NPASS Natural Product

Natural Product: NPC310010

Natural Product ID:	NPC310010
Common Name:	Cortodoxone
IUPAC Name:	(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Synonyms:	11-Deoxycortisol; Cortexolone; Cortodoxone; SK&F-3050
Molecular Formula:	C21H30O4
Standard InCHIKey:	WHBHBVVOGNECLV-OBQKJFGGSA-N
Standard InCHI:	InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
Canonical SMILES:	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		DOI[10.1038/nbt.2488]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[3515819]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[8890720]
NPO20338	Mus musculus	Species	Muridae	Eukaryota		PMID[19425150]

Biological Activity

Activity Type	# Activity
AC50	3
IC50	2
Kd	1
Ki	1
Others	3
Potency	54

Activity Type	# Activity
Cell Line	1
Individual Protein	31
Organism	4
Others	28

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT894	Individual Protein	Corticosteroid binding globulin	Homo sapiens	Ki	=	13.18	nM	15139751
NPT895	Individual Protein	Testis-specific androgen-binding protein	Homo sapiens	Kd	=	36.31	nM	18330978
NPT900	Individual Protein	3-keto-steroid reductase	Homo sapiens	Inhibition	=	9.8	%	19772289
NPT900	Individual Protein	3-keto-steroid reductase	Homo sapiens	Inhibition	=	0	%	19772289
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	10000	nM	19734910
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	5	nM	PubChem BioAssay data set
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	6309.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	=	7943.3	nM	PubChem BioAssay data set
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT93	Individual Protein	Survival motor neuron protein	Homo sapiens	Potency	=	19952.6	nM	PubChem BioAssay data set
NPT794	Individual Protein	Endonuclease 4	Escherichia coli K-12	Potency	=	50118.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	=	12589.3	nM	PubChem BioAssay data set
NPT796	Individual Protein	Peripheral myelin protein 22	Homo sapiens	Potency	=	95283.4	nM	PubChem BioAssay data set
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	10000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	=	7079.5	nM	PubChem BioAssay data set
NPT58	Individual Protein	Bloom syndrome protein	Homo sapiens	Potency	=	2.8	nM	PubChem BioAssay data set
NPT95	Individual Protein	Muscarinic acetylcholine receptor M1	Rattus norvegicus	Potency	=	3981.1	nM	PubChem BioAssay data set
NPT95	Individual Protein	Muscarinic acetylcholine receptor M1	Rattus norvegicus	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	=	15848.9	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	25.1	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		4610.9	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		1636	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		25118.9	nM	PubChem BioAssay data set
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency		10000	nM	PubChem BioAssay data set
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency		39810.7	nM	PubChem BioAssay data set
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		31622.8	nM	PubChem BioAssay data set
NPT63	Individual Protein	Bromodomain adjacent to zinc finger domain protein 2B	Homo sapiens	Potency		707.9	nM	PubChem BioAssay data set
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency		29081	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		10691	nM	PubChem BioAssay data set
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		100000	nM	PubChem BioAssay data set
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency		42284.1	nM	PubChem BioAssay data set
NPT65	Cell Line	HepG2	Homo sapiens	Potency		35481.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		6309.6	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		4.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		10000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		16360.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		10593.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		21136	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		943.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		841.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		6007	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		26603.2	nM	PubChem BioAssay data set
NPT104	Individual Protein	Cerebroside-sulfatase	Homo sapiens	Potency		8492.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		10590.1	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		3.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		337.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		1508.9	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		4216.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		9439.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		33491.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		266	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		35481.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		11985.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		23914.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		8912.5	nM	PubChem BioAssay data set
NPT2632	Organism	Syrian golden hamster	Mesocricetus auratus	Inhibition	=	0	%	10.1039/C4MD00049H

