NPASS Natural Product

Natural Product: NPC472622

Natural Product ID:	NPC472622
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C25H32O6
Standard InCHIKey:	FWXJBWSYMUZVRM-GIOGGLKRSA-N
Standard InCHI:	InChI=1S/C25H32O6/c1-12-8-14-13-9-18-24(4)7-6-19(27)23(2,3)17(24)11-20(28)25(18,5)31-16(13)10-15(26)21(14)22(29)30-12/h10,12,17-18,20,26,28H,6-9,11H2,1-5H3/t12-,17+,18+,20+,24+,25-/m1/s1
Canonical SMILES:	C[C@H]1OC(=O)c2c(C1)c1C[C@@H]3[C@](Oc1cc2O)(C)[C@@H](O)C[C@@H]1[C@]3(C)CCC(=O)C1(C)C
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
NPO32870	penicillium funiculosum gwt2-24	Species	Aspergillaceae	Eukaryota				PMID[26046820]
NPO33271	penicillium verruculosum	Species	Aspergillaceae	Eukaryota		Indonesia		PMID[26115570]

Biological Activity

Activity Type	# Activity
IC50	6
MIC	2

Activity Type	# Activity
Cell Line	4
Individual Protein	1
Organism	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	50000	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	IC50	>	50000	nM	PubChem BioAssay data set
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	600	ug/ml	9322367
NPT1453	Organism	Influenza A virus (A/PR/8/34(H1N1))	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	IC50	>	200000	nM	18314958
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	600	ug/ml	18610999
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	14900	nM	19928832
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	50000	nM	19586689
NPT81	Cell Line	A549	Homo sapiens	IC50	>	50000	nM	20028108

