NPASS Natural Product

Natural Product: NPC469732

Natural Product ID:	NPC469732
Common Name:	Alpneumine A
IUPAC Name:
Synonyms:
Molecular Formula:	C20H22N2O5
Standard InCHIKey:	IHIQBVVJOJVAEQ-WUYNXKEOSA-N
Standard InCHI:	InChI=1S/C20H22N2O5/c1-10(23)12-9-22(26)7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)27-2)11(12)8-15(20)22/h3-5,11-12,15,21,24H,6-9H2,1-2H3/t11-,12-,15-,20+,22?/m1/s1
Canonical SMILES:	COC(=O)C1=C2Nc3c([C@]42[C@H]2C[C@@H]1[C@H](CN2(=O)CC4)C(=O)C)cccc3O
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
NPO25579	Alstonia pneumatophora	Species	Apocynaceae	Eukaryota				PMID[20576577]

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	>	100000	nM	18183025

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 NPC469732 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	234
0.1-0.2	1034
0.2-0.3	4007
0.3-0.4	8495
0.4-0.5	12471
0.5-0.6	4042
0.6-0.7	534
0.7-0.8	62
0.8-0.85	5
0.85-0.9	1
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9396	High Similarity	NPC138615
0.9396	High Similarity	NPC218733
0.9396	High Similarity	NPC132874
0.9396	High Similarity	NPC265642
0.8789	High Similarity	NPC1464
0.8367	Intermediate Similarity	NPC195787
0.8367	Intermediate Similarity	NPC246140
0.8251	Intermediate Similarity	NPC329338
0.8251	Intermediate Similarity	NPC469726
0.8115	Intermediate Similarity	NPC5630
0.7887	Intermediate Similarity	NPC203628
0.7838	Intermediate Similarity	NPC224970
0.7838	Intermediate Similarity	NPC223595
0.7838	Intermediate Similarity	NPC167724
0.7727	Intermediate Similarity	NPC303214
0.7624	Intermediate Similarity	NPC232600
0.7553	Intermediate Similarity	NPC33507
0.7514	Intermediate Similarity	NPC193410
0.7514	Intermediate Similarity	NPC36495
0.75	Intermediate Similarity	NPC269449
0.7473	Intermediate Similarity	NPC248117
0.7461	Intermediate Similarity	NPC99043
0.7461	Intermediate Similarity	NPC218594
0.7454	Intermediate Similarity	NPC477394
0.745	Intermediate Similarity	NPC470485
0.7437	Intermediate Similarity	NPC22476
0.7429	Intermediate Similarity	NPC119722
0.7427	Intermediate Similarity	NPC87714
0.7398	Intermediate Similarity	NPC97584
0.7366	Intermediate Similarity	NPC61013
0.7358	Intermediate Similarity	NPC264482
0.7358	Intermediate Similarity	NPC203202
0.735	Intermediate Similarity	NPC470483
0.734	Intermediate Similarity	NPC293458
0.7302	Intermediate Similarity	NPC475609
0.7294	Intermediate Similarity	NPC19175
0.7286	Intermediate Similarity	NPC14994
0.7282	Intermediate Similarity	NPC6974
0.7277	Intermediate Similarity	NPC189661
0.7264	Intermediate Similarity	NPC25401
0.726	Intermediate Similarity	NPC475147
0.7244	Intermediate Similarity	NPC301501
0.724	Intermediate Similarity	NPC223242
0.724	Intermediate Similarity	NPC477397
0.7235	Intermediate Similarity	NPC128476
0.7225	Intermediate Similarity	NPC469451
0.7212	Intermediate Similarity	NPC469450
0.7209	Intermediate Similarity	NPC126556
0.72	Intermediate Similarity	NPC21425
0.7183	Intermediate Similarity	NPC470482
0.7183	Intermediate Similarity	NPC470481
0.7181	Intermediate Similarity	NPC123241
0.7175	Intermediate Similarity	NPC139373
0.7172	Intermediate Similarity	NPC159963
0.7162	Intermediate Similarity	NPC329932
0.7149	Intermediate Similarity	NPC469452
0.7143	Intermediate Similarity	NPC186669
0.7136	Intermediate Similarity	NPC100863
0.713	Intermediate Similarity	NPC195636
0.7123	Intermediate Similarity	NPC475133
