NPASS Natural Product

Natural Product: NPC469383

Natural Product ID:	NPC469383
Common Name:	Cinnacassinol
IUPAC Name:	(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-5-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]oxy-3,4-dihydroxy-6-[2-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Synonyms:	Cinnacassinol
Molecular Formula:	C39H54O20
Standard InCHIKey:	MQBGJIQDVYJCON-GUYLETNTSA-N
Standard InCHI:	InChI=1S/C39H54O20/c1-19-25(42)28(45)31(48)35(55-19)52-15-24-27(44)30(47)33(37(58-24)56-22-12-6-5-10-21(22)11-7-13-40)59-32-29(46)26(43)23(16-53-38-34(49)39(50,17-41)18-54-38)57-36(32)51-14-20-8-3-2-4-9-20/h2-12,19,23-38,40-50H,13-18H2,1H3/b11-7+/t19-,23-,24+,25-,26-,27+,28+,29+,30-,31+,32-,33+,34-,35+,36-,37+,38+,39+/m0/s1
Canonical SMILES:	OC/C=C/c1ccccc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1[C@@H](OCc2ccccc2)O[C@H]([C@@H]([C@H]1O)O)CO[C@@H]1OC[C@]([C@H]1O)(O)CO)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
NPO31458	Cinnamomum cassia	Species	Lauraceae	Eukaryota	Twigs			PMID[19555125]

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	=	940000	nM	7714539

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 NPC469383 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	245
0.1-0.2	1026
0.2-0.3	2534
0.3-0.4	6574
0.4-0.5	6163
0.5-0.6	4977
0.6-0.7	6463
0.7-0.8	2609
0.8-0.85	266
0.85-0.9	31
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9147	High Similarity	NPC470510
0.8993	High Similarity	NPC116922
0.8929	High Similarity	NPC225445
0.8849	High Similarity	NPC89686
0.8849	High Similarity	NPC273932
0.8849	High Similarity	NPC257095
0.8794	High Similarity	NPC177597
0.8786	High Similarity	NPC472353
0.8768	High Similarity	NPC262328
0.8768	High Similarity	NPC87777
0.8714	High Similarity	NPC108674
0.8692	High Similarity	NPC226712
0.8662	High Similarity	NPC471063
0.8636	High Similarity	NPC287429
0.863	High Similarity	NPC473621
0.8571	High Similarity	NPC183781
0.8562	High Similarity	NPC475224
0.8561	High Similarity	NPC40664
0.8561	High Similarity	NPC138350
0.8561	High Similarity	NPC197723
0.8561	High Similarity	NPC165482
0.8561	High Similarity	NPC3293
0.8552	High Similarity	NPC280945
0.8542	High Similarity	NPC276753
0.8542	High Similarity	NPC205796
0.8529	High Similarity	NPC474491
0.8521	High Similarity	NPC84207
0.8521	High Similarity	NPC230718
0.8521	High Similarity	NPC5253
0.8521	High Similarity	NPC139976
0.8521	High Similarity	NPC128337
0.8521	High Similarity	NPC49542
0.8489	Intermediate Similarity	NPC79957
0.8489	Intermediate Similarity	NPC238243
0.8485	Intermediate Similarity	NPC476142
0.8483	Intermediate Similarity	NPC15538
0.8483	Intermediate Similarity	NPC473480
0.8478	Intermediate Similarity	NPC215037
0.8478	Intermediate Similarity	NPC25821
0.8473	Intermediate Similarity	NPC469412
0.8473	Intermediate Similarity	NPC198734
0.8473	Intermediate Similarity	NPC269242
0.8472	Intermediate Similarity	NPC43508
0.8472	Intermediate Similarity	NPC476301
0.8472	Intermediate Similarity	NPC138915
0.8462	Intermediate Similarity	NPC46092
0.8456	Intermediate Similarity	NPC97326
0.8429	Intermediate Similarity	NPC166180
0.8425	Intermediate Similarity	NPC114659
0.8425	Intermediate Similarity	NPC220282
0.8425	Intermediate Similarity	NPC139699
0.8417	Intermediate Similarity	NPC130496
0.8417	Intermediate Similarity	NPC188555
0.8417	Intermediate Similarity	NPC87696
0.8417	Intermediate Similarity	NPC187194
0.8409	Intermediate Similarity	NPC57751
0.8403	Intermediate Similarity	NPC217635
0.8403	Intermediate Similarity	NPC129417
0.8403	Intermediate Similarity	NPC470235
0.8403	Intermediate Similarity	NPC471667
0.8403	Intermediate Similarity	NPC79429
0.8403	Intermediate Similarity	NPC283995
0.8382	Intermediate Similarity	NPC40377
0.8382	Intermediate Similarity	NPC146540
0.838	Intermediate Similarity	NPC106944