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 NPC472622 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	292
0.1-0.2	1170
0.2-0.3	2202
0.3-0.4	4211
0.4-0.5	6832
0.5-0.6	4945
0.6-0.7	3542
0.7-0.8	4993
0.8-0.85	2227
0.85-0.9	464
0.9-0.95	7
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9936	High Similarity	NPC472621
0.9688	High Similarity	NPC472619
0.9571	High Similarity	NPC294149
0.9568	High Similarity	NPC472620
0.943	High Similarity	NPC472617
0.9375	High Similarity	NPC473022
0.925	High Similarity	NPC472618
0.9187	High Similarity	NPC470339
0.913	High Similarity	NPC472055
0.9085	High Similarity	NPC125465
0.9006	High Similarity	NPC272196
0.8976	High Similarity	NPC102810
0.897	High Similarity	NPC469394
0.8944	High Similarity	NPC4547
0.8944	High Similarity	NPC164427
0.8938	High Similarity	NPC472799
0.8935	High Similarity	NPC324220
0.8935	High Similarity	NPC312630
0.8931	High Similarity	NPC473131
0.8931	High Similarity	NPC470675
0.8922	High Similarity	NPC298778
0.8922	High Similarity	NPC251144
0.8922	High Similarity	NPC241387
0.8916	High Similarity	NPC474024
0.8909	High Similarity	NPC293319
0.8889	High Similarity	NPC475161
0.8889	High Similarity	NPC477860
0.8889	High Similarity	NPC208069
0.8876	High Similarity	NPC474345
0.8876	High Similarity	NPC63105
0.8875	High Similarity	NPC113608
0.8875	High Similarity	NPC167903
0.8875	High Similarity	NPC470338
0.8875	High Similarity	NPC268992
0.8875	High Similarity	NPC470337
0.8875	High Similarity	NPC51824
0.8854	High Similarity	NPC473132
0.8854	High Similarity	NPC473135
0.8854	High Similarity	NPC470676
0.8848	High Similarity	NPC476295
0.8848	High Similarity	NPC12461
0.8844	High Similarity	NPC475352
0.8844	High Similarity	NPC229817
0.8844	High Similarity	NPC475220
0.8844	High Similarity	NPC221140
0.8844	High Similarity	NPC473686
0.8841	High Similarity	NPC97812
0.8837	High Similarity	NPC475662
0.8837	High Similarity	NPC473717
0.8837	High Similarity	NPC473631
0.8837	High Similarity	NPC293227
0.8834	High Similarity	NPC239118
0.8834	High Similarity	NPC473990
0.8834	High Similarity	NPC4950
0.8824	High Similarity	NPC46958
0.8817	High Similarity	NPC213052
0.8812	High Similarity	NPC474021
0.8812	High Similarity	NPC474023
0.8812	High Similarity	NPC478148
0.881	High Similarity	NPC241874
0.8802	High Similarity	NPC117854
0.8802	High Similarity	NPC218226
0.8802	High Similarity	NPC6588
0.8802	High Similarity	NPC225419
0.8802	High Similarity	NPC477154
0.879	High Similarity	NPC470673
0.879	High Similarity	NPC117716
0.879	High Similarity	NPC470674
0.8788	High Similarity	NPC15374
0.8788	High Similarity	NPC206605
0.8788	High Similarity	NPC211107
0.8788	High Similarity	NPC473961
0.878	High Similarity	NPC321399
0.878	High Similarity	NPC470810
0.878	High Similarity	NPC174953
0.8773	High Similarity	NPC158542
0.8765	High Similarity	NPC68381
0.8765	High Similarity	NPC175192
0.8765	High Similarity	NPC68727
0.8765	High Similarity	NPC477958
0.8758	High Similarity	NPC180944
0.8758	High Similarity	NPC87708
0.8758	High Similarity	NPC475790
0.8758	High Similarity	NPC256141
0.8757	High Similarity	NPC118128
0.8757	High Similarity	NPC4200
0.875	High Similarity	NPC150928
0.875	High Similarity	NPC207574
0.875	High Similarity	NPC291795
0.875	High Similarity	NPC300307
0.875	High Similarity	NPC297195
0.8743	High Similarity	NPC272502
0.8743	High Similarity	NPC43319
0.8743	High Similarity	NPC178173
0.8743	High Similarity	NPC472452
0.8743	High Similarity	NPC13481
