NPASS Natural Product

Natural Product: NPC97086

Natural Product ID:	NPC97086
Common Name:	Dihydromorphine
IUPAC Name:	(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
Synonyms:	Dihydromorphine
Molecular Formula:	C17H21NO3
Standard InCHIKey:	IJVCSMSMFSCRME-KBQPJGBKSA-N
Standard InCHI:	InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
Canonical SMILES:	O[C@H]1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O
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
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
AC50	2
ED50	1
IC50	2
Kd	5
Others	1
Potency	4

Activity Type	# Activity
Individual Protein	5
Organism	1
Others	5
Protein Family	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3590	Protein Family	Opioid receptor	Rattus norvegicus	IC50	=	2.2		3007760
NPT3590	Protein Family	Opioid receptor	Rattus norvegicus	IC50	=	29		3007760
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Kd	=	0.2	nM	3007760
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Kd	=	10	nM	3007760
NPT3600	Individual Protein	Delta opioid receptor	Rattus norvegicus	Kd	=	100	nM	3007760
NPT3601	Individual Protein	Kappa opioid receptor	Rattus norvegicus	Kd	=	830	nM	3007760
NPT3590	Protein Family	Opioid receptor	Rattus norvegicus	Kd	=	200	nM	3007760
NPT3590	Protein Family	Opioid receptor	Rattus norvegicus	Ratio	=	13.2		3007760
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	1.8	mg/kg	22341895
NPT162	Individual Protein	Heat shock protein beta-1	Homo sapiens	Potency		75554.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		67336	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		1258.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		42486.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		3162.3	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 NPC97086 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	236
0.1-0.2	1084
0.2-0.3	2576
0.3-0.4	7109
0.4-0.5	6287
0.5-0.6	6002
0.6-0.7	7237
0.7-0.8	334
0.8-0.85	12
0.85-0.9	3
0.9-0.95	3
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.9889	High Similarity	NPC232533
0.9779	High Similarity	NPC67346
0.9779	High Similarity	NPC243483
0.967	High Similarity	NPC43069
0.967	High Similarity	NPC140577
0.9514	High Similarity	NPC126211
0.9358	High Similarity	NPC157958
0.9341	High Similarity	NPC174783
0.9091	High Similarity	NPC311781
0.8852	High Similarity	NPC214629
0.8689	High Similarity	NPC298339
0.8587	High Similarity	NPC115906
0.8402	Intermediate Similarity	NPC201055
0.8402	Intermediate Similarity	NPC254045
0.8402	Intermediate Similarity	NPC64576
0.8402	Intermediate Similarity	NPC151470
0.829	Intermediate Similarity	NPC66909
0.8272	Intermediate Similarity	NPC196231
0.8211	Intermediate Similarity	NPC162694
0.8196	Intermediate Similarity	NPC279665
0.8173	Intermediate Similarity	NPC244191
0.8142	Intermediate Similarity	NPC124657
0.8095	Intermediate Similarity	NPC305847
0.8053	Intermediate Similarity	NPC302449
0.7989	Intermediate Similarity	NPC255607
0.7989	Intermediate Similarity	NPC3375
0.797	Intermediate Similarity	NPC293624
0.7959	Intermediate Similarity	NPC33256
0.7842	Intermediate Similarity	NPC35680
0.7826	Intermediate Similarity	NPC226428
0.7826	Intermediate Similarity	NPC475780
0.7783	Intermediate Similarity	NPC476500
0.7766	Intermediate Similarity	NPC94499
0.776	Intermediate Similarity	NPC180756
0.776	Intermediate Similarity	NPC323443
0.7696	Intermediate Similarity	NPC80472
0.7604	Intermediate Similarity	NPC329969
0.7579	Intermediate Similarity	NPC470324