0.8378	Intermediate Similarity	NPC259707
0.8369	Intermediate Similarity	NPC134260
0.8369	Intermediate Similarity	NPC470413
0.8369	Intermediate Similarity	NPC138738
0.8357	Intermediate Similarity	NPC263829
0.8356	Intermediate Similarity	NPC15956
0.8356	Intermediate Similarity	NPC175275
0.8356	Intermediate Similarity	NPC31325
0.8356	Intermediate Similarity	NPC224674
0.8356	Intermediate Similarity	NPC193473
0.8356	Intermediate Similarity	NPC275284
0.8356	Intermediate Similarity	NPC213074
0.8356	Intermediate Similarity	NPC114505
0.8345	Intermediate Similarity	NPC18979
0.8345	Intermediate Similarity	NPC115022
0.8345	Intermediate Similarity	NPC294166
0.8333	Intermediate Similarity	NPC470950
0.8333	Intermediate Similarity	NPC475067
0.8333	Intermediate Similarity	NPC185307
0.8333	Intermediate Similarity	NPC278961
0.8333	Intermediate Similarity	NPC113680
0.8322	Intermediate Similarity	NPC210192
0.8322	Intermediate Similarity	NPC59692
0.8322	Intermediate Similarity	NPC233467
0.8321	Intermediate Similarity	NPC218003
0.8311	Intermediate Similarity	NPC98624
0.8311	Intermediate Similarity	NPC188393
0.8311	Intermediate Similarity	NPC470934
0.8309	Intermediate Similarity	NPC469687
0.8288	Intermediate Similarity	NPC112861
0.8288	Intermediate Similarity	NPC125755
0.8288	Intermediate Similarity	NPC74320
0.8288	Intermediate Similarity	NPC107120
0.8286	Intermediate Similarity	NPC476411
0.8284	Intermediate Similarity	NPC178449
0.8284	Intermediate Similarity	NPC470907
0.8284	Intermediate Similarity	NPC232454
0.8276	Intermediate Similarity	NPC469313
0.8276	Intermediate Similarity	NPC168579
0.8276	Intermediate Similarity	NPC76176
0.8276	Intermediate Similarity	NPC138227
0.8273	Intermediate Similarity	NPC26080
0.8273	Intermediate Similarity	NPC165686
0.8273	Intermediate Similarity	NPC303422
0.8273	Intermediate Similarity	NPC85799
0.8271	Intermediate Similarity	NPC55608
0.8264	Intermediate Similarity	NPC476356
0.8264	Intermediate Similarity	NPC246947
0.8264	Intermediate Similarity	NPC475084
0.8258	Intermediate Similarity	NPC60589
0.8258	Intermediate Similarity	NPC469708
0.8243	Intermediate Similarity	NPC476386
0.8243	Intermediate Similarity	NPC35877
0.8243	Intermediate Similarity	NPC473427
0.8243	Intermediate Similarity	NPC306890
0.8243	Intermediate Similarity	NPC259347
0.8243	Intermediate Similarity	NPC476398
0.8243	Intermediate Similarity	NPC94871
0.8243	Intermediate Similarity	NPC95392
0.8243	Intermediate Similarity	NPC470933
0.8243	Intermediate Similarity	NPC471062
0.8243	Intermediate Similarity	NPC55715
0.8231	Intermediate Similarity	NPC97240
0.8219	Intermediate Similarity	NPC226722
0.8219	Intermediate Similarity	NPC277867
0.8219	Intermediate Similarity	NPC161700
0.8219	Intermediate Similarity	NPC22150
0.8219	Intermediate Similarity	NPC279298
0.8219	Intermediate Similarity	NPC38041
0.8219	Intermediate Similarity	NPC475096
0.8214	Intermediate Similarity	NPC6836
0.8209	Intermediate Similarity	NPC471067
0.8207	Intermediate Similarity	NPC37793
0.8201	Intermediate Similarity	NPC138777
0.8201	Intermediate Similarity	NPC121376
0.8201	Intermediate Similarity	NPC225384
0.8201	Intermediate Similarity	NPC166168
0.8201	Intermediate Similarity	NPC9912
0.8201	Intermediate Similarity	NPC246869
0.82	Intermediate Similarity	NPC197741
0.82	Intermediate Similarity	NPC187028
0.82	Intermediate Similarity	NPC305700
0.82	Intermediate Similarity	NPC140915
0.82	Intermediate Similarity	NPC10221
0.82	Intermediate Similarity	NPC18249
0.8195	Intermediate Similarity	NPC469548
0.8195	Intermediate Similarity	NPC476448
0.8195	Intermediate Similarity	NPC476445
0.8194	Intermediate Similarity	NPC476442
0.8194	Intermediate Similarity	NPC215512
0.8194	Intermediate Similarity	NPC472711
0.8194	Intermediate Similarity	NPC5155
0.8188	Intermediate Similarity	NPC166040
0.8188	Intermediate Similarity	NPC470927
