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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-1-(cyclopropylamino)-3-[(3R)-3-methylthiomorpholin-4-yl]propan-2-ol (2R)-1-(cyclopropylamino)-3-[(3R…

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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) 0.56 1.91 -39.97 3 3 1 40 231.385 5 ↓
Lo Low (pH 4.5-6) 0.56 3.99 -104.02 4 3 2 41 232.393 5 ↓

Analogs

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Popular Name: (2R)-1-(cyclopropylamino)-3-[(3S)-3-methylthiomorpholin-4-yl]propan-2-ol (2R)-1-(cyclopropylamino)-3-[(3S…

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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) 0.56 2.27 -40.46 3 3 1 40 231.385 5 ↓
Lo Low (pH 4.5-6) 0.56 4.3 -105.55 4 3 2 41 232.393 5 ↓

Analogs

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Popular Name: N-[3-[(3R)-3-methylthiomorpholin-4-yl]propyl]cyclopropanamine N-[3-[(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) 1.48 5.09 -39.01 2 2 1 20 215.386 5 ↓
Lo Low (pH 4.5-6) 1.48 7.12 -104.32 3 2 2 21 216.394 5 ↓

Analogs

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Popular Name: N-[3-[(3S)-3-methylthiomorpholin-4-yl]propyl]cyclopropanamine N-[3-[(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) 1.48 5.09 -39 2 2 1 20 215.386 5 ↓
Lo Low (pH 4.5-6) 1.48 7.12 -104.25 3 2 2 21 216.394 5 ↓

Analogs

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Popular Name: N-[2,2-dimethyl-3-[(3R)-3-methylthiomorpholin-4-yl]propyl]cyclopropanamine N-[2,2-dimethyl-3-[(3R)-3-methyl…

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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 5.22 -38.65 2 2 1 20 243.44 5 ↓
Mid Mid (pH 6-8) 2.37 7.27 -100.78 3 2 2 21 244.448 5 ↓

Analogs

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

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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 5.33 -38.22 2 2 1 20 243.44 5 ↓
Mid Mid (pH 6-8) 2.37 7.41 -99.31 3 2 2 21 244.448 5 ↓

Analogs

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Popular Name: N-[(3S)-3-[(3R)-3-methylthiomorpholin-4-yl]butyl]cyclopropanamine N-[(3S)-3-[(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) 1.81 5.11 -38.56 2 2 1 20 229.413 5 ↓
Lo Low (pH 4.5-6) 1.81 7 -101.89 3 2 2 21 230.421 5 ↓

Analogs

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Popular Name: N-[(3S)-3-[(3S)-3-methylthiomorpholin-4-yl]butyl]cyclopropanamine N-[(3S)-3-[(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) 1.81 5.74 -38.75 2 2 1 20 229.413 5 ↓
Lo Low (pH 4.5-6) 1.81 7.42 -105.75 3 2 2 21 230.421 5 ↓

Analogs

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Popular Name: (2R)-1-(cyclopropylamino)-3-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]propan-2-ol (2R)-1-(cyclopropylamino)-3-[(2S…

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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) 0.96 2.75 -40.28 3 3 1 40 245.412 5 ↓
Lo Low (pH 4.5-6) 0.96 4.91 -107.32 4 3 2 41 246.42 5 ↓

Analogs

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Popular Name: (2R)-1-(cyclopropylamino)-3-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]propan-2-ol (2R)-1-(cyclopropylamino)-3-[(2S…

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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) 0.96 3.24 -40.3 3 3 1 40 245.412 5 ↓
Lo Low (pH 4.5-6) 0.96 4.98 -106.79 4 3 2 41 246.42 5 ↓

Analogs

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Popular Name: (2R)-1-(cyclopropylamino)-3-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]propan-2-ol (2R)-1-(cyclopropylamino)-3-[(2R…

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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) 0.96 3.23 -40.15 3 3 1 40 245.412 5 ↓
Lo Low (pH 4.5-6) 0.96 4.97 -106.69 4 3 2 41 246.42 5 ↓

Analogs

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Popular Name: N-[3-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]propyl]cyclopropanamine N-[3-[(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) 1.88 5.92 -39.44 2 2 1 20 229.413 5 ↓
Lo Low (pH 4.5-6) 1.88 8.04 -107.52 3 2 2 21 230.421 5 ↓

Analogs

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Popular Name: N-[3-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]propyl]cyclopropanamine N-[3-[(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) 1.88 6.4 -39.5 2 2 1 20 229.413 5 ↓
Lo Low (pH 4.5-6) 1.88 8.11 -106.76 3 2 2 21 230.421 5 ↓

Analogs

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Popular Name: N-[3-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]propyl]cyclopropanamine N-[3-[(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) 1.88 6.4 -39.51 2 2 1 20 229.413 5 ↓
Lo Low (pH 4.5-6) 1.88 8.1 -106.73 3 2 2 21 230.421 5 ↓

Analogs

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Popular Name: N-[(2S)-3-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]-2-methyl-propyl]cyclopropanamine N-[(2S)-3-[(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) 2.35 7.08 -38.64 2 2 1 20 243.44 5 ↓
Lo Low (pH 4.5-6) 2.35 8.75 -104.89 3 2 2 21 244.448 5 ↓

Analogs

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Popular Name: N-[(2S)-3-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-2-methyl-propyl]cyclopropanamine N-[(2S)-3-[(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) 2.35 7.54 -38.7 2 2 1 20 243.44 5 ↓
Lo Low (pH 4.5-6) 2.35 8.81 -104.35 3 2 2 21 244.448 5 ↓

Analogs

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Popular Name: N-[(2S)-3-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]-2-methyl-propyl]cyclopropanamine N-[(2S)-3-[(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) 2.35 7.4 -39.1 2 2 1 20 243.44 5 ↓
Lo Low (pH 4.5-6) 2.35 8.8 -104.32 3 2 2 21 244.448 5 ↓

Analogs

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Popular Name: N-[(3S)-3-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]butyl]cyclopropanamine N-[(3S)-3-[(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) 2.21 6.69 -38.74 2 2 1 20 243.44 5 ↓
Lo Low (pH 4.5-6) 2.21 8.38 -109.18 3 2 2 21 244.448 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-3-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]butyl]cyclopropanamine N-[(3S)-3-[(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) 2.21 7.08 -39.7 2 2 1 20 243.44 5 ↓
Lo Low (pH 4.5-6) 2.21 8.43 -107.95 3 2 2 21 244.448 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-3-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]butyl]cyclopropanamine N-[(3S)-3-[(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) 2.21 7.14 -39.38 2 2 1 20 243.44 5 ↓
Lo Low (pH 4.5-6) 2.21 8.43 -108.1 3 2 2 21 244.448 5 ↓

Parameters Provided:

ring.id = 230982
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 = 230982 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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