0.7109	Intermediate Similarity	NPC478075
0.7097	Intermediate Similarity	NPC77777
0.7083	Intermediate Similarity	NPC52059
0.7083	Intermediate Similarity	NPC470069
0.7083	Intermediate Similarity	NPC234772
0.7072	Intermediate Similarity	NPC471513
0.7064	Intermediate Similarity	NPC288110
0.7064	Intermediate Similarity	NPC222046
0.7048	Intermediate Similarity	NPC131977
0.7032	Intermediate Similarity	NPC476069
0.7005	Intermediate Similarity	NPC161804
0.7004	Intermediate Similarity	NPC291173
0.6995	Remote Similarity	NPC330683
0.6995	Remote Similarity	NPC329567
0.6985	Remote Similarity	NPC166169
0.6982	Remote Similarity	NPC115588
0.6963	Remote Similarity	NPC243673
0.6963	Remote Similarity	NPC263709
0.6963	Remote Similarity	NPC310403
0.6963	Remote Similarity	NPC97380
0.6963	Remote Similarity	NPC148468
0.6963	Remote Similarity	NPC63210
0.6959	Remote Similarity	NPC472115
0.6959	Remote Similarity	NPC472114
0.6944	Remote Similarity	NPC127996
0.6943	Remote Similarity	NPC151171
0.6942	Remote Similarity	NPC203972
0.6934	Remote Similarity	NPC470484
0.692	Remote Similarity	NPC473458
0.6911	Remote Similarity	NPC153694
0.6911	Remote Similarity	NPC211525
0.6904	Remote Similarity	NPC293255
0.6904	Remote Similarity	NPC181138
0.6904	Remote Similarity	NPC210415
0.6904	Remote Similarity	NPC21752
0.6904	Remote Similarity	NPC276993
0.6904	Remote Similarity	NPC298851
0.6891	Remote Similarity	NPC282339
0.6891	Remote Similarity	NPC99632
0.6881	Remote Similarity	NPC302235
0.6866	Remote Similarity	NPC476428
0.6853	Remote Similarity	NPC477395
0.6849	Remote Similarity	NPC469928
0.6839	Remote Similarity	NPC474058
0.6825	Remote Similarity	NPC138830
0.6806	Remote Similarity	NPC161827
0.6804	Remote Similarity	NPC472121
0.6796	Remote Similarity	NPC474059
0.6781	Remote Similarity	NPC469722
0.6774	Remote Similarity	NPC474366
0.6763	Remote Similarity	NPC28510
0.6762	Remote Similarity	NPC90967
0.6761	Remote Similarity	NPC474077
0.6756	Remote Similarity	NPC231924
0.6753	Remote Similarity	NPC225319
0.6716	Remote Similarity	NPC260075
0.6716	Remote Similarity	NPC476326
0.6715	Remote Similarity	NPC473298
0.6714	Remote Similarity	NPC170333
0.6713	Remote Similarity	NPC212123
0.671	Remote Similarity	NPC154922
0.6701	Remote Similarity	NPC279527
0.6701	Remote Similarity	NPC214960
0.6699	Remote Similarity	NPC181928
0.6698	Remote Similarity	NPC133156
0.6697	Remote Similarity	NPC330009
0.6696	Remote Similarity	NPC470480
0.6684	Remote Similarity	NPC469536
0.6684	Remote Similarity	NPC318086
0.6684	Remote Similarity	NPC241392
0.6683	Remote Similarity	NPC52262
0.6681	Remote Similarity	NPC122886
0.6667	Remote Similarity	NPC314659
0.6667	Remote Similarity	NPC67904
0.6667	Remote Similarity	NPC230313
0.6667	Remote Similarity	NPC477161
0.6651	Remote Similarity	NPC477160
0.6651	Remote Similarity	NPC204970
0.665	Remote Similarity	NPC39822
0.665	Remote Similarity	NPC87391
0.6649	Remote Similarity	NPC475763
0.6618	Remote Similarity	NPC197335
0.6616	Remote Similarity	NPC278887
0.6604	Remote Similarity	NPC316282
0.6602	Remote Similarity	NPC322621
0.6602	Remote Similarity	NPC472209
0.6601	Remote Similarity	NPC321211
0.6599	Remote Similarity	NPC313757
0.6598	Remote Similarity	NPC329982
0.6594	Remote Similarity	NPC311906
0.6588	Remote Similarity	NPC243626
0.6588	Remote Similarity	NPC34717
0.6582	Remote Similarity	NPC477393
0.658	Remote Similarity	NPC475720
0.658	Remote Similarity	NPC474192
0.6573	Remote Similarity	NPC17677
