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Analogs

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Popular Name: N-[(2S)-3-methyl-2-thiomorpholino-butyl]cyclopropanamine N-[(2S)-3-methyl-2-thiomorpholin…

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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) 1.99 5.85 -37.16 2 2 1 20 229.413 5 ↓

Analogs

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Popular Name: N-[(2R)-3-methyl-2-thiomorpholino-butyl]cyclopropanamine N-[(2R)-3-methyl-2-thiomorpholin…

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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) 1.99 5.69 -37.5 2 2 1 20 229.413 5 ↓

Analogs

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Popular Name: N-[2-[(3R)-3-methylthiomorpholin-4-yl]ethyl]cyclopropanamine N-[2-[(3R)-3-methylthiomorpholin…

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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 4.31 -39.48 2 2 1 20 201.359 4 ↓
Lo Low (pH 4.5-6) 1.21 6.32 -113.58 3 2 2 21 202.367 4 ↓

Analogs

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Popular Name: N-[2-[(3S)-3-methylthiomorpholin-4-yl]ethyl]cyclopropanamine N-[2-[(3S)-3-methylthiomorpholin…

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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 4.31 -39.48 2 2 1 20 201.359 4 ↓
Lo Low (pH 4.5-6) 1.21 6.33 -113.56 3 2 2 21 202.367 4 ↓

Analogs

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Popular Name: N-[(2S)-2-[(3R)-3-methylthiomorpholin-4-yl]propyl]cyclopropanamine N-[(2S)-2-[(3R)-3-methylthiomorp…

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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) 1.54 5.15 -35.62 2 2 1 20 215.386 4 ↓
Lo Low (pH 4.5-6) 1.54 7.14 -106.7 3 2 2 21 216.394 4 ↓

Analogs

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Popular Name: N-[(2S)-2-[(3S)-3-methylthiomorpholin-4-yl]propyl]cyclopropanamine N-[(2S)-2-[(3S)-3-methylthiomorp…

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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) 1.54 5.24 -37.1 2 2 1 20 215.386 4 ↓
Lo Low (pH 4.5-6) 1.54 6.92 -112.63 3 2 2 21 216.394 4 ↓

Analogs

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Popular Name: N-[(2R)-3-methyl-2-[(3R)-3-methylthiomorpholin-4-yl]butyl]cyclopropanamine N-[(2R)-3-methyl-2-[(3R)-3-methy…

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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) 2.32 6.01 -37.68 2 2 1 20 243.44 5 ↓
Mid Mid (pH 6-8) 2.32 7.73 -113.89 3 2 2 21 244.448 5 ↓

Analogs

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Popular Name: N-[(2R)-3-methyl-2-[(3S)-3-methylthiomorpholin-4-yl]butyl]cyclopropanamine N-[(2R)-3-methyl-2-[(3S)-3-methy…

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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) 2.32 6.97 -35.63 2 2 1 20 243.44 5 ↓
Mid Mid (pH 6-8) 2.32 8.48 -106.54 3 2 2 21 244.448 5 ↓

Analogs

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Popular Name: N-[2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]ethyl]cyclopropanamine N-[2-[(2S,6R)-2,6-dimethylthiomo…

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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) 1.61 5.15 -39.83 2 2 1 20 215.386 4 ↓
Lo Low (pH 4.5-6) 1.61 7.25 -117.72 3 2 2 21 216.394 4 ↓

Analogs

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Popular Name: N-[2-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]ethyl]cyclopropanamine N-[2-[(2S,6S)-2,6-dimethylthiomo…

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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) 1.61 5.62 -39.96 2 2 1 20 215.386 4 ↓
Lo Low (pH 4.5-6) 1.61 7.32 -116.82 3 2 2 21 216.394 4 ↓

Analogs

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Popular Name: N-[2-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]ethyl]cyclopropanamine N-[2-[(2R,6R)-2,6-dimethylthiomo…

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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) 1.61 5.62 -40.04 2 2 1 20 215.386 4 ↓
Lo Low (pH 4.5-6) 1.61 7.31 -116.81 3 2 2 21 216.394 4 ↓

Analogs

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Popular Name: N-[(2S)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]propyl]cyclopropanamine N-[(2S)-2-[(2S,6R)-2,6-dimethylt…

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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) 1.94 6.15 -37.52 2 2 1 20 229.413 4 ↓
Lo Low (pH 4.5-6) 1.94 7.88 -117.42 3 2 2 21 230.421 4 ↓

Analogs

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Popular Name: N-[(2S)-2-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]propyl]cyclopropanamine N-[(2S)-2-[(2S,6S)-2,6-dimethylt…

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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) 1.94 6.66 -37.58 2 2 1 20 229.413 4 ↓
Lo Low (pH 4.5-6) 1.94 7.96 -114.16 3 2 2 21 230.421 4 ↓

Analogs

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Popular Name: N-[(2S)-2-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]propyl]cyclopropanamine N-[(2S)-2-[(2R,6R)-2,6-dimethylt…

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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) 1.94 6.65 -38.29 2 2 1 20 229.413 4 ↓
Lo Low (pH 4.5-6) 1.94 7.95 -115.66 3 2 2 21 230.421 4 ↓

Analogs

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Popular Name: N-[(2S)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]butyl]cyclopropanamine N-[(2S)-2-[(2S,6R)-2,6-dimethylt…

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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) 2.47 6.8 -37.61 2 2 1 20 243.44 5 ↓
Mid Mid (pH 6-8) 2.47 8.37 -118.35 3 2 2 21 244.448 5 ↓

Analogs

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Popular Name: N-[(2R)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]butyl]cyclopropanamine N-[(2R)-2-[(2S,6R)-2,6-dimethylt…

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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) 2.47 6.55 -38 2 2 1 20 243.44 5 ↓
Mid Mid (pH 6-8) 2.47 8.39 -118.59 3 2 2 21 244.448 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]butyl]cyclopropanamine N-[(2S)-2-[(2R,6R)-2,6-dimethylt…

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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) 2.47 7.26 -38.46 2 2 1 20 243.44 5 ↓
Mid Mid (pH 6-8) 2.47 8.39 -116.49 3 2 2 21 244.448 5 ↓

Analogs

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Popular Name: N-[(2R)-2-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]butyl]cyclopropanamine N-[(2R)-2-[(2R,6R)-2,6-dimethylt…

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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) 2.47 7.27 -37.45 2 2 1 20 243.44 5 ↓
Mid Mid (pH 6-8) 2.47 8.45 -115.21 3 2 2 21 244.448 5 ↓

Parameters Provided:

ring.id = 230946
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 = 230946 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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