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 NPC310010 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	119
0.1-0.2	746
0.2-0.3	3375
0.3-0.4	9092
0.4-0.5	7220
0.5-0.6	4181
0.6-0.7	4103
0.7-0.8	1792
0.8-0.85	195
0.85-0.9	51
0.9-0.95	13
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC326627
0.9651	High Similarity	NPC233118
0.9398	High Similarity	NPC237712
0.9398	High Similarity	NPC144258
0.9222	High Similarity	NPC18509
0.9176	High Similarity	NPC327115
0.9167	High Similarity	NPC329043
0.9167	High Similarity	NPC161423
0.9167	High Similarity	NPC58841
0.9167	High Similarity	NPC227064
0.9167	High Similarity	NPC321187
0.9157	High Similarity	NPC193347
0.908	High Similarity	NPC477943
0.908	High Similarity	NPC76879
0.9022	High Similarity	NPC144956
0.8977	High Similarity	NPC171441
0.8941	High Similarity	NPC214043
0.8941	High Similarity	NPC82902
0.8941	High Similarity	NPC85774
0.8901	High Similarity	NPC49371
0.8876	High Similarity	NPC185936
0.8876	High Similarity	NPC168027
0.8864	High Similarity	NPC474245
0.8864	High Similarity	NPC1015
0.8864	High Similarity	NPC31985
0.8851	High Similarity	NPC90652
0.8851	High Similarity	NPC317590
0.8837	High Similarity	NPC474218
0.8837	High Similarity	NPC469948
0.883	High Similarity	NPC87351
0.8817	High Similarity	NPC474720
0.8764	High Similarity	NPC129913
0.8764	High Similarity	NPC320026
0.875	High Similarity	NPC470417
0.8737	High Similarity	NPC311612
0.8736	High Similarity	NPC474732
0.8736	High Similarity	NPC474778
0.8736	High Similarity	NPC474733
0.8736	High Similarity	NPC31564
0.8736	High Similarity	NPC51014
0.8736	High Similarity	NPC145879
0.8736	High Similarity	NPC469994
0.8736	High Similarity	NPC20688
0.8721	High Similarity	NPC473246
0.869	High Similarity	NPC472478
0.8681	High Similarity	NPC111015
0.8681	High Similarity	NPC196485
0.8681	High Similarity	NPC245972
0.8652	High Similarity	NPC2983
0.8636	High Similarity	NPC472484
0.8636	High Similarity	NPC475740
0.8636	High Similarity	NPC472482
0.8636	High Similarity	NPC58063
0.8636	High Similarity	NPC472481
0.8636	High Similarity	NPC93778
0.8587	High Similarity	NPC472824
0.8587	High Similarity	NPC472932
0.8571	High Similarity	NPC474807
0.8557	High Similarity	NPC257353
0.8542	High Similarity	NPC111323
0.8539	High Similarity	NPC328539
0.8539	High Similarity	NPC328313
0.8523	High Similarity	NPC94666
0.8511	High Similarity	NPC147954
0.8506	High Similarity	NPC59453
0.8506	High Similarity	NPC221758
0.8495	Intermediate Similarity	NPC192428
0.8488	Intermediate Similarity	NPC151519
0.8488	Intermediate Similarity	NPC103486
0.8478	Intermediate Similarity	NPC8993
0.8471	Intermediate Similarity	NPC2482
