NPASS Natural Product

Natural Product: NPC97584

Natural Product ID:	NPC97584
Common Name:	Melodinine R
IUPAC Name:
Synonyms:	Melodinine R
Molecular Formula:	C24H28N2O4
Standard InCHIKey:	YWUGGBANBSKBFA-YABKRHPISA-N
Standard InCHI:	InChI=1S/C24H28N2O4/c1-14(27)12-16-8-9-23(15(2)28)13-17(21(29)30-3)20-24(10-11-26(16)22(23)24)18-6-4-5-7-19(18)25-20/h4-9,15-16,22,25,28H,10-13H2,1-3H3/t15-,16+,22+,23+,24+/m1/s1
Canonical SMILES:	COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@](C1)(C=C[C@H](N2CC4)CC(=O)C)[C@H](O)C)cccc3
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
NPO33137	melodinus suaveolens	Species	Apocynaceae	Eukaryota				PMID[22260257]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	=	3900	nM	22365754
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	700	nM	22934671
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	=	3300	nM	23927793
NPT660	Cell Line	SW480	Homo sapiens	IC50	=	1600	nM	20621475
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	1800	nM	9514009

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 NPC97584 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	165
0.1-0.2	815
0.2-0.3	2353
0.3-0.4	7090
0.4-0.5	15748
0.5-0.6	3749
0.6-0.7	814
0.7-0.8	124
0.8-0.85	13
0.85-0.9	11
0.9-0.95	6
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9573	High Similarity	NPC186669
0.9281	High Similarity	NPC218594
0.9281	High Similarity	NPC99043
0.9162	High Similarity	NPC203202
0.9162	High Similarity	NPC264482
0.908	High Similarity	NPC293458
0.9017	High Similarity	NPC14994
0.8941	High Similarity	NPC6974
0.8896	High Similarity	NPC123241
0.8895	High Similarity	NPC159963
0.8798	High Similarity	NPC87714
0.8667	High Similarity	NPC61013
0.8652	High Similarity	NPC25401
0.8639	High Similarity	NPC224970
0.8639	High Similarity	NPC167724
0.8639	High Similarity	NPC223595
0.8563	High Similarity	NPC248117
0.8503	High Similarity	NPC193410
0.8444	Intermediate Similarity	NPC203628
0.8393	Intermediate Similarity	NPC36495
0.8389	Intermediate Similarity	NPC5630
0.8333	Intermediate Similarity	NPC329338
0.8333	Intermediate Similarity	NPC469726
0.8289	Intermediate Similarity	NPC1464
0.8268	Intermediate Similarity	NPC52262
0.8261	Intermediate Similarity	NPC303214
0.8235	Intermediate Similarity	NPC232600
0.8196	Intermediate Similarity	NPC189661
0.8158	Intermediate Similarity	NPC246140
0.8158	Intermediate Similarity	NPC195787
0.8142	Intermediate Similarity	NPC22476
0.7977	Intermediate Similarity	NPC282339
0.7977	Intermediate Similarity	NPC99632
0.7966	Intermediate Similarity	NPC276993
0.7966	Intermediate Similarity	NPC298851
0.7966	Intermediate Similarity	NPC293255
0.7966	Intermediate Similarity	NPC181138
0.7966	Intermediate Similarity	NPC21752
0.7966	Intermediate Similarity	NPC210415
0.7919	Intermediate Similarity	NPC309531
0.7919	Intermediate Similarity	NPC472102
0.7884	Intermediate Similarity	NPC218733
0.7884	Intermediate Similarity	NPC138615
0.7884	Intermediate Similarity	NPC132874
0.7884	Intermediate Similarity	NPC265642
0.7874	Intermediate Similarity	NPC472117
0.7841	Intermediate Similarity	NPC279527
0.7841	Intermediate Similarity	NPC214960
0.7816	Intermediate Similarity	NPC474058
0.7771	Intermediate Similarity	NPC472101
0.7771	Intermediate Similarity	NPC472120
0.7762	Intermediate Similarity	NPC151171
0.7732	Intermediate Similarity	NPC475147
0.7727	Intermediate Similarity	NPC119722
0.7714	Intermediate Similarity	NPC225319
0.7711	Intermediate Similarity	NPC77777
