UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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Popular Name: 1-(2-chloro-6-methyl-pyrimidin-4-yl)azepane 1-(2-chloro-6-methyl-pyrimidin-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) 3.09 7.52 -6.53 0 3 0 29 225.723 1 ↓

Analogs

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Popular Name: 1-(6-chloro-2-methyl-pyrimidin-4-yl)azepane 1-(6-chloro-2-methyl-pyrimidin-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) 2.76 7.47 -4.83 0 3 0 29 225.723 1 ↓

Analogs

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Popular Name: 2-[[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]amino]ethanol 2-[[2-amino-6-(azepan-1-yl)pyrim…

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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) 1.02 3.63 -8.96 4 6 0 87 251.334 4 ↓
Lo Low (pH 4.5-6) 1.02 3.99 -25.91 5 6 1 89 252.342 4 ↓

Analogs

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Popular Name: 4-chloro-6-[(2R)-2-methylazepan-1-yl]pyrimidin-5-amine 4-chloro-6-[(2R)-2-methylazepan-…

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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) 2.41 5.69 -4.37 2 4 0 55 240.738 1 ↓

Analogs

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Popular Name: 4-chloro-6-[(2S)-2-methylazepan-1-yl]pyrimidin-5-amine 4-chloro-6-[(2S)-2-methylazepan-…

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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) 2.41 5.62 -4.39 2 4 0 55 240.738 1 ↓

Analogs

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Popular Name: (2R)-1-(2-chloropyrimidin-4-yl)-2-methyl-azepane (2R)-1-(2-chloropyrimidin-4-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) 2.98 6.61 -4.9 0 3 0 29 225.723 1 ↓

Analogs

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Popular Name: (2S)-1-(2-chloropyrimidin-4-yl)-2-methyl-azepane (2S)-1-(2-chloropyrimidin-4-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) 2.98 6.62 -4.9 0 3 0 29 225.723 1 ↓

Analogs

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Popular Name: (2R)-1-(6-chloropyrimidin-4-yl)-2-methyl-azepane (2R)-1-(6-chloropyrimidin-4-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) 3.00 7.29 -2.98 0 3 0 29 225.723 1 ↓

Analogs

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Popular Name: (2S)-1-(6-chloropyrimidin-4-yl)-2-methyl-azepane (2S)-1-(6-chloropyrimidin-4-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) 3.00 7.26 -2.99 0 3 0 29 225.723 1 ↓

Analogs

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Popular Name: (2S)-1-(2-chloro-6-methyl-pyrimidin-4-yl)-2-methyl-azepane (2S)-1-(2-chloro-6-methyl-pyrimi…

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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) 3.42 7.25 -4.93 0 3 0 29 239.75 1 ↓

Analogs

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Popular Name: (2R)-1-(2-chloro-6-methyl-pyrimidin-4-yl)-2-methyl-azepane (2R)-1-(2-chloro-6-methyl-pyrimi…

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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) 3.42 7.23 -4.92 0 3 0 29 239.75 1 ↓

Analogs

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Popular Name: (2S)-1-(6-chloro-5-methyl-pyrimidin-4-yl)-2-methyl-azepane (2S)-1-(6-chloro-5-methyl-pyrimi…

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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) 3.38 8.06 -3.93 0 3 0 29 239.75 1 ↓

Analogs

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Popular Name: (2R)-1-(6-chloro-5-methyl-pyrimidin-4-yl)-2-methyl-azepane (2R)-1-(6-chloro-5-methyl-pyrimi…

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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) 3.38 8.23 -3.95 0 3 0 29 239.75 1 ↓

Analogs

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Popular Name: (2S)-1-(6-chloro-2-methyl-pyrimidin-4-yl)-2-methyl-azepane (2S)-1-(6-chloro-2-methyl-pyrimi…

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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) 3.09 7.21 -3.29 0 3 0 29 239.75 1 ↓

Analogs

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Popular Name: (2R)-1-(6-chloro-2-methyl-pyrimidin-4-yl)-2-methyl-azepane (2R)-1-(6-chloro-2-methyl-pyrimi…

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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) 3.09 7.19 -3.25 0 3 0 29 239.75 1 ↓

Analogs

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Popular Name: 4-(azepan-1-yl)-6-methylsulfanyl-pyrimidine-5-carbonitrile 4-(azepan-1-yl)-6-methylsulfanyl…

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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 8.49 -4.91 0 4 0 53 248.355 2 ↓

Parameters Provided:

ring.id = 23324
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 = 23324 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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