0.8469	Intermediate Similarity	NPC185
0.8469	Intermediate Similarity	NPC44063
0.8462	Intermediate Similarity	NPC475806
0.8462	Intermediate Similarity	NPC473998
0.8462	Intermediate Similarity	NPC154101
0.8454	Intermediate Similarity	NPC137657
0.8444	Intermediate Similarity	NPC476733
0.8444	Intermediate Similarity	NPC305039
0.8444	Intermediate Similarity	NPC268406
0.8444	Intermediate Similarity	NPC26959
0.8444	Intermediate Similarity	NPC309603
0.8444	Intermediate Similarity	NPC32830
0.8444	Intermediate Similarity	NPC473999
0.8444	Intermediate Similarity	NPC186688
0.8444	Intermediate Similarity	NPC215029
0.8427	Intermediate Similarity	NPC96496
0.8427	Intermediate Similarity	NPC136948
0.8427	Intermediate Similarity	NPC136548
0.8421	Intermediate Similarity	NPC154072
0.8409	Intermediate Similarity	NPC470574
0.8409	Intermediate Similarity	NPC471224
0.8372	Intermediate Similarity	NPC121984
0.8372	Intermediate Similarity	NPC6434
0.837	Intermediate Similarity	NPC475255
0.837	Intermediate Similarity	NPC472930
0.837	Intermediate Similarity	NPC250575
0.837	Intermediate Similarity	NPC472942
0.837	Intermediate Similarity	NPC12722
0.8353	Intermediate Similarity	NPC472490
0.8353	Intermediate Similarity	NPC215843
0.8352	Intermediate Similarity	NPC48010
0.8351	Intermediate Similarity	NPC191892
0.8351	Intermediate Similarity	NPC247957
0.8351	Intermediate Similarity	NPC249187
0.8351	Intermediate Similarity	NPC117185
0.8333	Intermediate Similarity	NPC471722
0.8333	Intermediate Similarity	NPC472483
0.8333	Intermediate Similarity	NPC471941
0.8333	Intermediate Similarity	NPC44181
0.8315	Intermediate Similarity	NPC475022
0.8315	Intermediate Similarity	NPC72133
0.8315	Intermediate Similarity	NPC473168
0.8315	Intermediate Similarity	NPC222613
0.8315	Intermediate Similarity	NPC118648
0.83	Intermediate Similarity	NPC2766
0.83	Intermediate Similarity	NPC214644
0.8295	Intermediate Similarity	NPC472480
0.8295	Intermediate Similarity	NPC472265
0.8283	Intermediate Similarity	NPC58370
0.8283	Intermediate Similarity	NPC43285
0.828	Intermediate Similarity	NPC174051
0.828	Intermediate Similarity	NPC473172
0.828	Intermediate Similarity	NPC67831
0.8276	Intermediate Similarity	NPC320514
0.8265	Intermediate Similarity	NPC235889
0.8265	Intermediate Similarity	NPC72255
0.8261	Intermediate Similarity	NPC272746
0.8261	Intermediate Similarity	NPC131872
0.8261	Intermediate Similarity	NPC19114
0.8261	Intermediate Similarity	NPC262870
0.8247	Intermediate Similarity	NPC22388
0.8247	Intermediate Similarity	NPC477915
0.8242	Intermediate Similarity	NPC474704
0.8242	Intermediate Similarity	NPC119416
0.8242	Intermediate Similarity	NPC86319