0.7685	Intermediate Similarity	NPC128476
0.7654	Intermediate Similarity	NPC472118
0.7606	Intermediate Similarity	NPC22689
0.7606	Intermediate Similarity	NPC105055
0.7592	Intermediate Similarity	NPC473375
0.7592	Intermediate Similarity	NPC97100
0.7584	Intermediate Similarity	NPC470069
0.7584	Intermediate Similarity	NPC52059
0.7584	Intermediate Similarity	NPC472106
0.7577	Intermediate Similarity	NPC471512
0.7576	Intermediate Similarity	NPC475133
0.7574	Intermediate Similarity	NPC195636
0.7573	Intermediate Similarity	NPC19175
0.7552	Intermediate Similarity	NPC90967
0.75	Intermediate Similarity	NPC113946
0.7488	Intermediate Similarity	NPC469722
0.7488	Intermediate Similarity	NPC126556
0.7485	Intermediate Similarity	NPC264589
0.7473	Intermediate Similarity	NPC139085
0.7473	Intermediate Similarity	NPC214626
0.7473	Intermediate Similarity	NPC251212
0.7472	Intermediate Similarity	NPC472121
0.7463	Intermediate Similarity	NPC476069
0.7458	Intermediate Similarity	NPC243673
0.7458	Intermediate Similarity	NPC310403
0.7458	Intermediate Similarity	NPC148468
0.7458	Intermediate Similarity	NPC263709
0.7458	Intermediate Similarity	NPC63210
0.7458	Intermediate Similarity	NPC97380
0.745	Intermediate Similarity	NPC269449
0.743	Intermediate Similarity	NPC301501
0.7423	Intermediate Similarity	NPC100863
0.7414	Intermediate Similarity	NPC475763
0.7407	Intermediate Similarity	NPC181928
0.7398	Intermediate Similarity	NPC469732
0.7391	Intermediate Similarity	NPC476441
0.7358	Intermediate Similarity	NPC221687
0.7351	Intermediate Similarity	NPC260075
0.7346	Intermediate Similarity	NPC223242
0.7339	Intermediate Similarity	NPC329932
0.733	Intermediate Similarity	NPC473298
0.7327	Intermediate Similarity	NPC469452
0.7327	Intermediate Similarity	NPC469451
0.7326	Intermediate Similarity	NPC475962
0.7315	Intermediate Similarity	NPC469450
0.7314	Intermediate Similarity	NPC243756
0.7303	Intermediate Similarity	NPC211525
0.7303	Intermediate Similarity	NPC153694
0.7291	Intermediate Similarity	NPC127996
0.7288	Intermediate Similarity	NPC161827
0.7286	Intermediate Similarity	NPC329833
0.7283	Intermediate Similarity	NPC96901
0.7277	Intermediate Similarity	NPC139373
0.7273	Intermediate Similarity	NPC122106
0.7268	Intermediate Similarity	NPC34717
0.7259	Intermediate Similarity	NPC475489
0.7256	Intermediate Similarity	NPC291173
0.7238	Intermediate Similarity	NPC313757
0.7238	Intermediate Similarity	NPC115588
0.7234	Intermediate Similarity	NPC476428
0.7232	Intermediate Similarity	NPC478076
0.7222	Intermediate Similarity	NPC201424
0.7216	Intermediate Similarity	NPC154602
0.7211	Intermediate Similarity	NPC49184
0.7189	Intermediate Similarity	NPC476425
0.7188	Intermediate Similarity	NPC316405
0.7182	Intermediate Similarity	NPC286871
0.7175	Intermediate Similarity	NPC285381
0.717	Intermediate Similarity	NPC473458
0.7168	Intermediate Similarity	NPC190945
0.7158	Intermediate Similarity	NPC472115
0.7158	Intermediate Similarity	NPC472114
0.7143	Intermediate Similarity	NPC131977
0.7128	Intermediate Similarity	NPC475094
0.7127	Intermediate Similarity	NPC315368
0.7119	Intermediate Similarity	NPC314223
0.7107	Intermediate Similarity	NPC162440
0.7097	Intermediate Similarity	NPC285622
0.7071	Intermediate Similarity	NPC311054
0.7071	Intermediate Similarity	NPC112752
0.7062	Intermediate Similarity	NPC473329
0.7062	Intermediate Similarity	NPC474059
0.7056	Intermediate Similarity	NPC469536
0.7043	Intermediate Similarity	NPC292265
