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6644	Remote Similarity	NPD7266	Discontinued
0.6644	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6643	Remote Similarity	NPD5124	Phase 1
0.6643	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6642	Remote Similarity	NPD6583	Phase 3
0.6642	Remote Similarity	NPD6582	Phase 2
0.6639	Remote Similarity	NPD9273	Approved
0.6624	Remote Similarity	NPD3749	Approved
0.6623	Remote Similarity	NPD7411	Suspended
0.6622	Remote Similarity	NPD8166	Discontinued
0.6621	Remote Similarity	NPD3748	Approved
0.6621	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6619	Remote Similarity	NPD2195	Approved
0.6619	Remote Similarity	NPD2194	Approved
0.6615	Remote Similarity	NPD5535	Approved
0.6604	Remote Similarity	NPD7199	Phase 2
0.6601	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.66	Remote Similarity	NPD1511	Approved
0.6599	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD1549	Phase 2
0.6596	Remote Similarity	NPD7095	Approved
0.6594	Remote Similarity	NPD1283	Approved
0.6594	Remote Similarity	NPD6696	Suspended
0.6589	Remote Similarity	NPD9280	Clinical (unspecified phase)
0.6584	Remote Similarity	NPD6166	Phase 2
0.6584	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6584	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6575	Remote Similarity	NPD2935	Discontinued
0.6573	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD3620	Phase 2
0.6569	Remote Similarity	NPD2232	Approved
0.6569	Remote Similarity	NPD2233	Approved
0.6569	Remote Similarity	NPD2230	Approved

Structure

CID69006 OpenBabel06191715402D 36 39 0 0 1 0 0 0 0 0999 V2000 2.5331 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0662 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9106 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0662 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9106 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.4875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2219 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.4875 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 6.7550 -2.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 2.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0662 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 -2.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -1.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 1.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 22 1 0 0 0 0 7 16 2 0 0 0 0 7 20 1 0 0 0 0 8 16 1 0 0 0 0 8 21 2 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 10 15 2 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 27 2 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 18 2 0 0 0 0 13 24 1 0 0 0 0 14 19 2 0 0 0 0 14 25 1 0 0 0 0 17 24 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 28 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 28 2 0 0 0 0 26 35 1 0 0 0 0 27 28 1 0 0 0 0 27 36 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44576243
ChEMBL	CHEMBL484253
ZINC

Physicochemical Properties

Molecular Weight:	488.15
ALogP:	-3.0243
MLogP:	3.66
XLogP:	3.239
# Rotatable Bonds:	14
Polar Surface Area:	161.84
# H-Bond Aceptor:	0
# H-Bond Donor:	8
# Rings:	4
# Heavy Atoms:	36

Download Data

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