NPASS Natural Product

Natural Product: NPC169510

Natural Product ID:	NPC169510
Common Name:	(8S,9R)-9-Hydroxy-8-[2-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxypropan-2-Yl]-8,9-Dihydrofuro[2,3-H]Chromen-2-One
IUPAC Name:	(8S,9R)-9-hydroxy-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one
Synonyms:
Molecular Formula:	C20H24O10
Standard InCHIKey:	ALEQYOXVXJKFOM-MKKAWSSWSA-N
Standard InCHI:	InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10?,13?,14-,15?,16?,18+,19?/m1/s1
Canonical SMILES:	OCC1OC(OC([C@H]2Oc3c([C@H]2O)c2oc(=O)ccc2cc3)(C)C)C(C(C1O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO4340	Peucedanum praeruptorum	Species	Apiaceae	Eukaryota	TCM_Taiwan*
NPO15394	Angelica decursiva	Species	Apiaceae	Eukaryota	TM-MC*
NPO4340	Peucedanum praeruptorum	Species	Apiaceae	Eukaryota	TM-MC*
NPO3509	Angelica furcijuga	Species	Apiaceae	Eukaryota	TCMID*
NPO4340	Peucedanum praeruptorum	Species	Apiaceae	Eukaryota	TCMID*
NPO21308	Zizia aptera	Species	Apiaceae	Eukaryota	TCMID*
NPO15214	Heracleum thomsoni	Species	Apiaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
Potency	5

Activity Type	# Activity
Individual Protein	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency		31622.8	nM	PubChem BioAssay data set
NPT11	Individual Protein	Guanine nucleotide-binding protein G(s), subunit alpha	Homo sapiens	Potency		11220.2	nM	PubChem BioAssay data set