0.6571	Remote Similarity	NPC473004
0.6568	Remote Similarity	NPC113455
0.6562	Remote Similarity	NPC96321
0.6558	Remote Similarity	NPC471489
0.6553	Remote Similarity	NPC475816
0.6548	Remote Similarity	NPC257763
0.6545	Remote Similarity	NPC476651
0.6544	Remote Similarity	NPC268077
0.6537	Remote Similarity	NPC270301
0.6531	Remote Similarity	NPC301163
0.6527	Remote Similarity	NPC477396
0.6524	Remote Similarity	NPC160113
0.6524	Remote Similarity	NPC476220
0.6522	Remote Similarity	NPC469460
0.6509	Remote Similarity	NPC221687
0.6507	Remote Similarity	NPC217294
0.6504	Remote Similarity	NPC10653
0.6504	Remote Similarity	NPC318525
0.6502	Remote Similarity	NPC176113
0.6502	Remote Similarity	NPC118228
0.6502	Remote Similarity	NPC476441
0.6498	Remote Similarity	NPC207971
0.6498	Remote Similarity	NPC476098
0.6495	Remote Similarity	NPC71124
0.6495	Remote Similarity	NPC478076
0.6494	Remote Similarity	NPC470821
0.6491	Remote Similarity	NPC51388
0.6486	Remote Similarity	NPC305542
0.6486	Remote Similarity	NPC159815
0.6485	Remote Similarity	NPC120239
0.6485	Remote Similarity	NPC469734
0.6484	Remote Similarity	NPC53344
0.648	Remote Similarity	NPC113946
0.6476	Remote Similarity	NPC22689
0.6476	Remote Similarity	NPC174629
0.6476	Remote Similarity	NPC105055
0.6476	Remote Similarity	NPC473008
0.6473	Remote Similarity	NPC470002
0.6473	Remote Similarity	NPC476161
0.6473	Remote Similarity	NPC470001
0.6468	Remote Similarity	NPC472118
0.6468	Remote Similarity	NPC475847
0.6468	Remote Similarity	NPC469915
0.6468	Remote Similarity	NPC185742

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469732 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	165
0.1-0.2	528
0.2-0.3	873
0.3-0.4	1539
0.4-0.5	3245
0.5-0.6	2514
0.6-0.7	281
0.7-0.8	16
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7429	Intermediate Similarity	NPD4494	Approved
0.7429	Intermediate Similarity	NPD4492	Approved
0.7356	Intermediate Similarity	NPD4596	Phase 1
0.7321	Intermediate Similarity	NPD4082	Approved
0.7299	Intermediate Similarity	NPD4493	Discontinued
0.729	Intermediate Similarity	NPD3940	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD4456	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD3893	Discontinued
0.7238	Intermediate Similarity	NPD4022	Approved
0.7238	Intermediate Similarity	NPD3472	Approved
0.723	Intermediate Similarity	NPD4455	Discontinued
0.7183	Intermediate Similarity	NPD3888	Discontinued
0.717	Intermediate Similarity	NPD3372	Discontinued
0.711	Intermediate Similarity	NPD5433	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD5860	Discontinued
0.7032	Intermediate Similarity	NPD3783	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD2907	Approved
0.6995	Remote Similarity	NPD2906	Approved
0.6933	Remote Similarity	NPD6199	Discontinued
0.6923	Remote Similarity	NPD5195	Discontinued
0.6898	Remote Similarity	NPD1945	Phase 1
0.6715	Remote Similarity	NPD5928	Phase 1
0.6712	Remote Similarity	NPD7293	Approved
0.6699	Remote Similarity	NPD5610	Approved
0.6652	Remote Similarity	NPD7858	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD4668	Phase 2
0.665	Remote Similarity	NPD6293	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD3684	Discontinued
0.662	Remote Similarity	NPD4465	Phase 2
0.662	Remote Similarity	NPD4467	Phase 2
0.6606	Remote Similarity	NPD4859	Phase 1
0.6585	Remote Similarity	NPD3253	Clinical (unspecified phase)
0.655	Remote Similarity	NPD5183	Approved