0.7035	Intermediate Similarity	NPC329982
0.7031	Intermediate Similarity	NPC472209
0.7027	Intermediate Similarity	NPC470971
0.7019	Intermediate Similarity	NPC234772
0.7015	Intermediate Similarity	NPC475223
0.7009	Intermediate Similarity	NPC471513
0.7005	Intermediate Similarity	NPC198205
0.7005	Intermediate Similarity	NPC21483
0.7	Intermediate Similarity	NPC288110
0.7	Intermediate Similarity	NPC254240
0.7	Intermediate Similarity	NPC222046
0.7	Intermediate Similarity	NPC312870
0.7	Intermediate Similarity	NPC199851
0.7	Intermediate Similarity	NPC294909
0.7	Intermediate Similarity	NPC128265
0.6995	Remote Similarity	NPC176983
0.6989	Remote Similarity	NPC469915
0.6984	Remote Similarity	NPC476326
0.698	Remote Similarity	NPC475448
0.698	Remote Similarity	NPC246983
0.6971	Remote Similarity	NPC472103
0.6968	Remote Similarity	NPC475097
0.6966	Remote Similarity	NPC318086
0.6965	Remote Similarity	NPC136573
0.6965	Remote Similarity	NPC176371
0.6961	Remote Similarity	NPC478075
0.6961	Remote Similarity	NPC36836
0.6961	Remote Similarity	NPC63370
0.6959	Remote Similarity	NPC475720
0.6959	Remote Similarity	NPC474192
0.695	Remote Similarity	NPC90358
0.695	Remote Similarity	NPC107828
0.6947	Remote Similarity	NPC321211
0.6943	Remote Similarity	NPC322621
0.6943	Remote Similarity	NPC469460
0.6936	Remote Similarity	NPC315051
0.6936	Remote Similarity	NPC130251
0.6935	Remote Similarity	NPC198390
0.6931	Remote Similarity	NPC129624
0.6927	Remote Similarity	NPC473105
0.6927	Remote Similarity	NPC285192
0.6927	Remote Similarity	NPC477159
0.6923	Remote Similarity	NPC284706
0.6912	Remote Similarity	NPC477161
0.6911	Remote Similarity	NPC11149
0.691	Remote Similarity	NPC242000
0.6905	Remote Similarity	NPC471197
0.6902	Remote Similarity	NPC469741
0.6897	Remote Similarity	NPC301760
0.6893	Remote Similarity	NPC472100
0.6885	Remote Similarity	NPC471122
0.6882	Remote Similarity	NPC278887
0.6872	Remote Similarity	NPC471198
0.6868	Remote Similarity	NPC29285
0.6862	Remote Similarity	NPC318183
0.6847	Remote Similarity	NPC137589
0.6847	Remote Similarity	NPC474077
0.6847	Remote Similarity	NPC475816
0.6839	Remote Similarity	NPC470317
0.6837	Remote Similarity	NPC122886

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC97584 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	135
0.1-0.2	431
0.2-0.3	722
0.3-0.4	1137
0.4-0.5	3529
0.5-0.6	2699
0.6-0.7	483
0.7-0.8	25
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
0.7268	Intermediate Similarity	NPD3376	Clinical (unspecified phase)
0.7243	Intermediate Similarity	NPD3422	Phase 3
0.7243	Intermediate Similarity	NPD3423	Phase 2
0.7184	Intermediate Similarity	NPD4041	Approved
0.7175	Intermediate Similarity	NPD3399	Approved
0.7168	Intermediate Similarity	NPD2435	Approved
0.712	Intermediate Similarity	NPD2037	Approved
0.7107	Intermediate Similarity	NPD3828	Approved
0.709	Intermediate Similarity	NPD4330	Approved
0.709	Intermediate Similarity	NPD4329	Approved
0.7062	Intermediate Similarity	NPD2737	Clinical (unspecified phase)
0.7053	Intermediate Similarity	NPD3470	Approved
0.7053	Intermediate Similarity	NPD3471	Approved
0.7043	Intermediate Similarity	NPD2432	Approved
0.7043	Intermediate Similarity	NPD2431	Approved
0.7037	Intermediate Similarity	NPD3782	Discontinued
0.7037	Intermediate Similarity	NPD2869	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD7244	Discontinued
0.7027	Intermediate Similarity	NPD2455	Approved
0.7027	Intermediate Similarity	NPD2454	Approved
