ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

40339677

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-5-phenethyl-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-benzyloxyphenyl)-5-phe…

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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)	6.47	16.3	-12.72	1	5	0	58	485.587	8	↓ MOL2 SDF SMILES Flexibase

40339678

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-5-phenethyl-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-benzyloxyphenyl)-5-phe…

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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)	6.47	16.27	-13.39	1	5	0	58	485.587	8	↓ MOL2 SDF SMILES Flexibase

40339699

Analogs

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Popular Name: (4R)-4-(4-benzyloxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6- (4R)-4-(4-benzyloxyphenyl)-5-[2-…

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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)	6.52	15.6	-14.05	1	6	0	67	515.613	9	↓ MOL2 SDF SMILES Flexibase

40339700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6- (4S)-4-(4-benzyloxyphenyl)-5-[2-…

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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)	6.52	15.56	-14.42	1	6	0	67	515.613	9	↓ MOL2 SDF SMILES Flexibase

40339729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxy-3-methoxy-phenyl)-5-phenethyl-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-benzyloxy-3-methoxy-ph…

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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)	6.06	15.74	-12.32	1	6	0	67	515.613	9	↓ MOL2 SDF SMILES Flexibase

40339730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxy-3-methoxy-phenyl)-5-phenethyl-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-benzyloxy-3-methoxy-ph…

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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)	6.06	16.56	-14.61	1	6	0	67	515.613	9	↓ MOL2 SDF SMILES Flexibase

40339771

Analogs

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Popular Name: (4R)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-5-phenethyl-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4R)-4-[4-[(2-chlorophenyl)metho…

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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)	7.10	16.88	-11.37	1	5	0	58	520.032	8	↓ MOL2 SDF SMILES Flexibase

40339772

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-5-phenethyl-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4S)-4-[4-[(2-chlorophenyl)metho…

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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)	7.10	16.84	-12.02	1	5	0	58	520.032	8	↓ MOL2 SDF SMILES Flexibase

40339811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-phenethyl-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4R)-4-[4-[(4-chlorophenyl)metho…

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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)	7.14	16.82	-13.34	1	5	0	58	520.032	8	↓ MOL2 SDF SMILES Flexibase

40339812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-phenethyl-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4S)-4-[4-[(4-chlorophenyl)metho…

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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)	7.14	16.79	-13.72	1	5	0	58	520.032	8	↓ MOL2 SDF SMILES Flexibase

40341765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-5-phenethyl-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-benzyloxyphenyl)-5-phe…

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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)	6.91	17	-12.6	1	5	0	58	499.614	8	↓ MOL2 SDF SMILES Flexibase

40341766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-5-phenethyl-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-benzyloxyphenyl)-5-phe…

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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)	6.91	16.96	-13.08	1	5	0	58	499.614	8	↓ MOL2 SDF SMILES Flexibase

40341785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol (4R)-4-(4-benzyloxyphenyl)-5-[2-…

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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)	6.97	16.3	-13.86	1	6	0	67	529.64	9	↓ MOL2 SDF SMILES Flexibase

40341786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol (4S)-4-(4-benzyloxyphenyl)-5-[2-…

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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)	6.97	16.26	-14.2	1	6	0	67	529.64	9	↓ MOL2 SDF SMILES Flexibase

40341813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxy-3-methoxy-phenyl)-5-phenethyl-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-benzyloxy-3-methoxy-ph…

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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)	6.50	16.8	-12.68	1	6	0	67	529.64	9	↓ MOL2 SDF SMILES Flexibase

40341814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxy-3-methoxy-phenyl)-5-phenethyl-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-benzyloxy-3-methoxy-ph…

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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)	6.50	16.84	-13.94	1	6	0	67	529.64	9	↓ MOL2 SDF SMILES Flexibase

40343793

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-3-(4-chlorophenyl)-5-phenethyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-benzyloxyphenyl)-3-(4-…

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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)	7.14	16.82	-11.82	1	5	0	58	520.032	8	↓ MOL2 SDF SMILES Flexibase

40343794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-3-(4-chlorophenyl)-5-phenethyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-benzyloxyphenyl)-3-(4-…

Find On: PubMed — Wikipedia — Google

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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)	7.14	16.79	-12.79	1	5	0	58	520.032	8	↓ MOL2 SDF SMILES Flexibase

40345789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-3-(4-methoxyphenyl)-5-phenethyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-benzyloxyphenyl)-3-(4-…

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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)	6.52	15.62	-12.9	1	6	0	67	515.613	9	↓ MOL2 SDF SMILES Flexibase

40345790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-3-(4-methoxyphenyl)-5-phenethyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-benzyloxyphenyl)-3-(4-…

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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)	6.52	15.58	-13.55	1	6	0	67	515.613	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20819
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 = 20819 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20819&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": "20819"        

    });
</script>

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Structural Results Found: (before additional filtering)

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