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Analogs

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Popular Name: [3-[(3R)-3-methylthiomorpholin-4-yl]pyrazin-2-yl]methanamine [3-[(3R)-3-methylthiomorpholin-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) 0.60 2.48 -43.58 3 4 1 57 225.341 2 ↓
Hi High (pH 8-9.5) 0.60 2.2 -5.05 2 4 0 55 224.333 2 ↓

Analogs

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Popular Name: [3-[(3S)-3-methylthiomorpholin-4-yl]pyrazin-2-yl]methanamine [3-[(3S)-3-methylthiomorpholin-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) 0.60 2.56 -47.58 3 4 1 57 225.341 2 ↓
Hi High (pH 8-9.5) 0.60 2.18 -5 2 4 0 55 224.333 2 ↓

Analogs

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Popular Name: 3-[(3R)-3-methylthiomorpholin-4-yl]pyrazine-2-carboxamidine 3-[(3R)-3-methylthiomorpholin-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) -0.20 1.93 -33.71 4 5 1 81 238.34 2 ↓
Mid Mid (pH 6-8) -0.20 3 -5.6 3 5 0 79 237.332 2 ↓

Analogs

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Popular Name: 3-[(3S)-3-methylthiomorpholin-4-yl]pyrazine-2-carboxamidine 3-[(3S)-3-methylthiomorpholin-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) -0.20 1.92 -33.98 4 5 1 81 238.34 2 ↓
Mid Mid (pH 6-8) -0.20 2.92 -5.67 3 5 0 79 237.332 2 ↓

Analogs

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Popular Name: 3-[(3R)-3-methylthiomorpholin-4-yl]pyrazine-2-carbothioamide 3-[(3R)-3-methylthiomorpholin-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) 1.21 3.59 -9.07 2 4 0 55 254.384 2 ↓

Analogs

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Popular Name: 3-[(3S)-3-methylthiomorpholin-4-yl]pyrazine-2-carbothioamide 3-[(3S)-3-methylthiomorpholin-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) 1.21 3.65 -9.07 2 4 0 55 254.384 2 ↓

Analogs

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Popular Name: (3R)-4-(6-chloropyrazin-2-yl)-3-methyl-thiomorpholine (3R)-4-(6-chloropyrazin-2-yl)-3-…

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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) 1.98 4.51 -3.96 0 3 0 29 229.736 1 ↓

Analogs

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Popular Name: (3S)-4-(6-chloropyrazin-2-yl)-3-methyl-thiomorpholine (3S)-4-(6-chloropyrazin-2-yl)-3-…

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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) 1.98 4.52 -3.95 0 3 0 29 229.736 1 ↓

Analogs

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Popular Name: (3R)-4-(3-chloropyrazin-2-yl)-3-methyl-thiomorpholine (3R)-4-(3-chloropyrazin-2-yl)-3-…

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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) 1.98 4.81 -5.58 0 3 0 29 229.736 1 ↓

Analogs

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Popular Name: (3S)-4-(3-chloropyrazin-2-yl)-3-methyl-thiomorpholine (3S)-4-(3-chloropyrazin-2-yl)-3-…

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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) 1.98 4.81 -5.57 0 3 0 29 229.736 1 ↓

Analogs

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Popular Name: [3-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]pyrazin-2-yl]methanamine [3-[(2S,6R)-2,6-dimethylthiomorp…

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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) 0.99 3.66 -47.93 3 4 1 57 239.368 2 ↓
Hi High (pH 8-9.5) 0.99 3.29 -6.08 2 4 0 55 238.36 2 ↓

Analogs

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Popular Name: [3-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]pyrazin-2-yl]methanamine [3-[(2S,6S)-2,6-dimethylthiomorp…

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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) 0.99 4.2 -47.17 3 4 1 57 239.368 2 ↓
Hi High (pH 8-9.5) 0.99 3.8 -5.42 2 4 0 55 238.36 2 ↓

Analogs

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Popular Name: [3-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]pyrazin-2-yl]methanamine [3-[(2R,6R)-2,6-dimethylthiomorp…

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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) 0.99 4.08 -47.21 3 4 1 57 239.368 2 ↓
Hi High (pH 8-9.5) 0.99 3.7 -5.45 2 4 0 55 238.36 2 ↓

Analogs

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Popular Name: (2S,6R)-4-(3-chloropyrazin-2-yl)-2,6-dimethyl-thiomorpholine (2S,6R)-4-(3-chloropyrazin-2-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) 2.37 6.05 -5.72 0 3 0 29 243.763 1 ↓

Analogs

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Popular Name: (2S,6S)-4-(3-chloropyrazin-2-yl)-2,6-dimethyl-thiomorpholine (2S,6S)-4-(3-chloropyrazin-2-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) 2.37 6.53 -5.23 0 3 0 29 243.763 1 ↓

Analogs

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Popular Name: (2R,6R)-4-(3-chloropyrazin-2-yl)-2,6-dimethyl-thiomorpholine (2R,6R)-4-(3-chloropyrazin-2-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) 2.37 6.51 -5.21 0 3 0 29 243.763 1 ↓

Analogs

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Popular Name: (2S,6R)-4-(6-chloropyrazin-2-yl)-2,6-dimethyl-thiomorpholine (2S,6R)-4-(6-chloropyrazin-2-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) 2.37 6.06 -4.81 0 3 0 29 243.763 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-4-(6-chloropyrazin-2-yl)-2,6-dimethyl-thiomorpholine (2S,6S)-4-(6-chloropyrazin-2-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) 2.37 6.34 -4.69 0 3 0 29 243.763 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-4-(6-chloropyrazin-2-yl)-2,6-dimethyl-thiomorpholine (2R,6R)-4-(6-chloropyrazin-2-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) 2.37 6.31 -4.49 0 3 0 29 243.763 1 ↓

Parameters Provided:

ring.id = 445168
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 = 445168 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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