0.7549	Intermediate Similarity	NPC286135
0.7547	Intermediate Similarity	NPC82056
0.754	Intermediate Similarity	NPC205167
0.754	Intermediate Similarity	NPC249274
0.7539	Intermediate Similarity	NPC263212
0.7526	Intermediate Similarity	NPC284842
0.7525	Intermediate Similarity	NPC141440
0.7513	Intermediate Similarity	NPC35345
0.75	Intermediate Similarity	NPC475718
0.75	Intermediate Similarity	NPC227683
0.7487	Intermediate Similarity	NPC32154
0.7473	Intermediate Similarity	NPC147091
0.746	Intermediate Similarity	NPC324144
0.7459	Intermediate Similarity	NPC115869
0.7453	Intermediate Similarity	NPC38964
0.7452	Intermediate Similarity	NPC106840
0.7452	Intermediate Similarity	NPC476495
0.7452	Intermediate Similarity	NPC94687
0.7447	Intermediate Similarity	NPC166014
0.7447	Intermediate Similarity	NPC18402
0.7447	Intermediate Similarity	NPC27410
0.7446	Intermediate Similarity	NPC8337
0.7446	Intermediate Similarity	NPC85747
0.7438	Intermediate Similarity	NPC83019
0.7435	Intermediate Similarity	NPC158376
0.7435	Intermediate Similarity	NPC117188
0.7435	Intermediate Similarity	NPC474931
0.7435	Intermediate Similarity	NPC306555
0.7435	Intermediate Similarity	NPC205421
0.7435	Intermediate Similarity	NPC81218
0.7435	Intermediate Similarity	NPC12053
0.7435	Intermediate Similarity	NPC145832
0.7432	Intermediate Similarity	NPC469540
0.7432	Intermediate Similarity	NPC469539
0.7421	Intermediate Similarity	NPC136508
0.7421	Intermediate Similarity	NPC477563
0.7421	Intermediate Similarity	NPC306843
0.7421	Intermediate Similarity	NPC78222
0.7421	Intermediate Similarity	NPC253043
0.7421	Intermediate Similarity	NPC212794
0.7421	Intermediate Similarity	NPC13504
0.7421	Intermediate Similarity	NPC96603
0.7421	Intermediate Similarity	NPC196447
0.7404	Intermediate Similarity	NPC326895
0.7402	Intermediate Similarity	NPC267414
0.7402	Intermediate Similarity	NPC207239
0.7398	Intermediate Similarity	NPC27887
0.7398	Intermediate Similarity	NPC99179
0.7391	Intermediate Similarity	NPC474556
0.7389	Intermediate Similarity	NPC204580
0.7389	Intermediate Similarity	NPC24228
0.7387	Intermediate Similarity	NPC230098
0.7385	Intermediate Similarity	NPC241704
0.738	Intermediate Similarity	NPC133817
0.738	Intermediate Similarity	NPC476443
0.7368	Intermediate Similarity	NPC476569
0.7368	Intermediate Similarity	NPC1229
0.7354	Intermediate Similarity	NPC135006
0.7347	Intermediate Similarity	NPC320223
0.7347	Intermediate Similarity	NPC114364
0.734	Intermediate Similarity	NPC180901
0.734	Intermediate Similarity	NPC300757
0.7333	Intermediate Similarity	NPC199465
0.7333	Intermediate Similarity	NPC46990
0.7333	Intermediate Similarity	NPC229166
0.7333	Intermediate Similarity	NPC476496
0.7333	Intermediate Similarity	NPC128560
0.7326	Intermediate Similarity	NPC131121
0.731	Intermediate Similarity	NPC474745
0.731	Intermediate Similarity	NPC149285
0.731	Intermediate Similarity	NPC126284
0.7302	Intermediate Similarity	NPC288353
0.73	Intermediate Similarity	NPC8927
0.7282	Intermediate Similarity	NPC474427
0.7277	Intermediate Similarity	NPC63152
0.7277	Intermediate Similarity	NPC472961
0.7277	Intermediate Similarity	NPC472962
0.7277	Intermediate Similarity	NPC21046
0.7268	Intermediate Similarity	NPC17677
0.7268	Intermediate Similarity	NPC118274
0.7268	Intermediate Similarity	NPC168753
0.7259	Intermediate Similarity	NPC21885
0.7259	Intermediate Similarity	NPC474325
0.7254	Intermediate Similarity	NPC298979
0.7249	Intermediate Similarity	NPC40389
0.7249	Intermediate Similarity	NPC478159