0.655	Remote Similarity	NPD5186	Approved
0.6544	Remote Similarity	NPD1294	Discontinued
0.6528	Remote Similarity	NPD6795	Clinical (unspecified phase)
0.65	Remote Similarity	NPD2681	Approved
0.65	Remote Similarity	NPD2680	Approved
0.6495	Remote Similarity	NPD5197	Approved
0.6495	Remote Similarity	NPD5194	Approved
0.6495	Remote Similarity	NPD5196	Approved
0.6491	Remote Similarity	NPD7542	Phase 3
0.6481	Remote Similarity	NPD6238	Discontinued
0.6465	Remote Similarity	NPD5608	Approved
0.6465	Remote Similarity	NPD5609	Approved
0.6465	Remote Similarity	NPD6874	Approved
0.6455	Remote Similarity	NPD7300	Phase 3
0.6455	Remote Similarity	NPD7302	Phase 3
0.6449	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.6447	Remote Similarity	NPD6160	Clinical (unspecified phase)
0.6435	Remote Similarity	NPD7186	Phase 3
0.6432	Remote Similarity	NPD3437	Discontinued
0.6422	Remote Similarity	NPD7597	Clinical (unspecified phase)
0.6422	Remote Similarity	NPD5603	Clinical (unspecified phase)
0.6416	Remote Similarity	NPD7292	Approved
0.6415	Remote Similarity	NPD5937	Approved
0.6408	Remote Similarity	NPD5445	Approved
0.6394	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.639	Remote Similarity	NPD5600	Discontinued
0.638	Remote Similarity	NPD6376	Discontinued
0.6377	Remote Similarity	NPD7149	Clinical (unspecified phase)
0.6376	Remote Similarity	NPD7071	Clinical (unspecified phase)
0.6373	Remote Similarity	NPD7449	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD5294	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD7479	Phase 2
0.6359	Remote Similarity	NPD2869	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD5190	Phase 2
0.6355	Remote Similarity	NPD7256	Discontinued
0.6348	Remote Similarity	NPD3912	Discontinued
0.6345	Remote Similarity	NPD2672	Discontinued
0.634	Remote Similarity	NPD6625	Approved
0.634	Remote Similarity	NPD2737	Clinical (unspecified phase)
0.634	Remote Similarity	NPD6723	Discontinued
0.6339	Remote Similarity	NPD7301	Phase 3
0.6339	Remote Similarity	NPD7178	Clinical (unspecified phase)
0.6337	Remote Similarity	NPD2454	Approved
0.6337	Remote Similarity	NPD2455	Approved
0.6335	Remote Similarity	NPD2435	Approved
0.633	Remote Similarity	NPD3416	Discontinued
0.633	Remote Similarity	NPD6321	Discontinued
0.6329	Remote Similarity	NPD6297	Approved
0.6329	Remote Similarity	NPD6211	Clinical (unspecified phase)
0.6324	Remote Similarity	NPD3377	Discontinued
0.6321	Remote Similarity	NPD7630	Phase 3
0.6321	Remote Similarity	NPD7629	Clinical (unspecified phase)
0.6321	Remote Similarity	NPD1802	Approved
0.6321	Remote Similarity	NPD7628	Phase 3
0.6321	Remote Similarity	NPD1801	Approved
0.6318	Remote Similarity	NPD7035	Approved
0.6318	Remote Similarity	NPD7036	Phase 3
0.6318	Remote Similarity	NPD3298	Approved
0.6316	Remote Similarity	NPD5496	Approved
0.6313	Remote Similarity	NPD1769	Discontinued
0.6311	Remote Similarity	NPD4603	Phase 2
0.6311	Remote Similarity	NPD5334	Clinical (unspecified phase)
0.6311	Remote Similarity	NPD8006	Clinical (unspecified phase)
0.6301	Remote Similarity	NPD956	Clinical (unspecified phase)
0.6298	Remote Similarity	NPD3470	Approved
0.6298	Remote Similarity	NPD3471	Approved
0.6296	Remote Similarity	NPD3828	Approved
0.6295	Remote Similarity	NPD7272	Discontinued
0.6293	Remote Similarity	NPD5466	Approved
0.629	Remote Similarity	NPD7174	Clinical (unspecified phase)
0.629	Remote Similarity	NPD6807	Phase 3