0.8743	High Similarity	NPC207575
0.8735	High Similarity	NPC186686
0.8735	High Similarity	NPC474240
0.8734	High Similarity	NPC473023
0.8727	High Similarity	NPC117985
0.8727	High Similarity	NPC471212
0.8727	High Similarity	NPC18380
0.8727	High Similarity	NPC3629
0.8727	High Similarity	NPC137232
0.8727	High Similarity	NPC471211
0.8727	High Similarity	NPC472906
0.8727	High Similarity	NPC472632
0.8727	High Similarity	NPC471210
0.8721	High Similarity	NPC473785
0.8721	High Similarity	NPC245059
0.8721	High Similarity	NPC84494
0.872	High Similarity	NPC210459
0.872	High Similarity	NPC474373
0.872	High Similarity	NPC85121
0.872	High Similarity	NPC195167
0.8713	High Similarity	NPC475246
0.8713	High Similarity	NPC469345
0.8713	High Similarity	NPC478050
0.8712	High Similarity	NPC477674
0.8712	High Similarity	NPC78492
0.8712	High Similarity	NPC472050
0.8712	High Similarity	NPC208152
0.8706	High Similarity	NPC469393
0.8704	High Similarity	NPC192189
0.8698	High Similarity	NPC477670
0.8698	High Similarity	NPC315306
0.8698	High Similarity	NPC193698
0.8698	High Similarity	NPC313717
0.8696	High Similarity	NPC72958
0.8696	High Similarity	NPC204561
0.8696	High Similarity	NPC209142
0.8696	High Similarity	NPC305965
0.8696	High Similarity	NPC317715
0.8696	High Similarity	NPC312549
0.8696	High Similarity	NPC148945
0.8696	High Similarity	NPC471677
0.8696	High Similarity	NPC232645
0.8696	High Similarity	NPC309512
0.8696	High Similarity	NPC149526
0.8696	High Similarity	NPC474417
0.8696	High Similarity	NPC316960
0.8696	High Similarity	NPC78835
0.869	High Similarity	NPC476306
0.869	High Similarity	NPC249977
0.8688	High Similarity	NPC270160
0.8688	High Similarity	NPC237440
0.8688	High Similarity	NPC473016
0.8688	High Similarity	NPC472628
0.8683	High Similarity	NPC475979
0.8683	High Similarity	NPC475888
0.8679	High Similarity	NPC473133
0.8679	High Similarity	NPC91902
0.8679	High Similarity	NPC47388
0.8679	High Similarity	NPC470670
0.8675	High Similarity	NPC474033
0.8675	High Similarity	NPC474034
0.8675	High Similarity	NPC201800
0.8675	High Similarity	NPC472402
0.8675	High Similarity	NPC52204
0.8675	High Similarity	NPC472964
0.8671	High Similarity	NPC164047
0.8671	High Similarity	NPC470448
0.8671	High Similarity	NPC470452
0.8671	High Similarity	NPC470453
0.8667	High Similarity	NPC299436
0.8667	High Similarity	NPC155302
0.8667	High Similarity	NPC471976
0.8667	High Similarity	NPC36217
0.8667	High Similarity	NPC161947
0.8667	High Similarity	NPC292863
0.8667	High Similarity	NPC476280
0.8667	High Similarity	NPC184326
0.8667	High Similarity	NPC472630
0.8667	High Similarity	NPC297212
0.8667	High Similarity	NPC475784
0.8667	High Similarity	NPC472631
0.8663	High Similarity	NPC477683
0.8663	High Similarity	NPC477682
0.8663	High Similarity	NPC470334
0.8659	High Similarity	NPC246466
0.8659	High Similarity	NPC471209
0.8655	High Similarity	NPC232412
0.8655	High Similarity	NPC3718
0.8655	High Similarity	NPC86809
0.8655	High Similarity	NPC98667
0.865	High Similarity	NPC477671
0.865	High Similarity	NPC477687
0.8647	High Similarity	NPC111536
0.8647	High Similarity	NPC5029
0.8647	High Similarity	NPC212038
0.8647	High Similarity	NPC271385
0.8647	High Similarity	NPC76128
0.8647	High Similarity	NPC30432
0.8647	High Similarity	NPC81332
0.8647	High Similarity	NPC262580
0.8647	High Similarity	NPC271848
0.8647	High Similarity	NPC289396
0.8642	High Similarity	NPC273483
0.8642	High Similarity	NPC217447