0.7249	Intermediate Similarity	NPC78359
0.7249	Intermediate Similarity	NPC478161
0.7249	Intermediate Similarity	NPC65490
0.7249	Intermediate Similarity	NPC315707
0.7249	Intermediate Similarity	NPC148014
0.7246	Intermediate Similarity	NPC471489
0.7238	Intermediate Similarity	NPC138438
0.7238	Intermediate Similarity	NPC908
0.7236	Intermediate Similarity	NPC116284
0.7236	Intermediate Similarity	NPC47191
0.7236	Intermediate Similarity	NPC248642
0.7231	Intermediate Similarity	NPC239775
0.7231	Intermediate Similarity	NPC129578
0.7231	Intermediate Similarity	NPC186392
0.7225	Intermediate Similarity	NPC228501
0.722	Intermediate Similarity	NPC474432
0.722	Intermediate Similarity	NPC475713
0.7216	Intermediate Similarity	NPC41689
0.7214	Intermediate Similarity	NPC228209
0.7211	Intermediate Similarity	NPC118804
0.7208	Intermediate Similarity	NPC237044
0.7204	Intermediate Similarity	NPC68967
0.7204	Intermediate Similarity	NPC207873
0.7204	Intermediate Similarity	NPC100573
0.7202	Intermediate Similarity	NPC81247
0.7202	Intermediate Similarity	NPC35627
0.7202	Intermediate Similarity	NPC476573
0.72	Intermediate Similarity	NPC244903
0.72	Intermediate Similarity	NPC156576
0.72	Intermediate Similarity	NPC104682
0.72	Intermediate Similarity	NPC474746
0.72	Intermediate Similarity	NPC475981
0.7194	Intermediate Similarity	NPC477020
0.7194	Intermediate Similarity	NPC66341
0.7194	Intermediate Similarity	NPC192135
0.7192	Intermediate Similarity	NPC226708
0.7192	Intermediate Similarity	NPC240808
0.7181	Intermediate Similarity	NPC306011
0.7181	Intermediate Similarity	NPC472838
0.7179	Intermediate Similarity	NPC191012
0.7179	Intermediate Similarity	NPC69712
0.7179	Intermediate Similarity	NPC255787
0.7179	Intermediate Similarity	NPC477562
0.7179	Intermediate Similarity	NPC26240
0.7173	Intermediate Similarity	NPC4304
0.7172	Intermediate Similarity	NPC294790
0.7172	Intermediate Similarity	NPC118633
0.7172	Intermediate Similarity	NPC148693
0.7166	Intermediate Similarity	NPC472837
0.7165	Intermediate Similarity	NPC210140
0.7163	Intermediate Similarity	NPC316164
0.7158	Intermediate Similarity	NPC268008
0.7157	Intermediate Similarity	NPC304675
0.7157	Intermediate Similarity	NPC279209
0.7157	Intermediate Similarity	NPC131866
0.7157	Intermediate Similarity	NPC102277
0.715	Intermediate Similarity	NPC221820
0.715	Intermediate Similarity	NPC472906
0.715	Intermediate Similarity	NPC469889
0.715	Intermediate Similarity	NPC233718
0.7143	Intermediate Similarity	NPC476331
0.7143	Intermediate Similarity	NPC150131
0.7135	Intermediate Similarity	NPC153631
0.7128	Intermediate Similarity	NPC82285
0.7128	Intermediate Similarity	NPC133011
0.7128	Intermediate Similarity	NPC472277
0.7121	Intermediate Similarity	NPC222524
0.7114	Intermediate Similarity	NPC135772
0.7114	Intermediate Similarity	NPC476273
0.7111	Intermediate Similarity	NPC316292
0.7107	Intermediate Similarity	NPC288813
0.7107	Intermediate Similarity	NPC165456
0.7101	Intermediate Similarity	NPC73020
0.7101	Intermediate Similarity	NPC14622
0.7101	Intermediate Similarity	NPC46744
0.7101	Intermediate Similarity	NPC215098

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC97086 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	201
0.1-0.2	703
0.2-0.3	1149
0.3-0.4	2290
0.4-0.5	2583
0.5-0.6	1568
0.6-0.7	586
0.7-0.8	39
0.8-0.85	24
0.85-0.9	6
0.9-0.95	7
0.95-1	5

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9889	High Similarity	NPD2491	Approved
0.9779	High Similarity	NPD3448	Approved