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 NPC169510 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	221
0.1-0.2	1013
0.2-0.3	2252
0.3-0.4	5157
0.4-0.5	7137
0.5-0.6	4120
0.6-0.7	4329
0.7-0.8	5760
0.8-0.85	710
0.85-0.9	141
0.9-0.95	43
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.9929	High Similarity	NPC296377
0.9786	High Similarity	NPC85624
0.9648	High Similarity	NPC471764
0.9648	High Similarity	NPC87950
0.95	High Similarity	NPC215512
0.95	High Similarity	NPC476442
0.9452	High Similarity	NPC470264
0.9362	High Similarity	NPC195357
0.9362	High Similarity	NPC152771
0.9357	High Similarity	NPC279573
0.9291	High Similarity	NPC312881
0.9286	High Similarity	NPC232246
0.9286	High Similarity	NPC294456
0.9286	High Similarity	NPC153818
0.9286	High Similarity	NPC225106
0.9286	High Similarity	NPC212124
0.9286	High Similarity	NPC281014
0.9286	High Similarity	NPC184861
0.9236	High Similarity	NPC226722
0.9236	High Similarity	NPC469701
0.9225	High Similarity	NPC287286
0.922	High Similarity	NPC151946
0.922	High Similarity	NPC211110
0.9214	High Similarity	NPC38099
0.9214	High Similarity	NPC224543
0.9214	High Similarity	NPC78746
0.9214	High Similarity	NPC26954
0.9214	High Similarity	NPC188380
0.9214	High Similarity	NPC103409
0.9149	High Similarity	NPC155963
0.9143	High Similarity	NPC472525
0.9143	High Similarity	NPC33986
0.9071	High Similarity	NPC224475
0.9071	High Similarity	NPC98179
0.9071	High Similarity	NPC326600
0.9071	High Similarity	NPC50896
0.9071	High Similarity	NPC62366
0.9071	High Similarity	NPC204353
0.9071	High Similarity	NPC180716
0.9071	High Similarity	NPC253574
0.9071	High Similarity	NPC213173
0.9034	High Similarity	NPC471824
0.9	High Similarity	NPC207002
0.9	High Similarity	NPC296624
0.9	High Similarity	NPC167111
0.9	High Similarity	NPC471910
0.9	High Similarity	NPC31849
0.9	High Similarity	NPC133956
0.9	High Similarity	NPC318400
0.898	High Similarity	NPC469700
0.8936	High Similarity	NPC55149
0.8936	High Similarity	NPC164269
0.8936	High Similarity	NPC74655
0.8936	High Similarity	NPC18804
0.8936	High Similarity	NPC100986
0.8936	High Similarity	NPC260265
0.8936	High Similarity	NPC307412
0.8936	High Similarity	NPC47163
0.8936	High Similarity	NPC84894
0.8936	High Similarity	NPC127888
0.8936	High Similarity	NPC166672
0.8936	High Similarity	NPC198381
0.8936	High Similarity	NPC195343
0.8936	High Similarity	NPC267412
0.8936	High Similarity	NPC319859
0.8936	High Similarity	NPC287182
0.8933	High Similarity	NPC169404
0.8933	High Similarity	NPC176186
0.8933	High Similarity	NPC53587
0.8929	High Similarity	NPC14248
0.8919	High Similarity	NPC96294
0.8919	High Similarity	NPC93924
0.8912	High Similarity	NPC74320
0.8912	High Similarity	NPC107120
0.8874	High Similarity	NPC469699
0.8874	High Similarity	NPC150442
0.8873	High Similarity	NPC472424
0.8873	High Similarity	NPC281241
0.8873	High Similarity	NPC86892
0.8873	High Similarity	NPC471909
0.8873	High Similarity	NPC471625
0.8867	High Similarity	NPC213197
0.8865	High Similarity	NPC7526
0.8865	High Similarity	NPC222036
0.8865	High Similarity	NPC469449
0.8865	High Similarity	NPC163557
0.8857	High Similarity	NPC29734
0.8851	High Similarity	NPC52740
0.8851	High Similarity	NPC41844
0.8811	High Similarity	NPC149320
0.8811	High Similarity	NPC128529
0.8811	High Similarity	NPC283019
0.8811	High Similarity	NPC476455
0.8811	High Similarity	NPC177281
0.8811	High Similarity	NPC166180
0.8811	High Similarity	NPC471630
0.8811	High Similarity	NPC55615