0.7027	Intermediate Similarity	NPD2404	Discontinued
0.7021	Intermediate Similarity	NPD3978	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6805	Discontinued
0.7	Intermediate Similarity	NPD4501	Approved
0.7	Intermediate Similarity	NPD4500	Approved
0.6984	Remote Similarity	NPD3792	Approved
0.6978	Remote Similarity	NPD7114	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD5466	Approved
0.6961	Remote Similarity	NPD6571	Approved
0.6961	Remote Similarity	NPD6570	Approved
0.6949	Remote Similarity	NPD1802	Approved
0.6949	Remote Similarity	NPD1801	Approved
0.694	Remote Similarity	NPD2506	Approved
0.6939	Remote Similarity	NPD5504	Discontinued
0.6919	Remote Similarity	NPD7035	Approved
0.6919	Remote Similarity	NPD7036	Phase 3
0.691	Remote Similarity	NPD7528	Approved
0.6908	Remote Similarity	NPD4493	Discontinued
0.6897	Remote Similarity	NPD7205	Discontinued
0.6895	Remote Similarity	NPD8006	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD8003	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD8002	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD3170	Approved
0.6872	Remote Similarity	NPD8103	Clinical (unspecified phase)
0.6851	Remote Similarity	NPD4121	Phase 3
0.6851	Remote Similarity	NPD4120	Approved
0.6839	Remote Similarity	NPD8658	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD8281	Discontinued
0.6825	Remote Similarity	NPD3377	Discontinued
0.6813	Remote Similarity	NPD5742	Approved
0.6813	Remote Similarity	NPD5743	Approved
0.6813	Remote Similarity	NPD5741	Approved
0.6802	Remote Similarity	NPD4499	Approved
0.6798	Remote Similarity	NPD4607	Approved
0.6796	Remote Similarity	NPD2948	Discontinued
0.6793	Remote Similarity	NPD2427	Approved
0.6789	Remote Similarity	NPD5919	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD6557	Phase 2
0.6763	Remote Similarity	NPD4082	Approved
0.6762	Remote Similarity	NPD4455	Discontinued
0.6761	Remote Similarity	NPD2923	Approved
0.676	Remote Similarity	NPD3352	Approved
0.6755	Remote Similarity	NPD3468	Approved
0.6754	Remote Similarity	NPD2083	Clinical (unspecified phase)
0.6745	Remote Similarity	NPD3940	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD6185	Discontinued
0.6742	Remote Similarity	NPD7295	Approved
0.6738	Remote Similarity	NPD5430	Discontinued
0.6724	Remote Similarity	NPD2670	Approved
0.6722	Remote Similarity	NPD4888	Discontinued
0.6718	Remote Similarity	NPD4412	Phase 2
0.6715	Remote Similarity	NPD4596	Phase 1
0.6714	Remote Similarity	NPD3888	Discontinued
0.6714	Remote Similarity	NPD4494	Approved
0.6714	Remote Similarity	NPD4492	Approved
0.6701	Remote Similarity	NPD6891	Phase 2
0.6699	Remote Similarity	NPD3893	Discontinued
0.6685	Remote Similarity	NPD7487	Discontinued
0.6685	Remote Similarity	NPD4513	Discontinued
0.6684	Remote Similarity	NPD7775	Approved
0.6684	Remote Similarity	NPD8007	Approved
0.6684	Remote Similarity	NPD8008	Approved
0.6667	Remote Similarity	NPD4311	Approved
0.6667	Remote Similarity	NPD7600	Phase 2
0.6667	Remote Similarity	NPD6758	Approved
0.6667	Remote Similarity	NPD7962	Phase 2
0.6651	Remote Similarity	NPD5433	Clinical (unspecified phase)
0.665	Remote Similarity	NPD5937	Approved
0.6649	Remote Similarity	NPD5997	Discontinued
0.6649	Remote Similarity	NPD7591	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD7606	Phase 3
0.6648	Remote Similarity	NPD6017	Discontinued
0.6647	Remote Similarity	NPD5184	Approved
0.6647	Remote Similarity	NPD5182	Approved
0.6647	Remote Similarity	NPD5185	Approved