0.8188	Intermediate Similarity	NPC248355
0.8188	Intermediate Similarity	NPC295970
0.8188	Intermediate Similarity	NPC257970
0.8182	Intermediate Similarity	NPC475836
0.8176	Intermediate Similarity	NPC270751
0.8169	Intermediate Similarity	NPC104167
0.8169	Intermediate Similarity	NPC199459
0.8169	Intermediate Similarity	NPC164857
0.8169	Intermediate Similarity	NPC52277
0.8169	Intermediate Similarity	NPC177035
0.8163	Intermediate Similarity	NPC102280
0.8163	Intermediate Similarity	NPC476865
0.8163	Intermediate Similarity	NPC155564
0.8163	Intermediate Similarity	NPC248053
0.8163	Intermediate Similarity	NPC229505
0.8156	Intermediate Similarity	NPC34456
0.8156	Intermediate Similarity	NPC470881
0.8156	Intermediate Similarity	NPC35731
0.8151	Intermediate Similarity	NPC84181
0.8151	Intermediate Similarity	NPC471028
0.8151	Intermediate Similarity	NPC476867
0.8143	Intermediate Similarity	NPC252833
0.8138	Intermediate Similarity	NPC145319
0.8138	Intermediate Similarity	NPC469559
0.8138	Intermediate Similarity	NPC245219
0.8138	Intermediate Similarity	NPC31081
0.8133	Intermediate Similarity	NPC471403
0.8129	Intermediate Similarity	NPC80600
0.8129	Intermediate Similarity	NPC472024
0.8129	Intermediate Similarity	NPC262606
0.8121	Intermediate Similarity	NPC44452
0.812	Intermediate Similarity	NPC282409
0.812	Intermediate Similarity	NPC469702
0.8117	Intermediate Similarity	NPC185231
0.8116	Intermediate Similarity	NPC87224
0.8116	Intermediate Similarity	NPC302378
0.8116	Intermediate Similarity	NPC222572
0.8112	Intermediate Similarity	NPC304152
0.8112	Intermediate Similarity	NPC124149
0.8108	Intermediate Similarity	NPC227902
0.8108	Intermediate Similarity	NPC232992

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469383 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	230
0.1-0.2	806
0.2-0.3	1529
0.3-0.4	2803
0.4-0.5	1985
0.5-0.6	1201
0.6-0.7	538
0.7-0.8	67
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
0.8692	High Similarity	NPD1091	Approved
0.8092	Intermediate Similarity	NPD8455	Phase 2
0.7785	Intermediate Similarity	NPD5058	Phase 3
0.7687	Intermediate Similarity	NPD7266	Discontinued
0.7674	Intermediate Similarity	NPD290	Approved
0.7607	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7603	Intermediate Similarity	NPD7097	Phase 1
0.7584	Intermediate Similarity	NPD6674	Discontinued
0.7561	Intermediate Similarity	NPD7074	Phase 3
0.7561	Intermediate Similarity	NPD7472	Approved
0.753	Intermediate Similarity	NPD7808	Phase 3
0.7519	Intermediate Similarity	NPD7843	Approved
0.7517	Intermediate Similarity	NPD1613	Approved
0.7517	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7054	Approved
0.7484	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD4908	Phase 1
0.747	Intermediate Similarity	NPD7251	Discontinued
0.7432	Intermediate Similarity	NPD7033	Discontinued
0.7419	Intermediate Similarity	NPD1653	Approved
0.7413	Intermediate Similarity	NPD2861	Phase 2
0.741	Intermediate Similarity	NPD6797	Phase 2
0.7381	Intermediate Similarity	NPD8313	Approved
0.7381	Intermediate Similarity	NPD8312	Approved
0.7379	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD5125	Phase 3
0.7338	Intermediate Similarity	NPD5126	Approved
0.7333	Intermediate Similarity	NPD7228	Approved
0.7324	Intermediate Similarity	NPD8651	Approved
0.7319	Intermediate Similarity	NPD1548	Phase 1
0.7315	Intermediate Similarity	NPD5588	Approved
0.7248	Intermediate Similarity	NPD4536	Approved
0.7248	Intermediate Similarity	NPD4538	Approved
0.7248	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD1610	Phase 2
0.7226	Intermediate Similarity	NPD7157	Approved
0.7226	Intermediate Similarity	NPD6671	Approved
0.7218	Intermediate Similarity	NPD2684	Approved
0.7197	Intermediate Similarity	NPD968	Approved
0.7192	Intermediate Similarity	NPD3027	Phase 3
0.7172	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD6559	Discontinued