0.8811	High Similarity	NPC160727
0.8808	High Similarity	NPC302610
0.8808	High Similarity	NPC215060
0.8808	High Similarity	NPC476352
0.88	High Similarity	NPC107197
0.88	High Similarity	NPC114740
0.8794	High Similarity	NPC194277
0.8786	High Similarity	NPC113098
0.8786	High Similarity	NPC474491
0.8767	High Similarity	NPC472353
0.8741	High Similarity	NPC185778
0.8733	High Similarity	NPC313334
0.8733	High Similarity	NPC206264
0.8733	High Similarity	NPC212670
0.8723	High Similarity	NPC267336
0.8723	High Similarity	NPC272650
0.8716	High Similarity	NPC476450
0.8714	High Similarity	NPC295970
0.871	High Similarity	NPC173726
0.871	High Similarity	NPC470607
0.871	High Similarity	NPC241600
0.8701	High Similarity	NPC17521
0.8699	High Similarity	NPC108674
0.8699	High Similarity	NPC5155
0.8681	High Similarity	NPC283331
0.8675	High Similarity	NPC88886
0.8675	High Similarity	NPC103116
0.8675	High Similarity	NPC100818
0.8675	High Similarity	NPC104172
0.8649	High Similarity	NPC471763
0.8645	High Similarity	NPC470606
0.8643	High Similarity	NPC185066
0.8643	High Similarity	NPC146540
0.8639	High Similarity	NPC128337
0.8639	High Similarity	NPC139976
0.8639	High Similarity	NPC49542
0.8639	High Similarity	NPC230718
0.8639	High Similarity	NPC145319
0.8639	High Similarity	NPC84207
0.8639	High Similarity	NPC5253
0.8621	High Similarity	NPC87777
0.8621	High Similarity	NPC124149
0.8621	High Similarity	NPC262328
0.8611	High Similarity	NPC469675
0.8609	High Similarity	NPC106138
0.8601	High Similarity	NPC205797
0.8601	High Similarity	NPC1220
0.8601	High Similarity	NPC215037
0.8601	High Similarity	NPC291551
0.8601	High Similarity	NPC141822
0.8601	High Similarity	NPC241165
0.8601	High Similarity	NPC469965
0.8601	High Similarity	NPC142563
0.8591	High Similarity	NPC106126
0.8591	High Similarity	NPC108994
0.8582	High Similarity	NPC168710
0.8581	High Similarity	NPC116922
0.8571	High Similarity	NPC210192
0.8571	High Similarity	NPC224774
0.8571	High Similarity	NPC258567
0.8571	High Similarity	NPC121740
0.8571	High Similarity	NPC473993
0.8562	High Similarity	NPC278600
0.8562	High Similarity	NPC144512
0.8562	High Similarity	NPC37428
0.8562	High Similarity	NPC137262
0.8562	High Similarity	NPC35501
0.8562	High Similarity	NPC47040
0.8552	High Similarity	NPC262585
0.8552	High Similarity	NPC20829
0.8552	High Similarity	NPC18189
0.8543	High Similarity	NPC187398
0.8543	High Similarity	NPC476348
0.8543	High Similarity	NPC270751
0.8542	High Similarity	NPC124085
0.8542	High Similarity	NPC131950
0.8542	High Similarity	NPC117048
0.8533	High Similarity	NPC205361
0.8533	High Similarity	NPC199928
0.8528	High Similarity	NPC314213
0.8523	High Similarity	NPC476457
0.8523	High Similarity	NPC177597
0.8523	High Similarity	NPC297342
0.8523	High Similarity	NPC292443
0.8523	High Similarity	NPC225445
0.8521	High Similarity	NPC80170
0.8516	High Similarity	NPC470605
0.8516	High Similarity	NPC470603
0.8516	High Similarity	NPC470604
0.8511	High Similarity	NPC469453
0.85	High Similarity	NPC188327
0.85	High Similarity	NPC471826
0.85	High Similarity	NPC234109
0.8493	Intermediate Similarity	NPC471068
0.8493	Intermediate Similarity	NPC471069
0.8483	Intermediate Similarity	NPC79957
0.8477	Intermediate Similarity	NPC476347
0.8477	Intermediate Similarity	NPC15577
0.8476	Intermediate Similarity	NPC325176
0.8476	Intermediate Similarity	NPC315913
0.8472	Intermediate Similarity	NPC85435
0.8471	Intermediate Similarity	NPC478269
0.8471	Intermediate Similarity	NPC43761

