UCSF
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Popular Name: 2-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyri 2-[(4S)-4-(4-fluorophenyl)-1-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.77 5.91 -21.41 2 8 0 95 409.421 5 ↓
Lo Low (pH 4.5-6) 1.77 6.31 -51.85 3 8 1 96 410.429 5 ↓

Analogs

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Popular Name: 2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyri 2-[(4R)-4-(4-fluorophenyl)-1-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.77 5.91 -20.65 2 8 0 95 409.421 5 ↓
Lo Low (pH 4.5-6) 1.77 6.32 -51.59 3 8 1 96 410.429 5 ↓

Analogs

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Popular Name: 2-[(4R)-1-allyl-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyrid 2-[(4R)-1-allyl-4-(2-chloropheny…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.88 7.89 -20.3 2 8 0 95 451.914 7 ↓
Lo Low (pH 4.5-6) 2.88 8.3 -51.26 3 8 1 96 452.922 7 ↓

Analogs

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Popular Name: 2-[(4S)-1-allyl-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyrid 2-[(4S)-1-allyl-4-(2-chloropheny…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.88 7.31 -22.92 2 8 0 95 451.914 7 ↓
Lo Low (pH 4.5-6) 2.88 7.71 -54.68 3 8 1 96 452.922 7 ↓

Analogs

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Popular Name: (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin- (2S)-2-[(4S)-1-ethyl-2,5-dioxo-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.65 8.52 -24.42 2 8 0 95 487.482 7 ↓
Lo Low (pH 4.5-6) 2.65 8.93 -54.64 3 8 1 96 488.49 7 ↓

Analogs

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Popular Name: (2S)-2-[(4R)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin- (2S)-2-[(4R)-1-ethyl-2,5-dioxo-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.65 8.52 -26.08 2 8 0 95 487.482 7 ↓
Lo Low (pH 4.5-6) 2.65 8.92 -55.02 3 8 1 96 488.49 7 ↓

Analogs

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Popular Name: (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin- (2R)-2-[(4S)-1-ethyl-2,5-dioxo-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.65 8.52 -28.48 2 8 0 95 487.482 7 ↓
Lo Low (pH 4.5-6) 2.65 8.93 -56.74 3 8 1 96 488.49 7 ↓

Analogs

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Popular Name: (2R)-2-[(4R)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin- (2R)-2-[(4R)-1-ethyl-2,5-dioxo-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.65 8.52 -26.54 2 8 0 95 487.482 7 ↓
Lo Low (pH 4.5-6) 2.65 8.92 -55.92 3 8 1 96 488.49 7 ↓

Analogs

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Popular Name: 2-[(4S)-1-ethyl-4-(3-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyrid 2-[(4S)-1-ethyl-4-(3-fluoropheny…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.12 6.79 -21.89 2 8 0 95 423.448 6 ↓
Lo Low (pH 4.5-6) 2.12 7.2 -52.67 3 8 1 96 424.456 6 ↓

Analogs

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Popular Name: 2-[(4R)-1-ethyl-4-(3-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyrid 2-[(4R)-1-ethyl-4-(3-fluoropheny…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.12 6.8 -22.05 2 8 0 95 423.448 6 ↓
Lo Low (pH 4.5-6) 2.12 7.2 -52.59 3 8 1 96 424.456 6 ↓

Analogs

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Popular Name: (2S)-2-[(4S)-1-allyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin- (2S)-2-[(4S)-1-allyl-2,5-dioxo-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.92 9.07 -23.68 2 8 0 95 499.493 8 ↓
Lo Low (pH 4.5-6) 2.92 9.47 -53.77 3 8 1 96 500.501 8 ↓

Analogs

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Popular Name: (2R)-2-[(4S)-1-allyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin- (2R)-2-[(4S)-1-allyl-2,5-dioxo-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.92 9.07 -27.46 2 8 0 95 499.493 8 ↓
Lo Low (pH 4.5-6) 2.92 9.47 -55.8 3 8 1 96 500.501 8 ↓

Analogs

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Popular Name: (2S)-2-[(4R)-1-allyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin- (2S)-2-[(4R)-1-allyl-2,5-dioxo-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.92 9.06 -25.7 2 8 0 95 499.493 8 ↓
Lo Low (pH 4.5-6) 2.92 9.47 -54.51 3 8 1 96 500.501 8 ↓

Analogs

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Popular Name: (2R)-2-[(4R)-1-allyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin- (2R)-2-[(4R)-1-allyl-2,5-dioxo-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.92 9.06 -25.86 2 8 0 95 499.493 8 ↓
Lo Low (pH 4.5-6) 2.92 9.46 -55.3 3 8 1 96 500.501 8 ↓

Parameters Provided:

ring.id = 20307
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 = 20307 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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