0.716	Intermediate Similarity	NPD7240	Approved
0.7143	Intermediate Similarity	NPD6798	Discontinued
0.7143	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1357	Approved
0.7143	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD3818	Discontinued
0.7124	Intermediate Similarity	NPD1652	Phase 2
0.7114	Intermediate Similarity	NPD5124	Phase 1
0.7114	Intermediate Similarity	NPD6355	Discontinued
0.7114	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD3705	Approved
0.7105	Intermediate Similarity	NPD5762	Approved
0.7105	Intermediate Similarity	NPD5763	Approved
0.7095	Intermediate Similarity	NPD6233	Phase 2
0.7091	Intermediate Similarity	NPD3787	Discontinued
0.7086	Intermediate Similarity	NPD5960	Phase 3
0.7083	Intermediate Similarity	NPD3225	Approved
0.7075	Intermediate Similarity	NPD4625	Phase 3
0.7059	Intermediate Similarity	NPD7685	Pre-registration
0.703	Intermediate Similarity	NPD7199	Phase 2
0.7025	Intermediate Similarity	NPD5403	Approved
0.702	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD37	Approved
0.7014	Intermediate Similarity	NPD4749	Approved
0.7006	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD4966	Approved
0.6994	Remote Similarity	NPD4967	Phase 2
0.6994	Remote Similarity	NPD4965	Approved
0.6972	Remote Similarity	NPD6516	Phase 2
0.6972	Remote Similarity	NPD5846	Approved
0.6954	Remote Similarity	NPD6653	Approved
0.6948	Remote Similarity	NPD2424	Discontinued
0.6943	Remote Similarity	NPD7213	Phase 3
0.6943	Remote Similarity	NPD7212	Phase 2
0.6933	Remote Similarity	NPD4060	Phase 1
0.6923	Remote Similarity	NPD3751	Discontinued
0.6919	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD6234	Discontinued
0.6905	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD6166	Phase 2
0.6905	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD5062	Approved
0.6903	Remote Similarity	NPD5061	Approved
0.6899	Remote Similarity	NPD5401	Approved
0.6899	Remote Similarity	NPD7447	Phase 1
0.6894	Remote Similarity	NPD4380	Phase 2
0.6893	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD4340	Discontinued
0.6883	Remote Similarity	NPD6002	Phase 3
0.6883	Remote Similarity	NPD6005	Phase 3
0.6883	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD6004	Phase 3
0.6859	Remote Similarity	NPD4628	Phase 3
0.6849	Remote Similarity	NPD6696	Suspended
0.6848	Remote Similarity	NPD7075	Discontinued
0.6846	Remote Similarity	NPD7095	Approved
0.6845	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD5402	Approved
0.6815	Remote Similarity	NPD2677	Approved
0.6806	Remote Similarity	NPD3496	Discontinued
0.6803	Remote Similarity	NPD2797	Approved
0.6802	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.68	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6781	Remote Similarity	NPD3685	Discontinued
0.6776	Remote Similarity	NPD1933	Approved
0.6776	Remote Similarity	NPD5735	Approved
0.6772	Remote Similarity	NPD3122	Phase 3
0.6768	Remote Similarity	NPD7089	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6767	Remote Similarity	NPD291	Approved
0.6763	Remote Similarity	NPD5535	Approved
0.6759	Remote Similarity	NPD422	Phase 1
0.6755	Remote Similarity	NPD4062	Phase 3
0.6752	Remote Similarity	NPD7466	Approved
0.6752	Remote Similarity	NPD4535	Phase 3
0.6748	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD1778	Approved
0.6733	Remote Similarity	NPD3180	Approved
0.6733	Remote Similarity	NPD3179	Approved
0.6727	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6712	Remote Similarity	NPD2235	Phase 2
0.6712	Remote Similarity	NPD2231	Phase 2
0.6711	Remote Similarity	NPD3597	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD3018	Phase 2
0.671	Remote Similarity	NPD6032	Approved
0.6707	Remote Similarity	NPD1934	Approved
0.6707	Remote Similarity	NPD6801	Discontinued
0.6705	Remote Similarity	NPD7007	Discovery