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472622 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	306
0.1-0.2	899
0.2-0.3	1755
0.3-0.4	2477
0.4-0.5	1960
0.5-0.6	1096
0.6-0.7	469
0.7-0.8	155
0.8-0.85	41
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8727	High Similarity	NPD6959	Discontinued
0.8589	High Similarity	NPD7819	Suspended
0.8545	High Similarity	NPD7075	Discontinued
0.8476	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8476	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8462	Intermediate Similarity	NPD6166	Phase 2
0.8462	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8462	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8424	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8421	Intermediate Similarity	NPD5844	Phase 1
0.8412	Intermediate Similarity	NPD7473	Discontinued
0.8372	Intermediate Similarity	NPD7074	Phase 3
0.8314	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8314	Intermediate Similarity	NPD7054	Approved
0.8303	Intermediate Similarity	NPD1934	Approved
0.8303	Intermediate Similarity	NPD6801	Discontinued
0.8293	Intermediate Similarity	NPD4380	Phase 2
0.8266	Intermediate Similarity	NPD7472	Approved
0.8263	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8242	Intermediate Similarity	NPD7411	Suspended
0.8235	Intermediate Similarity	NPD6232	Discontinued
0.8182	Intermediate Similarity	NPD8313	Approved
0.8182	Intermediate Similarity	NPD6599	Discontinued
0.8182	Intermediate Similarity	NPD8312	Approved
0.8176	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8171	Intermediate Similarity	NPD7251	Discontinued
0.8167	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.814	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD7808	Phase 3
0.8118	Intermediate Similarity	NPD5494	Approved
0.8114	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8114	Intermediate Similarity	NPD6797	Phase 2
0.8107	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8098	Intermediate Similarity	NPD2534	Approved
0.8098	Intermediate Similarity	NPD2533	Approved
0.8098	Intermediate Similarity	NPD2532	Approved
0.8075	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.805	Intermediate Similarity	NPD6100	Approved
0.805	Intermediate Similarity	NPD6099	Approved
0.8047	Intermediate Similarity	NPD7768	Phase 2
0.8036	Intermediate Similarity	NPD1465	Phase 2
0.8	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD3749	Approved
0.8	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD3817	Phase 2
0.7966	Intermediate Similarity	NPD6559	Discontinued
0.7963	Intermediate Similarity	NPD4628	Phase 3
0.795	Intermediate Similarity	NPD1549	Phase 2
0.7944	Intermediate Similarity	NPD8150	Discontinued
0.7943	Intermediate Similarity	NPD7228	Approved
0.7929	Intermediate Similarity	NPD2801	Approved
0.7927	Intermediate Similarity	NPD6799	Approved
0.7921	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7906	Intermediate Similarity	NPD8151	Discontinued
0.7879	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7853	Intermediate Similarity	NPD3750	Approved
0.7841	Intermediate Similarity	NPD3818	Discontinued
0.7836	Intermediate Similarity	NPD3882	Suspended
0.7818	Intermediate Similarity	NPD1511	Approved
0.7798	Intermediate Similarity	NPD7458	Discontinued
0.7798	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD2800	Approved
0.7784	Intermediate Similarity	NPD5403	Approved
0.7778	Intermediate Similarity	NPD5402	Approved
0.776	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD6651	Approved
0.7747	Intermediate Similarity	NPD8434	Phase 2
0.774	Intermediate Similarity	NPD3751	Discontinued
0.7737	Intermediate Similarity	NPD7435	Discontinued
0.7732	Intermediate Similarity	NPD7783	Phase 2
0.7732	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD1512	Approved
0.7716	Intermediate Similarity	NPD2796	Approved
0.7714	Intermediate Similarity	NPD3787	Discontinued
0.7692	Intermediate Similarity	NPD3226	Approved
0.7683	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7665	Intermediate Similarity	NPD5401	Approved
0.7661	Intermediate Similarity	NPD37	Approved
0.7657	Intermediate Similarity	NPD7199	Phase 2
0.7654	Intermediate Similarity	NPD1510	Phase 2
0.7644	Intermediate Similarity	NPD6234	Discontinued
0.763	Intermediate Similarity	NPD4967	Phase 2
0.763	Intermediate Similarity	NPD4965	Approved
0.763	Intermediate Similarity	NPD4966	Approved
0.7619	Intermediate Similarity	NPD6273	Approved
0.7614	Intermediate Similarity	NPD5710	Approved
0.7614	Intermediate Similarity	NPD5711	Approved
0.7605	Intermediate Similarity	NPD7390	Discontinued
0.7596	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7579	Intermediate Similarity	NPD6779	Approved
0.7579	Intermediate Similarity	NPD6781	Approved
0.7579	Intermediate Similarity	NPD6778	Approved
0.7579	Intermediate Similarity	NPD6782	Approved
0.7579	Intermediate Similarity	NPD6777	Approved
0.7579	Intermediate Similarity	NPD6780	Approved
0.7579	Intermediate Similarity	NPD6776	Approved
0.7569	Intermediate Similarity	NPD7240	Approved
0.7561	Intermediate Similarity	NPD2346	Discontinued
0.7552	Intermediate Similarity	NPD7696	Phase 3
0.7552	Intermediate Similarity	NPD7697	Approved
