UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(1R)-1-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one 2-[(1R)-1-[4-(2,2-difluoroethyl)…

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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) 2.27 4.42 -12.68 1 5 0 52 356.442 4 ↓
Mid Mid (pH 6-8) 2.27 6.84 -45.02 2 5 1 53 357.45 4 ↓

Analogs

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Popular Name: 2-[(1S)-1-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one 2-[(1S)-1-[4-(2,2-difluoroethyl)…

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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) 2.27 4.41 -11.71 1 5 0 52 356.442 4 ↓
Mid Mid (pH 6-8) 2.27 6.51 -45.54 2 5 1 53 357.45 4 ↓

Analogs

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Popular Name: 2-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-5,6-dimethyl-1H-thieno[2,3-d]pyrimidin-4-one 2-[[(2S,6R)-2,6-dimethylpiperazi…

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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) 1.21 4.27 -45.73 3 5 1 66 307.443 2 ↓
Hi High (pH 8-9.5) 1.21 2.95 -9.82 2 5 0 61 306.435 2 ↓

Analogs

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Popular Name: 2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-5,6-dimethyl-1H-thieno[2,3-d]pyrimidin-4-one 2-[[(2S,6S)-2,6-dimethylpiperazi…

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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) 1.21 4.16 -48.32 3 5 1 66 307.443 2 ↓
Hi High (pH 8-9.5) 1.21 3 -9.67 2 5 0 61 306.435 2 ↓

Analogs

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Popular Name: 2-[[(2R,6R)-2,6-dimethylpiperazin-1-yl]methyl]-5,6-dimethyl-1H-thieno[2,3-d]pyrimidin-4-one 2-[[(2R,6R)-2,6-dimethylpiperazi…

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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) 1.21 4.13 -48.8 3 5 1 66 307.443 2 ↓
Hi High (pH 8-9.5) 1.21 2.97 -9.82 2 5 0 61 306.435 2 ↓

Analogs

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Popular Name: 2-[4-[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetonitrile 2-[4-[(1R)-1-(5,6-dimethyl-4-oxo…

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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) 1.49 3.75 -13.68 1 6 0 76 331.445 3 ↓
Mid Mid (pH 6-8) 1.49 6.16 -54.76 2 6 1 77 332.453 3 ↓

Analogs

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Popular Name: 2-[4-[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetonitrile 2-[4-[(1S)-1-(5,6-dimethyl-4-oxo…

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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) 1.49 3.75 -15.64 1 6 0 76 331.445 3 ↓
Mid Mid (pH 6-8) 1.49 5.86 -55.59 2 6 1 77 332.453 3 ↓

Analogs

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Popular Name: 5-methyl-4-oxo-2-(piperazin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylic 5-methyl-4-oxo-2-(piperazin-1-yl…

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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) 0.14 3.11 -85.77 3 7 0 106 308.363 3 ↓
Hi High (pH 8-9.5) 0.14 1.76 -54.54 2 7 -1 101 307.355 3 ↓

Parameters Provided:

ring.id = 67640
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 = 67640 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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