0.8242	Intermediate Similarity	NPC472475
0.8242	Intermediate Similarity	NPC275740
0.8242	Intermediate Similarity	NPC472477
0.8242	Intermediate Similarity	NPC54689
0.8242	Intermediate Similarity	NPC475921
0.8242	Intermediate Similarity	NPC262043
0.8235	Intermediate Similarity	NPC82635
0.8229	Intermediate Similarity	NPC83709
0.8229	Intermediate Similarity	NPC15390
0.8222	Intermediate Similarity	NPC99909
0.8218	Intermediate Similarity	NPC235077
0.8211	Intermediate Similarity	NPC107243
0.8211	Intermediate Similarity	NPC57416
0.8211	Intermediate Similarity	NPC473161
0.8202	Intermediate Similarity	NPC6185
0.8202	Intermediate Similarity	NPC36350
0.8202	Intermediate Similarity	NPC474083
0.8202	Intermediate Similarity	NPC241512
0.8202	Intermediate Similarity	NPC29447
0.8202	Intermediate Similarity	NPC323765
0.8191	Intermediate Similarity	NPC472485
0.8191	Intermediate Similarity	NPC271195
0.8191	Intermediate Similarity	NPC469599
0.8191	Intermediate Similarity	NPC280725
0.8191	Intermediate Similarity	NPC473170
0.8182	Intermediate Similarity	NPC477852
0.8182	Intermediate Similarity	NPC181265
0.8182	Intermediate Similarity	NPC196528
0.8182	Intermediate Similarity	NPC60681
0.8172	Intermediate Similarity	NPC66429
0.8172	Intermediate Similarity	NPC152897
0.8172	Intermediate Similarity	NPC470376
0.8172	Intermediate Similarity	NPC243866
0.8172	Intermediate Similarity	NPC474736
0.8172	Intermediate Similarity	NPC470375
0.8161	Intermediate Similarity	NPC116797
0.8161	Intermediate Similarity	NPC55869
0.8161	Intermediate Similarity	NPC477372
0.8161	Intermediate Similarity	NPC147066
0.8152	Intermediate Similarity	NPC191684
0.8152	Intermediate Similarity	NPC126993
0.8152	Intermediate Similarity	NPC69622
0.8152	Intermediate Similarity	NPC85173
0.8137	Intermediate Similarity	NPC43775
0.8132	Intermediate Similarity	NPC193360
0.8132	Intermediate Similarity	NPC310752
0.8132	Intermediate Similarity	NPC292491
0.8132	Intermediate Similarity	NPC131470
0.8132	Intermediate Similarity	NPC143767
0.8125	Intermediate Similarity	NPC191565
0.8125	Intermediate Similarity	NPC235464
0.8125	Intermediate Similarity	NPC197386
0.8125	Intermediate Similarity	NPC166745
0.8119	Intermediate Similarity	NPC470257
0.8119	Intermediate Similarity	NPC304495
0.8118	Intermediate Similarity	NPC106078
0.8111	Intermediate Similarity	NPC472491
0.8111	Intermediate Similarity	NPC155011
0.8111	Intermediate Similarity	NPC195640
0.8111	Intermediate Similarity	NPC89077
0.8111	Intermediate Similarity	NPC472494
0.8105	Intermediate Similarity	NPC328162
0.8105	Intermediate Similarity	NPC249954
0.8105	Intermediate Similarity	NPC305483