0.7552	Intermediate Similarity	NPD7698	Approved
0.7546	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD3748	Approved
0.7531	Intermediate Similarity	NPD1607	Approved
0.753	Intermediate Similarity	NPD7003	Approved
0.7516	Intermediate Similarity	NPD1240	Approved
0.7514	Intermediate Similarity	NPD8455	Phase 2
0.7513	Intermediate Similarity	NPD8320	Phase 1
0.7513	Intermediate Similarity	NPD8319	Approved
0.7513	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1551	Phase 2
0.75	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7874	Approved
0.75	Intermediate Similarity	NPD2935	Discontinued
0.7487	Intermediate Similarity	NPD7701	Phase 2
0.7472	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7469	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7469	Intermediate Similarity	NPD5124	Phase 1
0.7458	Intermediate Similarity	NPD8127	Discontinued
0.7443	Intermediate Similarity	NPD919	Approved
0.7439	Intermediate Similarity	NPD2799	Discontinued
0.7425	Intermediate Similarity	NPD8166	Discontinued
0.7423	Intermediate Similarity	NPD7871	Phase 2
0.7423	Intermediate Similarity	NPD7870	Phase 2
0.7416	Intermediate Similarity	NPD7229	Phase 3
0.7409	Intermediate Similarity	NPD6823	Phase 2
0.7403	Intermediate Similarity	NPD7286	Phase 2
0.7391	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7382	Intermediate Similarity	NPD7700	Phase 2
0.7382	Intermediate Similarity	NPD7699	Phase 2
0.7374	Intermediate Similarity	NPD7801	Approved
0.7368	Intermediate Similarity	NPD920	Approved
0.7365	Intermediate Similarity	NPD1243	Approved
0.7337	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7322	Intermediate Similarity	NPD5953	Discontinued
0.7321	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7316	Intermediate Similarity	NPD6534	Approved
0.7316	Intermediate Similarity	NPD6535	Approved
0.7314	Intermediate Similarity	NPD5761	Phase 2
0.7314	Intermediate Similarity	NPD5760	Phase 2
0.7306	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD4060	Phase 1
0.7289	Intermediate Similarity	NPD5408	Approved
0.7289	Intermediate Similarity	NPD5404	Approved
0.7289	Intermediate Similarity	NPD5405	Approved
0.7289	Intermediate Similarity	NPD5406	Approved
0.7267	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD4908	Phase 1
0.7262	Intermediate Similarity	NPD6674	Discontinued
0.7256	Intermediate Similarity	NPD230	Phase 1
0.7235	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD7033	Discontinued
0.7225	Intermediate Similarity	NPD4363	Phase 3
0.7225	Intermediate Similarity	NPD4360	Phase 2
0.7222	Intermediate Similarity	NPD4625	Phase 3
0.72	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD1613	Approved
0.7195	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD7685	Pre-registration
0.7172	Intermediate Similarity	NPD7584	Approved
0.7165	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7165	Intermediate Similarity	NPD8285	Discontinued
0.7158	Intermediate Similarity	NPD7177	Discontinued
0.7152	Intermediate Similarity	NPD6355	Discontinued
0.7151	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5762	Approved
0.7143	Intermediate Similarity	NPD5763	Approved
0.7136	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD8032	Phase 2
0.7117	Intermediate Similarity	NPD7095	Approved
0.7107	Intermediate Similarity	NPD7497	Discontinued
0.7105	Intermediate Similarity	NPD4287	Approved
0.7093	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD4140	Approved
0.7091	Intermediate Similarity	NPD943	Approved
0.7088	Intermediate Similarity	NPD3926	Phase 2
0.7076	Intermediate Similarity	NPD6190	Approved
0.7073	Intermediate Similarity	NPD6798	Discontinued
0.7073	Intermediate Similarity	NPD2313	Discontinued
0.7073	Intermediate Similarity	NPD3268	Approved
0.7073	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7072	Intermediate Similarity	NPD1247	Approved
0.7066	Intermediate Similarity	NPD7097	Phase 1
0.7063	Intermediate Similarity	NPD4749	Approved
0.7055	Intermediate Similarity	NPD6832	Phase 2
0.7048	Intermediate Similarity	NPD447	Suspended
0.7037	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD1653	Approved
0.702	Intermediate Similarity	NPD7680	Approved
0.7018	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD4110	Phase 3
0.701	Intermediate Similarity	NPD7930	Approved
0.7	Intermediate Similarity	NPD1608	Approved
0.6995	Remote Similarity	NPD6213	Phase 3

Structure

NPC472622 OpenBabel07101718292D 31 35 0 0 1 0 0 0 0 0999 V2000 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 2 23 1 0 0 0 0 3 23 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 1 1 1 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 21 1 0 0 0 0 15 21 2 0 0 0 0 15 26 1 0 0 0 0 16 31 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 1 0 0 0 18 24 1 6 0 0 0 18 25 1 0 0 0 0 19 23 1 0 0 0 0 19 27 2 0 0 0 0 20 25 1 1 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 24 4 1 1 0 0 0 25 5 1 6 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3581318
ZINC

Physicochemical Properties

Molecular Weight:	428.22
ALogP:	0.4331
MLogP:	3.55
XLogP:	3.144
# Rotatable Bonds:	7
Polar Surface Area:	93.06
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	31

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