0.6691	Remote Similarity	NPD969	Suspended
0.6689	Remote Similarity	NPD3268	Approved
0.6689	Remote Similarity	NPD1048	Approved
0.6689	Remote Similarity	NPD6362	Approved
0.6688	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD7119	Phase 2
0.6667	Remote Similarity	NPD6382	Discontinued
0.6667	Remote Similarity	NPD2978	Approved
0.6667	Remote Similarity	NPD5756	Phase 2
0.6667	Remote Similarity	NPD6832	Phase 2
0.6667	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2977	Approved
0.6667	Remote Similarity	NPD556	Approved
0.6667	Remote Similarity	NPD6583	Phase 3
0.6667	Remote Similarity	NPD6582	Phase 2
0.6646	Remote Similarity	NPD7411	Suspended
0.6646	Remote Similarity	NPD6072	Discontinued
0.6645	Remote Similarity	NPD4108	Discontinued
0.6645	Remote Similarity	NPD7477	Discontinued
0.6644	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6644	Remote Similarity	NPD5647	Approved
0.6632	Remote Similarity	NPD7783	Phase 2
0.6632	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD8158	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD7458	Discontinued
0.6625	Remote Similarity	NPD6799	Approved
0.6624	Remote Similarity	NPD1549	Phase 2
0.662	Remote Similarity	NPD2557	Approved
0.662	Remote Similarity	NPD6387	Discontinued
0.6613	Remote Similarity	NPD7680	Approved
0.6606	Remote Similarity	NPD4433	Discontinued
0.6603	Remote Similarity	NPD6099	Approved
0.6603	Remote Similarity	NPD6100	Approved
0.6601	Remote Similarity	NPD2238	Phase 2
0.6601	Remote Similarity	NPD5837	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD7741	Discontinued
0.6589	Remote Similarity	NPD9365	Approved
0.6584	Remote Similarity	NPD3536	Discontinued
0.6584	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6582	Remote Similarity	NPD5177	Phase 3
0.6579	Remote Similarity	NPD3056	Clinical (unspecified phase)
0.6577	Remote Similarity	NPD3827	Clinical (unspecified phase)
0.6577	Remote Similarity	NPD1794	Approved
0.6576	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD8434	Phase 2
0.6566	Remote Similarity	NPD7819	Suspended
0.6562	Remote Similarity	NPD6667	Approved
0.6562	Remote Similarity	NPD6666	Approved
0.6561	Remote Similarity	NPD1375	Discontinued
0.6554	Remote Similarity	NPD2982	Phase 2
0.6554	Remote Similarity	NPD2983	Phase 2
0.6552	Remote Similarity	NPD5585	Approved
0.6541	Remote Similarity	NPD3892	Phase 2
0.6541	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6541	Remote Similarity	NPD7982	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD2154	Approved
0.6538	Remote Similarity	NPD2156	Approved
0.6538	Remote Similarity	NPD2155	Approved
0.6536	Remote Similarity	NPD3162	Approved
0.6536	Remote Similarity	NPD3163	Approved
0.6536	Remote Similarity	NPD7906	Approved
0.6533	Remote Similarity	NPD558	Phase 2

Structure

NPC469383 OpenBabel07101719512D 59 64 0 0 1 0 0 0 0 0999 V2000 -13.6900 0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1630 -5.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0157 -5.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3103 -5.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1319 -4.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2792 -5.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1319 -1.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0157 -4.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3103 -4.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1319 -3.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2792 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4265 -4.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9846 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1630 -3.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2792 -0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6049 0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 2.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 0.