0.6284	Remote Similarity	NPD6805	Discontinued
0.6283	Remote Similarity	NPD4562	Clinical (unspecified phase)
0.6276	Remote Similarity	NPD3399	Approved
0.6274	Remote Similarity	NPD3398	Discontinued
0.6274	Remote Similarity	NPD6608	Clinical (unspecified phase)
0.6273	Remote Similarity	NPD7205	Discontinued
0.6269	Remote Similarity	NPD4041	Approved
0.6268	Remote Similarity	NPD8281	Discontinued
0.6263	Remote Similarity	NPD6571	Approved
0.6263	Remote Similarity	NPD6570	Approved
0.6262	Remote Similarity	NPD5968	Phase 3
0.6256	Remote Similarity	NPD3984	Clinical (unspecified phase)
0.6256	Remote Similarity	NPD6457	Approved
0.6256	Remote Similarity	NPD3983	Phase 3
0.6256	Remote Similarity	NPD2037	Approved
0.6256	Remote Similarity	NPD7126	Discontinued
0.625	Remote Similarity	NPD4330	Approved
0.625	Remote Similarity	NPD4329	Approved
0.625	Remote Similarity	NPD4311	Approved
0.6245	Remote Similarity	NPD6770	Approved
0.6245	Remote Similarity	NPD2899	Discontinued
0.6238	Remote Similarity	NPD5430	Discontinued
0.6238	Remote Similarity	NPD4796	Discontinued
0.6226	Remote Similarity	NPD4084	Clinical (unspecified phase)
0.6226	Remote Similarity	NPD4515	Suspended
0.6226	Remote Similarity	NPD8103	Clinical (unspecified phase)
0.6221	Remote Similarity	NPD6161	Approved
0.6221	Remote Similarity	NPD6162	Approved
0.622	Remote Similarity	NPD5637	Discontinued
0.6219	Remote Similarity	NPD19	Approved
0.6219	Remote Similarity	NPD1742	Approved
0.6219	Remote Similarity	NPD1743	Approved
0.6218	Remote Similarity	NPD3006	Discontinued
0.6215	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.6214	Remote Similarity	NPD3422	Phase 3
0.6214	Remote Similarity	NPD3423	Phase 2
0.6214	Remote Similarity	NPD5919	Clinical (unspecified phase)
0.621	Remote Similarity	NPD5497	Clinical (unspecified phase)
0.6209	Remote Similarity	NPD8167	Discontinued
0.6209	Remote Similarity	NPD6853	Approved
0.6209	Remote Similarity	NPD6851	Approved
0.6208	Remote Similarity	NPD7560	Approved
0.6207	Remote Similarity	NPD7278	Phase 2
0.6207	Remote Similarity	NPD5823	Approved
0.6207	Remote Similarity	NPD3251	Approved
0.6207	Remote Similarity	NPD7279	Phase 2
0.62	Remote Similarity	NPD6060	Clinical (unspecified phase)
0.62	Remote Similarity	NPD2427	Approved
0.62	Remote Similarity	NPD7114	Clinical (unspecified phase)
0.6198	Remote Similarity	NPD4946	Phase 2
0.6195	Remote Similarity	NPD2431	Approved
0.6195	Remote Similarity	NPD2432	Approved
0.6195	Remote Similarity	NPD6657	Clinical (unspecified phase)
0.6193	Remote Similarity	NPD5071	Phase 2
0.6182	Remote Similarity	NPD7476	Discontinued
0.6182	Remote Similarity	NPD7566	Clinical (unspecified phase)
0.6176	Remote Similarity	NPD2404	Discontinued
0.6171	Remote Similarity	NPD7891	Discontinued
0.6169	Remote Similarity	NPD2506	Approved
0.6168	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6168	Remote Similarity	NPD5896	Clinical (unspecified phase)
0.6164	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.6164	Remote Similarity	NPD3297	Approved
0.6154	Remote Similarity	NPD5313	Approved
0.6154	Remote Similarity	NPD3792	Approved
0.6154	Remote Similarity	NPD5312	Approved
0.615	Remote Similarity	NPD3812	Clinical (unspecified phase)
0.615	Remote Similarity	NPD6793	Clinical (unspecified phase)
0.6146	Remote Similarity	NPD3376	Clinical (unspecified phase)
0.6142	Remote Similarity	NPD3641	Approved
0.6142	Remote Similarity	NPD3639	Approved