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC310010 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	132
0.1-0.2	1209
0.2-0.3	3859
0.3-0.4	2737
0.4-0.5	701
0.5-0.6	166
0.6-0.7	150
0.7-0.8	89
0.8-0.85	70
0.85-0.9	30
0.9-0.95	17
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD4753	Phase 2
0.9432	High Similarity	NPD4629	Approved
0.9432	High Similarity	NPD5210	Approved
0.9398	High Similarity	NPD4197	Approved
0.9286	High Similarity	NPD5329	Approved
0.9222	High Similarity	NPD6084	Phase 2
0.9222	High Similarity	NPD4755	Approved
0.9222	High Similarity	NPD6083	Phase 2
0.9167	High Similarity	NPD3666	Approved
0.9167	High Similarity	NPD3665	Phase 1
0.9167	High Similarity	NPD3133	Approved
0.9157	High Similarity	NPD4221	Approved
0.9157	High Similarity	NPD4223	Phase 3
0.9022	High Similarity	NPD5285	Approved
0.9022	High Similarity	NPD4700	Approved
0.9022	High Similarity	NPD4696	Approved
0.9022	High Similarity	NPD5286	Approved
0.9	High Similarity	NPD5695	Phase 3
0.8953	High Similarity	NPD5280	Approved
0.8953	High Similarity	NPD4694	Approved
0.8953	High Similarity	NPD5690	Phase 2
0.8913	High Similarity	NPD5696	Approved
0.883	High Similarity	NPD4633	Approved
0.883	High Similarity	NPD5225	Approved
0.883	High Similarity	NPD5224	Approved
0.883	High Similarity	NPD5226	Approved
0.883	High Similarity	NPD5211	Phase 2
0.8778	High Similarity	NPD4202	Approved
0.8737	High Similarity	NPD5175	Approved
0.8737	High Similarity	NPD5174	Approved
0.8736	High Similarity	NPD4693	Phase 3
0.8736	High Similarity	NPD5205	Approved
0.8736	High Similarity	NPD4689	Approved
0.8736	High Similarity	NPD4138	Approved
0.8736	High Similarity	NPD4690	Approved
0.8736	High Similarity	NPD4688	Approved
0.8736	High Similarity	NPD5279	Phase 3
0.8723	High Similarity	NPD5223	Approved
0.8646	High Similarity	NPD5141	Approved
0.8557	High Similarity	NPD7128	Approved
0.8557	High Similarity	NPD4767	Approved
0.8557	High Similarity	NPD4768	Approved
0.8557	High Similarity	NPD6675	Approved
0.8557	High Similarity	NPD5739	Approved
0.8557	High Similarity	NPD6402	Approved
0.8542	High Similarity	NPD4754	Approved
0.8523	High Similarity	NPD3618	Phase 1
0.8506	High Similarity	NPD4786	Approved
0.8495	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.8495	Intermediate Similarity	NPD5221	Approved
0.8495	Intermediate Similarity	NPD5222	Approved
0.8495	Intermediate Similarity	NPD4697	Phase 3
0.8488	Intermediate Similarity	NPD3667	Approved
0.8469	Intermediate Similarity	NPD5701	Approved
0.8469	Intermediate Similarity	NPD5697	Approved
0.8452	Intermediate Similarity	NPD3617	Approved
0.8444	Intermediate Similarity	NPD6904	Approved
0.8444	Intermediate Similarity	NPD5328	Approved
0.8444	Intermediate Similarity	NPD6673	Approved
0.8444	Intermediate Similarity	NPD6080	Approved
0.8404	Intermediate Similarity	NPD5173	Approved
0.8391	Intermediate Similarity	NPD4788	Approved
0.8384	Intermediate Similarity	NPD7320	Approved
0.8384	Intermediate Similarity	NPD5128	Approved
0.8384	Intermediate Similarity	NPD6899	Approved
0.8384	Intermediate Similarity	NPD6881	Approved
0.8384	Intermediate Similarity	NPD4730	Approved
0.8384	Intermediate Similarity	NPD4729	Approved
0.8353	Intermediate Similarity	NPD4195	Approved
0.8333	Intermediate Similarity	NPD5737	Approved
0.8333	Intermediate Similarity	NPD6672	Approved
0.8315	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.83	Intermediate Similarity	NPD6013	Approved
0.83	Intermediate Similarity	NPD6014	Approved
0.83	Intermediate Similarity	NPD6012	Approved
0.83	Intermediate Similarity	NPD6373	Approved
0.83	Intermediate Similarity	NPD6372	Approved
0.8261	Intermediate Similarity	NPD5693	Phase 1
0.8261	Intermediate Similarity	NPD5281	Approved
0.8261	Intermediate Similarity	NPD6079	Approved
0.8261	Intermediate Similarity	NPD5284	Approved
