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Popular Name: (2S)-2-[[cyclopropyl(ethyl)amino]methyl]cyclopentanone (2S)-2-[[cyclopropyl(ethyl)amino…

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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) 1.53 7.43 -29.65 1 2 1 22 182.287 4 ↓

Analogs

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Popular Name: (2R)-2-[[cyclopropyl(ethyl)amino]methyl]cyclopentanone (2R)-2-[[cyclopropyl(ethyl)amino…

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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) 1.53 7.07 -35.1 1 2 1 22 182.287 4 ↓

Analogs

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Popular Name: (2S)-2-[[cyclopropyl(methyl)amino]methyl]cyclopentanone (2S)-2-[[cyclopropyl(methyl)amin…

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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) 1.16 6.6 -35.71 1 2 1 22 168.26 3 ↓

Analogs

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Popular Name: (2R)-2-[[cyclopropyl(methyl)amino]methyl]cyclopentanone (2R)-2-[[cyclopropyl(methyl)amin…

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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) 1.16 6.61 -35.84 1 2 1 22 168.26 3 ↓

Analogs

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Popular Name: (2S)-2-[[cyclopropyl(propyl)amino]methyl]cyclopentanone (2S)-2-[[cyclopropyl(propyl)amin…

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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) 2.03 8.21 -29.95 1 2 1 22 196.314 5 ↓

Analogs

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Popular Name: (2R)-2-[[cyclopropyl(propyl)amino]methyl]cyclopentanone (2R)-2-[[cyclopropyl(propyl)amin…

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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) 2.03 8.02 -29.88 1 2 1 22 196.314 5 ↓

Analogs

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Popular Name: (2R)-2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]cyclopentanone (2R)-2-[[cyclopropyl(2,2,2-trifl…

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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) 2.08 5.56 -5.13 0 2 0 20 235.249 5 ↓
Lo Low (pH 4.5-6) 2.08 7.25 -39.12 1 2 1 22 236.257 5 ↓

Analogs

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Popular Name: (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]cyclopentanone (2S)-2-[[cyclopropyl(2,2,2-trifl…

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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) 2.08 5.57 -4.75 0 2 0 20 235.249 5 ↓
Lo Low (pH 4.5-6) 2.08 7.68 -37.02 1 2 1 22 236.257 5 ↓

Analogs

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Popular Name: (2S)-2-[[butyl(cyclopropyl)amino]methyl]cyclopentanone (2S)-2-[[butyl(cyclopropyl)amino…

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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) 2.59 8.98 -30.59 1 2 1 22 210.341 6 ↓

Analogs

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Popular Name: (2R)-2-[[butyl(cyclopropyl)amino]methyl]cyclopentanone (2R)-2-[[butyl(cyclopropyl)amino…

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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) 2.59 8.54 -36.25 1 2 1 22 210.341 6 ↓

Analogs

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Popular Name: (2S)-2-[[cyclopropyl(isobutyl)amino]methyl]cyclopentanone (2S)-2-[[cyclopropyl(isobutyl)am…

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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) 2.28 8.84 -29.98 1 2 1 22 210.341 5 ↓

Analogs

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Popular Name: (2R)-2-[[cyclopropyl(isobutyl)amino]methyl]cyclopentanone (2R)-2-[[cyclopropyl(isobutyl)am…

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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) 2.28 8.56 -29.51 1 2 1 22 210.341 5 ↓

Analogs

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Popular Name: (2S)-2-[[cyclopropyl(2-methoxyethyl)amino]methyl]cyclopentanone (2S)-2-[[cyclopropyl(2-methoxyet…

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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) 1.14 6.6 -31.82 1 3 1 31 212.313 6 ↓
Hi High (pH 8-9.5) 1.14 4.22 -4.74 0 3 0 30 211.305 6 ↓

Analogs

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Popular Name: (2R)-2-[[cyclopropyl(2-methoxyethyl)amino]methyl]cyclopentanone (2R)-2-[[cyclopropyl(2-methoxyet…

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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) 1.14 6.51 -29.36 1 3 1 31 212.313 6 ↓
Hi High (pH 8-9.5) 1.14 4.93 -5.16 0 3 0 30 211.305 6 ↓

Analogs

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Popular Name: (2R)-2-[[cyclopropyl(2-hydroxyethyl)amino]methyl]cyclopentanone (2R)-2-[[cyclopropyl(2-hydroxyet…

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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) 0.52 4.01 -31.57 2 3 1 42 198.286 5 ↓
Hi High (pH 8-9.5) 0.52 2.37 -6.1 1 3 0 41 197.278 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[cyclopropyl(2-hydroxyethyl)amino]methyl]cyclopentanone (2S)-2-[[cyclopropyl(2-hydroxyet…

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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) 0.52 4.18 -31.91 2 3 1 42 198.286 5 ↓
Hi High (pH 8-9.5) 0.52 1.91 -5.55 1 3 0 41 197.278 5 ↓

Parameters Provided:

ring.id = 115842
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 = 115842 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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