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC169510 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	223
0.1-0.2	774
0.2-0.3	1608
0.3-0.4	2653
0.4-0.5	2072
0.5-0.6	1120
0.6-0.7	543
0.7-0.8	158
0.8-0.85	7
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8733	High Similarity	NPD1653	Approved
0.8601	High Similarity	NPD5124	Phase 1
0.8601	High Similarity	NPD5123	Clinical (unspecified phase)
0.8322	Intermediate Similarity	NPD1652	Phase 2
0.8291	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8242	Intermediate Similarity	NPD6559	Discontinued
0.8143	Intermediate Similarity	NPD1091	Approved
0.8061	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8014	Intermediate Similarity	NPD422	Phase 1
0.8	Intermediate Similarity	NPD3818	Discontinued
0.795	Intermediate Similarity	NPD7075	Discontinued
0.7925	Intermediate Similarity	NPD6801	Discontinued
0.7911	Intermediate Similarity	NPD4380	Phase 2
0.7875	Intermediate Similarity	NPD8455	Phase 2
0.7875	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD7266	Discontinued
0.7812	Intermediate Similarity	NPD37	Approved
0.7806	Intermediate Similarity	NPD5058	Phase 3
0.7785	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD1613	Approved
0.7778	Intermediate Similarity	NPD4967	Phase 2
0.7778	Intermediate Similarity	NPD2424	Discontinued
0.7778	Intermediate Similarity	NPD4966	Approved
0.7778	Intermediate Similarity	NPD4965	Approved
0.777	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7738	Intermediate Similarity	NPD7054	Approved
0.7697	Intermediate Similarity	NPD7199	Phase 2
0.7692	Intermediate Similarity	NPD7472	Approved
0.7692	Intermediate Similarity	NPD7074	Phase 3
0.7683	Intermediate Similarity	NPD6234	Discontinued
0.7679	Intermediate Similarity	NPD7228	Approved
0.7669	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7661	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD6797	Phase 2
0.764	Intermediate Similarity	NPD7411	Suspended
0.7635	Intermediate Similarity	NPD4908	Phase 1
0.7633	Intermediate Similarity	NPD5844	Phase 1
0.7632	Intermediate Similarity	NPD7097	Phase 1
0.761	Intermediate Similarity	NPD5403	Approved
0.7602	Intermediate Similarity	NPD7251	Discontinued
0.7564	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD7808	Phase 3
0.7546	Intermediate Similarity	NPD7819	Suspended
0.7546	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD1610	Phase 2
0.75	Intermediate Similarity	NPD5402	Approved
0.75	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6674	Discontinued
0.7484	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD5401	Approved
0.7483	Intermediate Similarity	NPD1548	Phase 1
0.7468	Intermediate Similarity	NPD7033	Discontinued
0.7467	Intermediate Similarity	NPD3027	Phase 3
0.7459	Intermediate Similarity	NPD7583	Approved
0.7452	Intermediate Similarity	NPD4628	Phase 3
0.7452	Intermediate Similarity	NPD3750	Approved
0.7452	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.745	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD4060	Phase 1
0.7423	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD6799	Approved
0.7419	Intermediate Similarity	NPD7585	Approved
0.7417	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7399	Intermediate Similarity	NPD7240	Approved
0.7394	Intermediate Similarity	NPD3817	Phase 2
0.7391	Intermediate Similarity	NPD920	Approved
0.7391	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD1934	Approved
0.7375	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD6002	Phase 3
0.7372	Intermediate Similarity	NPD6005	Phase 3
0.7372	Intermediate Similarity	NPD6004	Phase 3
0.7372	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD8651	Approved
0.7355	Intermediate Similarity	NPD5588	Approved
0.7351	Intermediate Similarity	NPD4625	Phase 3
0.7349	Intermediate Similarity	NPD7768	Phase 2
0.7325	Intermediate Similarity	NPD1549	Phase 2
0.7318	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD2797	Approved
0.7314	Intermediate Similarity	NPD8312	Approved
0.7314	Intermediate Similarity	NPD8313	Approved
0.7312	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD2796	Approved
0.7303	Intermediate Similarity	NPD6798	Discontinued
0.7297	Intermediate Similarity	NPD4749	Approved
0.729	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD4536	Approved
0.729	Intermediate Similarity	NPD4538	Approved
0.7289	Intermediate Similarity	NPD2415	Discontinued
0.7289	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD1243	Approved
0.7273	Intermediate Similarity	NPD4340	Discontinued
0.7273	Intermediate Similarity	NPD6355	Discontinued
0.7267	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD5762	Approved
0.7261	Intermediate Similarity	NPD5763	Approved
0.7257	Intermediate Similarity	NPD7549	Discontinued
0.7256	Intermediate Similarity	NPD6599	Discontinued
0.7251	Intermediate Similarity	NPD6166	Phase 2
0.7251	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD3225	Approved
0.7244	Intermediate Similarity	NPD3748	Approved
0.7241	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD5494	Approved
0.7219	Intermediate Similarity	NPD2861	Phase 2
0.7211	Intermediate Similarity	NPD3496	Discontinued
0.7202	Intermediate Similarity	NPD3749	Approved