0.8256	Intermediate Similarity	NPD4695	Discontinued
0.8218	Intermediate Similarity	NPD5250	Approved
0.8218	Intermediate Similarity	NPD5247	Approved
0.8218	Intermediate Similarity	NPD5248	Approved
0.8218	Intermediate Similarity	NPD6883	Approved
0.8218	Intermediate Similarity	NPD5249	Phase 3
0.8218	Intermediate Similarity	NPD7102	Approved
0.8218	Intermediate Similarity	NPD7290	Approved
0.8218	Intermediate Similarity	NPD5251	Approved
0.8218	Intermediate Similarity	NPD4634	Approved
0.82	Intermediate Similarity	NPD6011	Approved
0.8172	Intermediate Similarity	NPD5133	Approved
0.8152	Intermediate Similarity	NPD5692	Phase 3
0.8137	Intermediate Similarity	NPD6869	Approved
0.8137	Intermediate Similarity	NPD8130	Phase 1
0.8137	Intermediate Similarity	NPD5217	Approved
0.8137	Intermediate Similarity	NPD5216	Approved
0.8137	Intermediate Similarity	NPD6649	Approved
0.8137	Intermediate Similarity	NPD6847	Approved
0.8137	Intermediate Similarity	NPD6617	Approved
0.8137	Intermediate Similarity	NPD5215	Approved
0.8137	Intermediate Similarity	NPD6650	Approved
0.8111	Intermediate Similarity	NPD7334	Approved
0.8111	Intermediate Similarity	NPD6684	Approved
0.8111	Intermediate Similarity	NPD6098	Approved
0.8111	Intermediate Similarity	NPD7521	Approved
0.8111	Intermediate Similarity	NPD6409	Approved
0.8111	Intermediate Similarity	NPD7146	Approved
0.8111	Intermediate Similarity	NPD5330	Approved
0.8065	Intermediate Similarity	NPD5694	Approved
0.8065	Intermediate Similarity	NPD6050	Approved
0.8061	Intermediate Similarity	NPD5091	Approved
0.8058	Intermediate Similarity	NPD8297	Approved
0.8058	Intermediate Similarity	NPD6882	Approved
0.8039	Intermediate Similarity	NPD5135	Approved
0.8039	Intermediate Similarity	NPD5134	Clinical (unspecified phase)
0.8039	Intermediate Similarity	NPD5169	Approved
0.7961	Intermediate Similarity	NPD5127	Approved
0.7961	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7957	Intermediate Similarity	NPD4096	Approved
0.7955	Intermediate Similarity	NPD4139	Approved
0.7955	Intermediate Similarity	NPD4692	Approved
0.7935	Intermediate Similarity	NPD6903	Approved
0.7935	Intermediate Similarity	NPD5208	Approved
0.7935	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.7889	Intermediate Similarity	NPD3668	Phase 3
0.7831	Intermediate Similarity	NPD4747	Approved
0.783	Intermediate Similarity	NPD6274	Approved
0.7812	Intermediate Similarity	NPD6356	Clinical (unspecified phase)
0.781	Intermediate Similarity	NPD4632	Approved
0.7791	Intermediate Similarity	NPD3701	Clinical (unspecified phase)
0.7789	Intermediate Similarity	NPD6399	Phase 3
0.7745	Intermediate Similarity	NPD6412	Phase 2
0.7742	Intermediate Similarity	NPD4518	Approved
0.7738	Intermediate Similarity	NPD4243	Approved
0.7736	Intermediate Similarity	NPD5167	Approved
0.7717	Intermediate Similarity	NPD4519	Discontinued
0.7717	Intermediate Similarity	NPD4623	Approved
0.7711	Intermediate Similarity	NPD4137	Phase 3
0.7684	Intermediate Similarity	NPD7515	Phase 2
0.767	Intermediate Similarity	NPD5168	Approved
0.7629	Intermediate Similarity	NPD5654	Approved
0.7619	Intermediate Similarity	NPD4691	Approved
0.7615	Intermediate Similarity	NPD7100	Approved
0.7615	Intermediate Similarity	NPD4522	Approved
0.7615	Intermediate Similarity	NPD7101	Approved
0.7593	Intermediate Similarity	NPD6317	Approved
0.7593	Intermediate Similarity	NPD6009	Approved
0.7579	Intermediate Similarity	NPD5207	Approved
0.7558	Intermediate Similarity	NPD4785	Approved
0.7558	Intermediate Similarity	NPD4784	Approved
0.7545	Intermediate Similarity	NPD6054	Approved
0.7545	Intermediate Similarity	NPD6319	Approved
0.7545	Intermediate Similarity	NPD6059	Approved
0.7526	Intermediate Similarity	NPD6001	Approved
0.7523	Intermediate Similarity	NPD6313	Approved
0.7523	Intermediate Similarity	NPD6335	Approved
