UCSF
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Popular Name: N-[(1R)-1-(hydroxymethyl)-2-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)- N-[(1R)-1-(hydroxymethyl)-2-(2-m…

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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) -1.22 2.78 -15 2 8 0 99 347.419 4 ↓
Mid Mid (pH 6-8) -1.22 3.15 -36.65 3 8 1 100 348.427 4 ↓

Analogs

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Popular Name: N-[(1S)-1-(hydroxymethyl)-2-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)- N-[(1S)-1-(hydroxymethyl)-2-(2-m…

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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) -1.22 2.69 -13.51 2 8 0 99 347.419 4 ↓
Mid Mid (pH 6-8) -1.22 3.07 -41 3 8 1 100 348.427 4 ↓

Analogs

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Popular Name: 4,4,4-trifluoro-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)butan-1-one 4,4,4-trifluoro-1-(2-methyl-4-py…

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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) 1.75 9.35 -38.83 1 5 1 51 343.373 4 ↓
Mid Mid (pH 6-8) 1.75 8.96 -9.38 0 5 0 49 342.365 4 ↓

Analogs

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Popular Name: (3R)-1-[7-acetyl-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-ethyl-pyrrolidine-3 (3R)-1-[7-acetyl-2-(dimethylamin…

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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) 0.77 8.35 -17.39 1 8 0 82 360.462 4 ↓
Mid Mid (pH 6-8) 0.77 8.73 -41.78 2 8 1 83 361.47 4 ↓

Analogs

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Popular Name: (3S)-1-[7-acetyl-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-ethyl-pyrrolidine-3 (3S)-1-[7-acetyl-2-(dimethylamin…

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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) 0.77 8.35 -18.84 1 8 0 82 360.462 4 ↓
Mid Mid (pH 6-8) 0.77 8.73 -42.15 2 8 1 83 361.47 4 ↓

Analogs

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Popular Name: 4-[(3R)-3-isobutylpyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine 4-[(3R)-3-isobutylpyrrolidin-1-y…

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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) 2.38 7.56 -47.68 2 4 1 46 261.393 3 ↓
Hi High (pH 8-9.5) 2.38 6.2 -6.58 1 4 0 41 260.385 3 ↓

Analogs

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Popular Name: 4-[(3S)-3-isobutylpyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine 4-[(3S)-3-isobutylpyrrolidin-1-y…

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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) 2.38 7.55 -46.93 2 4 1 46 261.393 3 ↓
Hi High (pH 8-9.5) 2.38 6.19 -6.57 1 4 0 41 260.385 3 ↓

Analogs

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Popular Name: [(3S)-1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanol [(3S)-1-(5,6,7,8-tetrahydropyrid…

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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) 0.09 2.26 -47.79 3 5 1 66 235.311 2 ↓

Analogs

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Popular Name: [(3R)-1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanol [(3R)-1-(5,6,7,8-tetrahydropyrid…

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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) 0.09 2.25 -48.48 3 5 1 66 235.311 2 ↓

Parameters Provided:

ring.id = 29077
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 = 29077 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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