0.9779	High Similarity	NPD3057	Approved
0.967	High Similarity	NPD3533	Approved
0.967	High Similarity	NPD2972	Approved
0.9263	High Similarity	NPD5676	Approved
0.9243	High Similarity	NPD4107	Approved
0.9128	High Similarity	NPD4665	Approved
0.9128	High Similarity	NPD4111	Phase 1
0.9091	High Similarity	NPD4482	Phase 3
0.9016	High Similarity	NPD2490	Approved
0.9016	High Similarity	NPD2488	Approved
0.8945	High Similarity	NPD5619	Clinical (unspecified phase)
0.8939	High Similarity	NPD7907	Approved
0.8689	High Similarity	NPD3534	Clinical (unspecified phase)
0.8587	High Similarity	NPD2968	Approved
0.8587	High Similarity	NPD2971	Approved
0.855	High Similarity	NPD5980	Discovery
0.8497	Intermediate Similarity	NPD2493	Approved
0.8497	Intermediate Similarity	NPD2494	Approved
0.8476	Intermediate Similarity	NPD7048	Phase 3
0.8462	Intermediate Similarity	NPD4583	Approved
0.8462	Intermediate Similarity	NPD4040	Phase 1
0.8462	Intermediate Similarity	NPD4582	Approved
0.8453	Intermediate Similarity	NPD27	Approved
0.8453	Intermediate Similarity	NPD2489	Approved
0.841	Intermediate Similarity	NPD4004	Approved
0.841	Intermediate Similarity	NPD4002	Approved
0.8402	Intermediate Similarity	NPD3452	Approved
0.8402	Intermediate Similarity	NPD3450	Approved
0.8297	Intermediate Similarity	NPD2969	Approved
0.8297	Intermediate Similarity	NPD2970	Approved
0.829	Intermediate Similarity	NPD2975	Approved
0.829	Intermediate Similarity	NPD2973	Approved
0.829	Intermediate Similarity	NPD2974	Approved
0.8256	Intermediate Similarity	NPD4580	Approved
0.8142	Intermediate Similarity	NPD3051	Approved
0.8095	Intermediate Similarity	NPD7311	Approved
0.8095	Intermediate Similarity	NPD7310	Approved
0.8095	Intermediate Similarity	NPD7313	Approved
0.8095	Intermediate Similarity	NPD7312	Approved
0.8053	Intermediate Similarity	NPD7309	Approved
0.7961	Intermediate Similarity	NPD7047	Phase 3
0.7861	Intermediate Similarity	NPD4481	Phase 3
0.7812	Intermediate Similarity	NPD4578	Approved
0.7812	Intermediate Similarity	NPD4577	Approved
0.7784	Intermediate Similarity	NPD4663	Approved
0.7736	Intermediate Similarity	NPD6997	Phase 2
0.7653	Intermediate Similarity	NPD7906	Approved
0.7579	Intermediate Similarity	NPD2898	Approved
0.7527	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.7366	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7343	Intermediate Similarity	NPD7497	Discontinued
0.731	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7306	Intermediate Similarity	NPD4575	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD6071	Discontinued
0.7249	Intermediate Similarity	NPD2563	Approved
0.7249	Intermediate Similarity	NPD2560	Approved
0.7231	Intermediate Similarity	NPD2163	Approved
0.7228	Intermediate Similarity	NPD1754	Clinical (unspecified phase)
0.7194	Intermediate Similarity	NPD3050	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD7667	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD5977	Approved
0.7158	Intermediate Similarity	NPD5978	Approved
0.7101	Intermediate Similarity	NPD4420	Approved
0.7097	Intermediate Similarity	NPD8404	Phase 2
0.7092	Intermediate Similarity	NPD3446	Phase 1
0.7059	Intermediate Similarity	NPD3640	Phase 3
0.7059	Intermediate Similarity	NPD5525	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD3641	Approved
0.7059	Intermediate Similarity	NPD3808	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD3639	Approved
0.7056	Intermediate Similarity	NPD7177	Discontinued
0.7044	Intermediate Similarity	NPD6040	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD7291	Discontinued