0.7523	Intermediate Similarity	NPD6314	Approved
0.7477	Intermediate Similarity	NPD6908	Approved
0.7477	Intermediate Similarity	NPD6016	Approved
0.7477	Intermediate Similarity	NPD6015	Approved
0.7477	Intermediate Similarity	NPD6909	Approved
0.7475	Intermediate Similarity	NPD5959	Approved
0.7474	Intermediate Similarity	NPD7285	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD6942	Approved
0.7471	Intermediate Similarity	NPD4190	Phase 3
0.7471	Intermediate Similarity	NPD5275	Approved
0.7471	Intermediate Similarity	NPD7339	Approved
0.7444	Intermediate Similarity	NPD7525	Registered
0.7412	Intermediate Similarity	NPD4789	Approved
0.7411	Intermediate Similarity	NPD5988	Approved
0.7411	Intermediate Similarity	NPD6370	Approved
0.7356	Intermediate Similarity	NPD4687	Approved
0.7356	Intermediate Similarity	NPD4058	Approved
0.7356	Intermediate Similarity	NPD5733	Approved
0.7347	Intermediate Similarity	NPD7748	Approved
0.7326	Intermediate Similarity	NPD5276	Approved
0.7321	Intermediate Similarity	NPD6291	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD5983	Phase 2
0.7308	Intermediate Similarity	NPD6008	Approved
0.7294	Intermediate Similarity	NPD3698	Phase 2
0.7281	Intermediate Similarity	NPD7492	Approved
0.7263	Intermediate Similarity	NPD4751	Clinical (unspecified phase)
0.7238	Intermediate Similarity	NPD6614	Approved
0.7234	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD3171	Clinical (unspecified phase)
0.7228	Intermediate Similarity	NPD7638	Approved
0.7217	Intermediate Similarity	NPD6616	Approved
0.7209	Intermediate Similarity	NPD4245	Approved
0.7209	Intermediate Similarity	NPD4244	Approved
0.7193	Intermediate Similarity	NPD7604	Phase 2
0.7182	Intermediate Similarity	NPD6868	Approved
0.7176	Intermediate Similarity	NPD3621	Clinical (unspecified phase)
0.7159	Intermediate Similarity	NPD6926	Approved
0.7159	Intermediate Similarity	NPD6924	Approved
0.7157	Intermediate Similarity	NPD7640	Approved
0.7157	Intermediate Similarity	NPD7639	Approved
0.7155	Intermediate Similarity	NPD7078	Approved
0.7155	Intermediate Similarity	NPD8293	Discontinued

Structure

CID310010 OpenBabel06191716122D 25 28 0 0 1 0 0 0 0 0999 V2000 3.3610 -0.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 -3.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 -2.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 -1.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 -0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 -1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 -1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2014 -3.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 -2.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0408 -2.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 -1.9392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5210 -1.4539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8406 -1.4544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -1.9387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8403 -0.4848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1219 2.2173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9117 -3.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7212 1.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 13 19 1 0 0 0 0 14 23 2 0 0 0 0 15 4 1 1 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 6 0 0 0 17 20 1 6 0 0 0 18 21 1 0 0 0 0 18 24 2 0 0 0 0 19 1 1 6 0 0 0 20 21 1 1 0 0 0 21 25 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	440707
ChEMBL	CHEMBL253144
ZINC

Physicochemical Properties

Molecular Weight:	346.21
ALogP:	-0.3553
MLogP:	3.33
XLogP:	2.427
# Rotatable Bonds:	6
Polar Surface Area:	74.6
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	25

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