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8373 1.3851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1630 -4.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2792 -3.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4265 -3.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 -0.0918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4265 -0.5841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.8373 2.3697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3103 0.4005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5738 -0.0918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9846 2.8620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1630 -0.0918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7211 -0.5841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1319 2.3697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1630 -1.0764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7211 -1.5688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7966 1.3797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1319 1.3851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3103 -1.5688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5738 -2.0611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8995 0.4005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1665 1.5844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.9846 -3.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 3.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6900 2.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3103 1.3851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5738 0.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9846 3.8466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0157 0.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8684 -0.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2792 2.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 2.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9631 2.1632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3103 -2.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2792 0.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 -0.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9846 0.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5738 -3.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 -1.0764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4265 -1.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8684 -2.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 20 2 0 0 0 0 9 20 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 22 2 0 0 0 0 13 40 1 0 0 0 0 14 20 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 17 39 1 0 0 0 0 17 41 1 0 0 0 0 18 39 1 0 0 0 0 18 54 1 0 0 0 0 19 1 1 1 0 0 0 19 25 1 0 0 0 0 19 55 1 0 0 0 0 21 22 1 0 0 0 0 22 56 1 0 0 0 0 23 16 1 6 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 24 15 1 6 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 25 28 1 0 0 0 0 25 42 1 6 0 0 0 26 29 1 0 0 0 0 26 43 1 1 0 0 0 27 30 1 0 0 0 0 27 44 1 1 0 0 0 28 31 1 0 0 0 0 28 45 1 1 0 0 0 29 32 1 0 0 0 0 29 46 1 6 0 0 0 30 33 1 0 0 0 0 30 47 1 6 0 0 0 31 35 1 0 0 0 0 31 48 1 1 0 0 0 32 36 1 0 0 0 0 32 59 1 1 0 0 0 33 37 1 0 0 0 0 33 59 1 1 0 0 0 34 38 1 0 0 0 0 34 39 1 6 0 0 0 34 49 1 0 0 0 0 35 52 1 6 0 0 0 35 55 1 0 0 0 0 36 51 1 6 0 0 0 36 57 1 0 0 0 0 37 56 1 6 0 0 0 37 58 1 0 0 0 0 38 53 1 1 0 0 0 38 54 1 0 0 0 0 39 50 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	46881367
ChEMBL	CHEMBL1077148
ZINC

Physicochemical Properties

Molecular Weight:	842.32
ALogP:	-6.2728
MLogP:	3.55
XLogP:	-0.028
# Rotatable Bonds:	28
Polar Surface Area:	305.6
# H-Bond Aceptor:	19
# H-Bond Donor:	11
# Rings:	6
# Heavy Atoms:	59

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