0.6636	Remote Similarity	NPD7878	Phase 2
0.6633	Remote Similarity	NPD3436	Approved
0.663	Remote Similarity	NPD5942	Approved
0.663	Remote Similarity	NPD5941	Approved
0.6629	Remote Similarity	NPD3864	Clinical (unspecified phase)
0.6621	Remote Similarity	NPD6292	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD7940	Phase 3
0.6603	Remote Similarity	NPD3472	Approved
0.6603	Remote Similarity	NPD4022	Approved
0.6603	Remote Similarity	NPD4859	Phase 1
0.6601	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.66	Remote Similarity	NPD3884	Discontinued
0.66	Remote Similarity	NPD3304	Phase 2
0.66	Remote Similarity	NPD6659	Phase 2
0.6599	Remote Similarity	NPD2397	Discontinued
0.6595	Remote Similarity	NPD2836	Approved
0.6595	Remote Similarity	NPD1663	Discontinued
0.6591	Remote Similarity	NPD1110	Approved
0.6591	Remote Similarity	NPD1109	Approved
0.6585	Remote Similarity	NPD4601	Approved
0.6585	Remote Similarity	NPD4600	Approved
0.6576	Remote Similarity	NPD5086	Approved
0.6575	Remote Similarity	NPD7478	Approved
0.6569	Remote Similarity	NPD4668	Phase 2
0.655	Remote Similarity	NPD995	Clinical (unspecified phase)
0.655	Remote Similarity	NPD5928	Phase 1
0.6545	Remote Similarity	NPD5186	Approved
0.6545	Remote Similarity	NPD5183	Approved
0.654	Remote Similarity	NPD3372	Discontinued
0.6538	Remote Similarity	NPD3947	Discontinued
0.6538	Remote Similarity	NPD4456	Clinical (unspecified phase)
0.6536	Remote Similarity	NPD7082	Approved
0.6536	Remote Similarity	NPD2820	Phase 3
0.6536	Remote Similarity	NPD5024	Approved
0.6536	Remote Similarity	NPD4430	Phase 2
0.6536	Remote Similarity	NPD1625	Approved
0.6531	Remote Similarity	NPD3435	Discontinued
0.6528	Remote Similarity	NPD5496	Approved
0.6517	Remote Similarity	NPD3625	Discontinued
0.6517	Remote Similarity	NPD5042	Phase 1
0.6514	Remote Similarity	NPD2791	Discontinued
0.6514	Remote Similarity	NPD2470	Clinical (unspecified phase)
0.6514	Remote Similarity	NPD6995	Phase 1
0.6513	Remote Similarity	NPD7881	Approved
0.651	Remote Similarity	NPD5727	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD7105	Phase 1
0.65	Remote Similarity	NPD7186	Phase 3
0.65	Remote Similarity	NPD7259	Approved
0.6498	Remote Similarity	NPD3783	Clinical (unspecified phase)
0.6495	Remote Similarity	NPD3948	Discontinued
0.6492	Remote Similarity	NPD2844	Phase 3
0.6488	Remote Similarity	NPD5856	Discontinued
0.6486	Remote Similarity	NPD2790	Discontinued
0.648	Remote Similarity	NPD2365	Approved
0.6479	Remote Similarity	NPD6657	Clinical (unspecified phase)
0.6476	Remote Similarity	NPD6518	Discontinued
0.6471	Remote Similarity	NPD8630	Approved
0.6467	Remote Similarity	NPD7670	Clinical (unspecified phase)
0.6462	Remote Similarity	NPD5860	Discontinued
0.6462	Remote Similarity	NPD5498	Phase 2
0.6459	Remote Similarity	NPD8283	Approved
0.6459	Remote Similarity	NPD56	Approved
0.6459	Remote Similarity	NPD5901	Discontinued
0.6459	Remote Similarity	NPD8282	Approved
0.6452	Remote Similarity	NPD6770	Approved
0.6448	Remote Similarity	NPD4161	Discontinued
0.6445	Remote Similarity	NPD2509	Approved
0.6445	Remote Similarity	NPD2510	Approved
0.6445	Remote Similarity	NPD8423	Phase 2
0.6445	Remote Similarity	NPD8399	Phase 1
0.6442	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.6436	Remote Similarity	NPD7599	Phase 2
0.6436	Remote Similarity	NPD4370	Phase 3
0.6432	Remote Similarity	NPD7470	Discontinued
0.6432	Remote Similarity	NPD1945	Phase 1
0.6425	Remote Similarity	NPD1165	Clinical (unspecified phase)
