ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

21537816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chlorophenyl)methyl]-3-(3,4-diethoxyphenyl)-2,7-dimethyl-pyrazolo[1,5-a]pyrimidine-6-carboxami N-[(2-chlorophenyl)methyl]-3-(3,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.34	11.63	-14.24	1	7	0	78	478.98	8	↓ MOL2 SDF SMILES Flexibase

21537830

Analogs

15733072

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-diethoxyphenyl)-2,7-dimethyl-N-(p-tolylmethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide 3-(3,4-diethoxyphenyl)-2,7-dimet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.16	11.86	-13.88	1	7	0	78	458.562	8	↓ MOL2 SDF SMILES Flexibase

21537843

Analogs

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Popular Name: 3-(3,4-diethoxyphenyl)-2,7-dimethyl-N-(m-tolylmethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide 3-(3,4-diethoxyphenyl)-2,7-dimet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.14	11.85	-13.85	1	7	0	78	458.562	8	↓ MOL2 SDF SMILES Flexibase

21537845

Analogs

8604429

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-diethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-2,7-dimethyl-pyrazolo[1,5-a]pyrimidine-6-carboxam 3-(3,4-diethoxyphenyl)-N-[(2-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.72	10.58	-14.72	1	8	0	87	474.561	9	↓ MOL2 SDF SMILES Flexibase

21537847

Analogs

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Popular Name: 3-(3,4-diethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2,7-dimethyl-pyrazolo[1,5-a]pyrimidine-6-carboxami 3-(3,4-diethoxyphenyl)-N-[(4-flu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.87	11.26	-15.35	1	7	0	78	462.525	8	↓ MOL2 SDF SMILES Flexibase

21537859

Analogs

15733072

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-diethoxyphenyl)-N-[(4-ethoxyphenyl)methyl]-2,7-dimethyl-pyrazolo[1,5-a]pyrimidine-6-carboxami 3-(3,4-diethoxyphenyl)-N-[(4-eth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.14	11.78	-15.13	1	8	0	87	488.588	10	↓ MOL2 SDF SMILES Flexibase

21537861

Analogs

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Popular Name: 3-(3,4-diethoxyphenyl)-2,7-dimethyl-N-(o-tolylmethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide 3-(3,4-diethoxyphenyl)-2,7-dimet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.11	11.88	-13.72	1	7	0	78	458.562	8	↓ MOL2 SDF SMILES Flexibase

21537863

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-diethoxyphenyl)-N-[(3-fluorophenyl)methyl]-2,7-dimethyl-pyrazolo[1,5-a]pyrimidine-6-carboxami 3-(3,4-diethoxyphenyl)-N-[(3-flu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.85	11.26	-15.47	1	7	0	78	462.525	8	↓ MOL2 SDF SMILES Flexibase

21537865

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-diethoxyphenyl)-N-[(4-dimethylaminophenyl)methyl]-2,7-dimethyl-pyrazolo[1,5-a]pyrimidine-6-ca 3-(3,4-diethoxyphenyl)-N-[(4-dim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.81	11.67	-14.72	1	8	0	81	487.604	9	↓ MOL2 SDF SMILES Flexibase

21537876

Analogs

15733098

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2,7-dimethyl-3-(m-tolyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide N-benzyl-2,7-dimethyl-3-(m-tolyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.74	10.77	-11.63	1	5	0	59	370.456	4	↓ MOL2 SDF SMILES Flexibase

21537905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-ethoxyphenyl)methyl]-2,7-dimethyl-3-(m-tolyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide N-[(2-ethoxyphenyl)methyl]-2,7-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.12	11.43	-12.1	1	6	0	69	414.509	6	↓ MOL2 SDF SMILES Flexibase

21537924

Analogs

15733122

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-ethyl-2,7-dimethyl-3-phenyl-pyrazolo[1,5-a]pyrimidine-6-carboxamide N-benzyl-N-ethyl-2,7-dimethyl-3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	13.18	-11.39	0	5	0	51	384.483	5	↓ MOL2 SDF SMILES Flexibase

21537946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2,7-dimethyl-3-phenyl-pyrazolo[1,5-a]pyrimidine-6-carboxamide N-benzyl-2,7-dimethyl-3-phenyl-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	10.39	-11.35	1	5	0	59	356.429	4	↓ MOL2 SDF SMILES Flexibase

21537948

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-2,7-dimethyl-3-phenyl-pyrazolo[1,5-a]pyrimidine-6-carboxamide N-[(2-chlorophenyl)methyl]-2,7-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.94	10.83	-11.6	1	5	0	59	390.874	4	↓ MOL2 SDF SMILES Flexibase

21537950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,7-dimethyl-3-phenyl-N-(p-tolylmethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide 2,7-dimethyl-3-phenyl-N-(p-tolyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.76	11.13	-11.34	1	5	0	59	370.456	4	↓ MOL2 SDF SMILES Flexibase

21537958

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,7-dimethyl-3-phenyl-N-[(1R)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide 2,7-dimethyl-3-phenyl-N-[(1R)-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.87	11.26	-12.02	1	5	0	59	370.456	4	↓ MOL2 SDF SMILES Flexibase

21537960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,7-dimethyl-3-phenyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide 2,7-dimethyl-3-phenyl-N-[(1S)-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.87	11.26	-11.9	1	5	0	59	370.456	4	↓ MOL2 SDF SMILES Flexibase

21537996

Analogs

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Popular Name: N-[(4-ethoxyphenyl)methyl]-2,7-dimethyl-3-phenyl-pyrazolo[1,5-a]pyrimidine-6-carboxamide N-[(4-ethoxyphenyl)methyl]-2,7-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.74	10.7	-12.78	1	6	0	69	400.482	6	↓ MOL2 SDF SMILES Flexibase

21537997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,7-dimethyl-N-(o-tolylmethyl)-3-phenyl-pyrazolo[1,5-a]pyrimidine-6-carboxamide 2,7-dimethyl-N-(o-tolylmethyl)-3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.71	11.14	-11.19	1	5	0	59	370.456	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 90541
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 90541 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=90541&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "90541"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results