0.72	Intermediate Similarity	NPD7685	Pre-registration
0.719	Intermediate Similarity	NPD1296	Phase 2
0.719	Intermediate Similarity	NPD3268	Approved
0.7183	Intermediate Similarity	NPD7843	Approved
0.7181	Intermediate Similarity	NPD7584	Approved
0.7168	Intermediate Similarity	NPD3751	Discontinued
0.716	Intermediate Similarity	NPD919	Approved
0.716	Intermediate Similarity	NPD2533	Approved
0.716	Intermediate Similarity	NPD2532	Approved
0.716	Intermediate Similarity	NPD2534	Approved
0.7153	Intermediate Similarity	NPD7157	Approved
0.7151	Intermediate Similarity	NPD6843	Phase 3
0.7151	Intermediate Similarity	NPD6842	Approved
0.7151	Intermediate Similarity	NPD6841	Approved
0.7143	Intermediate Similarity	NPD3882	Suspended
0.7143	Intermediate Similarity	NPD6233	Phase 2
0.7143	Intermediate Similarity	NPD2684	Approved
0.7143	Intermediate Similarity	NPD4626	Approved
0.7143	Intermediate Similarity	NPD5126	Approved
0.7143	Intermediate Similarity	NPD5125	Phase 3
0.7134	Intermediate Similarity	NPD5960	Phase 3
0.7134	Intermediate Similarity	NPD1510	Phase 2
0.7134	Intermediate Similarity	NPD4308	Phase 3
0.7126	Intermediate Similarity	NPD2801	Approved
0.7126	Intermediate Similarity	NPD1465	Phase 2
0.7117	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD4140	Approved
0.7091	Intermediate Similarity	NPD7458	Discontinued
0.7089	Intermediate Similarity	NPD2935	Discontinued
0.7089	Intermediate Similarity	NPD1551	Phase 2
0.7076	Intermediate Similarity	NPD8127	Discontinued
0.7075	Intermediate Similarity	NPD5691	Approved
0.7071	Intermediate Similarity	NPD1358	Approved
0.7071	Intermediate Similarity	NPD290	Approved
0.707	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD4433	Discontinued
0.7063	Intermediate Similarity	NPD5535	Approved
0.7055	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD3705	Approved
0.7037	Intermediate Similarity	NPD6666	Approved
0.7037	Intermediate Similarity	NPD6667	Approved
0.7035	Intermediate Similarity	NPD7229	Phase 3
0.7035	Intermediate Similarity	NPD6232	Discontinued
0.7035	Intermediate Similarity	NPD3787	Discontinued
0.7019	Intermediate Similarity	NPD7982	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD7095	Approved
0.7006	Intermediate Similarity	NPD6653	Approved
0.7	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD7213	Phase 3
0.6994	Remote Similarity	NPD1511	Approved
0.6994	Remote Similarity	NPD7212	Phase 2
0.6988	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD8158	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD6959	Discontinued
0.6975	Remote Similarity	NPD6190	Approved
0.6968	Remote Similarity	NPD2313	Discontinued
0.6959	Remote Similarity	NPD1357	Approved
0.6957	Remote Similarity	NPD2800	Approved
0.6951	Remote Similarity	NPD7447	Phase 1
0.6948	Remote Similarity	NPD6832	Phase 2
0.6943	Remote Similarity	NPD1933	Approved
0.6943	Remote Similarity	NPD7783	Phase 2
0.6943	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6931	Remote Similarity	NPD7435	Discontinued
0.6929	Remote Similarity	NPD9697	Approved
0.6928	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD6671	Approved
0.6918	Remote Similarity	NPD2799	Discontinued
0.6914	Remote Similarity	NPD7473	Discontinued
0.6909	Remote Similarity	NPD1512	Approved
0.6906	Remote Similarity	NPD8434	Phase 2
0.6898	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD9717	Approved
0.6886	Remote Similarity	NPD3226	Approved
0.6882	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD1240	Approved
0.6879	Remote Similarity	NPD3134	Approved
0.6879	Remote Similarity	NPD4307	Phase 2
0.6875	Remote Similarity	NPD6100	Approved
0.6875	Remote Similarity	NPD969	Suspended

Structure

CID169510 OpenBabel06191715542D 30 33 0 0 1 0 0 0 0 0999 V2000 1.0000 2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 -1.7167 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 3.5685 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3005 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4945 0.7615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5685 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 3 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 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1665 -0.2167 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 3.1637 1.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 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 1.0933 -0.0475 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 4.4345 -0.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 8 17 2 0 0 0 0 9 12 2 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 22 2 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 6 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 19 1 0 0 0 0 16 26 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 6 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 19 30 1 0 0 0 0 20 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	15945058
ChEMBL	CHEMBL1335374
ZINC

Physicochemical Properties

Molecular Weight:	424.14
ALogP:	-2.0583
MLogP:	2.56
XLogP:	-0.045
# Rotatable Bonds:	11
Polar Surface Area:	155.14
# H-Bond Aceptor:	8
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	30

Download Data

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