0.7	Intermediate Similarity	NPD7038	Approved
0.7	Intermediate Similarity	NPD4773	Phase 2
0.7	Intermediate Similarity	NPD7039	Approved
0.7	Intermediate Similarity	NPD4772	Phase 2
0.7	Intermediate Similarity	NPD6386	Approved
0.7	Intermediate Similarity	NPD6385	Approved
0.6995	Remote Similarity	NPD5038	Approved
0.6995	Remote Similarity	NPD7833	Phase 2
0.6995	Remote Similarity	NPD5037	Approved
0.6995	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD7831	Phase 2
0.6984	Remote Similarity	NPD824	Approved
0.6973	Remote Similarity	NPD5241	Discontinued
0.6967	Remote Similarity	NPD5005	Approved
0.6967	Remote Similarity	NPD5006	Approved
0.6963	Remote Similarity	NPD7577	Discontinued
0.6947	Remote Similarity	NPD1337	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD5036	Approved
0.6923	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD4361	Phase 2
0.6908	Remote Similarity	NPD4466	Phase 1
0.689	Remote Similarity	NPD5564	Approved
0.6884	Remote Similarity	NPD7701	Phase 2
0.6875	Remote Similarity	NPD4363	Phase 3
0.6875	Remote Similarity	NPD4360	Phase 2
0.6869	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6869	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6869	Remote Similarity	NPD6166	Phase 2
0.6866	Remote Similarity	NPD3823	Discontinued
0.6856	Remote Similarity	NPD3882	Suspended
0.685	Remote Similarity	NPD6042	Phase 2
0.685	Remote Similarity	NPD42	Phase 2
0.685	Remote Similarity	NPD5844	Phase 1
0.6845	Remote Similarity	NPD6836	Approved
0.6845	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.6837	Remote Similarity	NPD4666	Phase 3
0.6832	Remote Similarity	NPD5029	Approved
0.6832	Remote Similarity	NPD5031	Approved
0.6832	Remote Similarity	NPD5027	Approved
0.6831	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD3863	Clinical (unspecified phase)
0.6814	Remote Similarity	NPD8053	Approved
0.6814	Remote Similarity	NPD8054	Approved
0.6814	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.681	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD2420	Approved
0.6809	Remote Similarity	NPD2421	Approved
0.6806	Remote Similarity	NPD2649	Approved
0.6806	Remote Similarity	NPD2651	Approved
0.6798	Remote Similarity	NPD4954	Approved
0.6798	Remote Similarity	NPD5028	Approved
0.6798	Remote Similarity	NPD5034	Approved
0.6798	Remote Similarity	NPD36	Approved
0.6798	Remote Similarity	NPD4955	Approved
0.6798	Remote Similarity	NPD5026	Approved
0.6796	Remote Similarity	NPD3142	Approved
0.6796	Remote Similarity	NPD3140	Approved
0.6788	Remote Similarity	NPD6844	Discontinued
0.6788	Remote Similarity	NPD1934	Approved
0.6786	Remote Similarity	NPD5709	Phase 3
0.6779	Remote Similarity	NPD5968	Phase 3
0.6766	Remote Similarity	NPD5312	Approved
0.6766	Remote Similarity	NPD5313	Approved
0.6765	Remote Similarity	NPD5035	Approved
0.6753	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6749	Remote Similarity	NPD5030	Phase 2
0.6748	Remote Similarity	NPD8434	Phase 2
0.6739	Remote Similarity	NPD7922	Phase 1
0.6736	Remote Similarity	NPD7109	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD6873	Phase 2
0.6736	Remote Similarity	NPD7110	Phase 1
0.6733	Remote Similarity	NPD4956	Approved
0.6716	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD5032	Approved
0.6713	Remote Similarity	NPD7607	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD3110	Approved
0.6703	Remote Similarity	NPD3109	Approved
0.6702	Remote Similarity	NPD7427	Discontinued
0.6699	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD4584	Approved