0.6142	Remote Similarity	NPD3640	Phase 3
0.614	Remote Similarity	NPD5504	Discontinued
0.6138	Remote Similarity	NPD3986	Discontinued
0.6137	Remote Similarity	NPD7820	Phase 3
0.6136	Remote Similarity	NPD7255	Clinical (unspecified phase)
0.6135	Remote Similarity	NPD7940	Phase 3
0.6134	Remote Similarity	NPD6741	Clinical (unspecified phase)
0.6134	Remote Similarity	NPD7922	Phase 1
0.613	Remote Similarity	NPD4429	Discontinued
0.6127	Remote Similarity	NPD8003	Clinical (unspecified phase)
0.6127	Remote Similarity	NPD8002	Clinical (unspecified phase)
0.6127	Remote Similarity	NPD2162	Clinical (unspecified phase)
0.6126	Remote Similarity	NPD6480	Clinical (unspecified phase)
0.6123	Remote Similarity	NPD7605	Discovery
0.6122	Remote Similarity	NPD4888	Discontinued
0.6122	Remote Similarity	NPD7528	Approved
0.6121	Remote Similarity	NPD6835	Approved
0.6116	Remote Similarity	NPD5143	Clinical (unspecified phase)
0.6114	Remote Similarity	NPD7475	Clinical (unspecified phase)
0.6114	Remote Similarity	NPD8149	Discontinued
0.6111	Remote Similarity	NPD2948	Discontinued
0.6111	Remote Similarity	NPD7569	Approved
0.6111	Remote Similarity	NPD7570	Approved
0.6108	Remote Similarity	NPD8007	Approved
0.6108	Remote Similarity	NPD6533	Clinical (unspecified phase)

Structure

NPC469732 OpenBabel07101718282D 27 31 0 0 1 0 0 0 0 0999 V2000 -3.6847 -0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9684 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1075 1.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 2.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4522 1.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1356 0.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9527 2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9527 0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6847 0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8187 1.6311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8187 0.6311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0307 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 -0.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 1.6311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9667 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1145 0.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2946 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1356 1.9401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 0.6311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5508 0.6311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2645 -1.0743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 -0.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 -0.2824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6405 -0.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 7 22 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 10 23 2 0 0 0 0 11 8 1 1 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 10 1 6 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 20 1 6 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 25 2 0 0 0 0 19 27 1 0 0 0 0 20 6 1 1 0 0 0 22 26 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46906267
ChEMBL	CHEMBL1164076
ZINC

Physicochemical Properties

Molecular Weight:	370.15
ALogP:
MLogP:	2.89
XLogP:
# Rotatable Bonds:	6
Polar Surface Area:	92.7
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	27

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