0.6422	Remote Similarity	NPD7256	Discontinued
0.6421	Remote Similarity	NPD3790	Phase 2
0.6415	Remote Similarity	NPD4506	Discontinued
0.6413	Remote Similarity	NPD1405	Approved
0.6413	Remote Similarity	NPD6199	Discontinued
0.6411	Remote Similarity	NPD6176	Phase 1
0.641	Remote Similarity	NPD8022	Clinical (unspecified phase)
0.6409	Remote Similarity	NPD2387	Approved
0.6408	Remote Similarity	NPD53	Approved
0.6408	Remote Similarity	NPD7777	Approved
0.6408	Remote Similarity	NPD7778	Approved
0.6408	Remote Similarity	NPD7946	Pre-registration
0.6404	Remote Similarity	NPD1626	Approved
0.6396	Remote Similarity	NPD5897	Approved
0.6396	Remote Similarity	NPD3989	Phase 3
0.6396	Remote Similarity	NPD6878	Phase 2
0.6396	Remote Similarity	NPD5898	Approved
0.6396	Remote Similarity	NPD5899	Approved
0.6396	Remote Similarity	NPD6879	Phase 2
0.6394	Remote Similarity	NPD7476	Discontinued
0.6394	Remote Similarity	NPD3314	Discontinued
0.6394	Remote Similarity	NPD6238	Discontinued
0.639	Remote Similarity	NPD5411	Discontinued
0.6389	Remote Similarity	NPD6414	Clinical (unspecified phase)
0.6379	Remote Similarity	NPD1070	Approved
0.6379	Remote Similarity	NPD1069	Approved
0.6377	Remote Similarity	NPD6249	Phase 2
0.6377	Remote Similarity	NPD6248	Phase 2
0.6373	Remote Similarity	NPD7795	Phase 2

Structure

NPC97584 OpenBabel07101718232D 30 34 0 0 1 0 0 0 0 0999 V2000 -2.6202 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 3.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3611 5.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3922 1.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 1.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 0.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 -0.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8884 -1.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5692 2.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 -1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 2.1834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8734 -0.4870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2003 2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7659 1.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 1.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8855 2.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3197 3.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 0.9999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8435 1.5128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9705 1.2946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6284 2.4341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7767 -2.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 1.8762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 3.9269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4804 4.1337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 18 2 0 0 0 0 7 19 2 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 27 2 0 0 0 0 15 2 1 6 0 0 0 15 28 1 0 0 0 0 16 26 1 6 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 15 1 6 0 0 0 24 10 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	57333162
ChEMBL	CHEMBL2011508
ZINC

Physicochemical Properties

Molecular Weight:	408.20
ALogP:	-0.8983
MLogP:	3.44
XLogP:	2.107
# Rotatable Bonds:	9
Polar Surface Area:	78.87
# H-Bond Aceptor:	6
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	30

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