0.6684	Remote Similarity	NPD5019	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD4078	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD7315	Approved
0.6667	Remote Similarity	NPD6667	Approved
0.6667	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5039	Approved
0.6667	Remote Similarity	NPD5494	Approved
0.6667	Remote Similarity	NPD6666	Approved
0.6667	Remote Similarity	NPD5773	Approved
0.6667	Remote Similarity	NPD8469	Approved
0.6667	Remote Similarity	NPD5772	Approved
0.6651	Remote Similarity	NPD4859	Phase 1
0.665	Remote Similarity	NPD5190	Phase 2
0.665	Remote Similarity	NPD8005	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD3647	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD4628	Phase 3
0.6636	Remote Similarity	NPD6776	Approved
0.6636	Remote Similarity	NPD6777	Approved
0.6636	Remote Similarity	NPD5457	Discontinued
0.6636	Remote Similarity	NPD6778	Approved
0.6636	Remote Similarity	NPD6779	Approved
0.6636	Remote Similarity	NPD8161	Suspended
0.6636	Remote Similarity	NPD6780	Approved
0.6636	Remote Similarity	NPD6782	Approved
0.6636	Remote Similarity	NPD6781	Approved
0.6634	Remote Similarity	NPD3818	Discontinued
0.6633	Remote Similarity	NPD8127	Discontinued
0.6632	Remote Similarity	NPD3455	Phase 2
0.6631	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6619	Remote Similarity	NPD7296	Approved
0.6616	Remote Similarity	NPD6862	Phase 2
0.6615	Remote Similarity	NPD7248	Discontinued
0.6608	Remote Similarity	NPD7279	Phase 2
0.6608	Remote Similarity	NPD7278	Phase 2
0.6606	Remote Similarity	NPD7827	Phase 1
0.6603	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6601	Remote Similarity	NPD4603	Phase 2
0.66	Remote Similarity	NPD5711	Approved
0.66	Remote Similarity	NPD5710	Approved
0.6599	Remote Similarity	NPD4947	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD5177	Phase 3
0.659	Remote Similarity	NPD8319	Approved
0.659	Remote Similarity	NPD8320	Phase 1

Structure

CID97086 OpenBabel06191715432D 21 25 0 0 1 0 0 0 0 0999 V2000 -4.0074 -1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 -1.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 2.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 -2.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5677 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 -0.8288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8500 -0.4144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6966 1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 -1.6577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4144 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 -0.8288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4144 -0.4144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5677 -0.8288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 2.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -2.0974 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 1 18 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 1 0 0 0 11 8 1 6 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 1 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 1 0 0 0 16 21 1 0 0 0 0 17 6 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	5359421
ChEMBL	CHEMBL1500
ZINC

Physicochemical Properties

Molecular Weight:	287.15
ALogP:	-1.0265
MLogP:	2.89
XLogP:	0.366
# Rotatable Bonds:	3
Polar Surface Area:	52.93
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	21

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