UCSF
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Analogs

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Popular Name: (3S,5S)-5-(2-naphthyl)pyrrolidin-3-ol (3S,5S)-5-(2-naphthyl)pyrrolidin…

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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 4.34 -42.72 3 2 1 37 214.288 1 ↓

Analogs

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Popular Name: (3S,5R)-5-(2-naphthyl)pyrrolidin-3-ol (3S,5R)-5-(2-naphthyl)pyrrolidin…

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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 4.32 -41.95 3 2 1 37 214.288 1 ↓

Analogs

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Popular Name: (3R,5S)-5-(2-naphthyl)pyrrolidin-3-ol (3R,5S)-5-(2-naphthyl)pyrrolidin…

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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 4.37 -41.34 3 2 1 37 214.288 1 ↓

Analogs

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Popular Name: (3R,5R)-5-(2-naphthyl)pyrrolidin-3-ol (3R,5R)-5-(2-naphthyl)pyrrolidin…

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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 4.33 -42.06 3 2 1 37 214.288 1 ↓

Analogs

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Popular Name: (2S,3S)-2-(6-methoxy-2-naphthyl)-1-methyl-pyrrolidin-3-amine (2S,3S)-2-(6-methoxy-2-naphthyl)…

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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) 2.14 4.65 -41.78 3 3 1 40 257.357 2 ↓

Analogs

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Popular Name: (2S,3R)-2-(6-methoxy-2-naphthyl)-1-methyl-pyrrolidin-3-amine (2S,3R)-2-(6-methoxy-2-naphthyl)…

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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) 2.14 4.5 -50.61 3 3 1 40 257.357 2 ↓

Analogs

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Popular Name: (2S,3S)-1-methyl-2-(2-naphthyl)pyrrolidin-3-amine (2S,3S)-1-methyl-2-(2-naphthyl)p…

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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) 2.10 5.36 -39.06 3 2 1 31 227.331 1 ↓

Analogs

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Popular Name: (2S,3R)-1-methyl-2-(2-naphthyl)pyrrolidin-3-amine (2S,3R)-1-methyl-2-(2-naphthyl)p…

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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) 2.10 5.2 -46.98 3 2 1 31 227.331 1 ↓

Analogs

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Popular Name: (2S,3S)-1-ethyl-2-(6-methoxy-2-naphthyl)pyrrolidin-3-amine (2S,3S)-1-ethyl-2-(6-methoxy-2-n…

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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) 2.51 5.5 -42.11 3 3 1 40 271.384 3 ↓
Lo Low (pH 4.5-6) 2.51 7.15 -35.64 3 3 1 40 271.384 3 ↓

Analogs

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Popular Name: (2S,3R)-1-ethyl-2-(6-methoxy-2-naphthyl)pyrrolidin-3-amine (2S,3R)-1-ethyl-2-(6-methoxy-2-n…

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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) 2.51 5.3 -51.2 3 3 1 40 271.384 3 ↓
Lo Low (pH 4.5-6) 2.51 6.85 -35.7 3 3 1 40 271.384 3 ↓

Analogs

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Popular Name: (2S,3S)-1-ethyl-2-(2-naphthyl)pyrrolidin-3-amine (2S,3S)-1-ethyl-2-(2-naphthyl)py…

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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) 2.48 6.2 -39.32 3 2 1 31 241.358 2 ↓
Lo Low (pH 4.5-6) 2.48 7.85 -32.79 3 2 1 30 241.358 2 ↓

Analogs

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Popular Name: (2S,3R)-1-ethyl-2-(2-naphthyl)pyrrolidin-3-amine (2S,3R)-1-ethyl-2-(2-naphthyl)py…

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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) 2.48 6.01 -47.52 3 2 1 31 241.358 2 ↓
Lo Low (pH 4.5-6) 2.48 7.55 -33.38 3 2 1 30 241.358 2 ↓

Analogs

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Popular Name: (2S,3S)-2-(6-methoxy-2-naphthyl)-1-propyl-pyrrolidin-3-amine (2S,3S)-2-(6-methoxy-2-naphthyl)…

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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) 3.01 6.25 -42.23 3 3 1 40 285.411 4 ↓
Lo Low (pH 4.5-6) 3.01 7.89 -36.04 3 3 1 40 285.411 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(6-methoxy-2-naphthyl)-1-propyl-pyrrolidin-3-amine (2S,3R)-2-(6-methoxy-2-naphthyl)…

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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) 3.01 6.05 -51.3 3 3 1 40 285.411 4 ↓
Lo Low (pH 4.5-6) 3.01 7.59 -36.21 3 3 1 40 285.411 4 ↓

Analogs

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Popular Name: (2S,3S)-2-(2-naphthyl)-1-propyl-pyrrolidin-3-amine (2S,3S)-2-(2-naphthyl)-1-propyl-…

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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 6.96 -39.44 3 2 1 31 255.385 3 ↓
Lo Low (pH 4.5-6) 2.98 8.6 -33.27 3 2 1 30 255.385 3 ↓

Analogs

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Popular Name: (2S,3R)-2-(2-naphthyl)-1-propyl-pyrrolidin-3-amine (2S,3R)-2-(2-naphthyl)-1-propyl-…

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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 6.75 -47.69 3 2 1 31 255.385 3 ↓
Lo Low (pH 4.5-6) 2.98 8.3 -33.87 3 2 1 30 255.385 3 ↓

Analogs

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Popular Name: (2S,3S)-1-isopropyl-2-(6-methoxy-2-naphthyl)pyrrolidin-3-amine (2S,3S)-1-isopropyl-2-(6-methoxy…

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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) 2.81 5.85 -42.28 3 3 1 40 285.411 3 ↓
Lo Low (pH 4.5-6) 2.81 7.45 -34.54 3 3 1 40 285.411 3 ↓

Analogs

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Popular Name: (2S,3R)-1-isopropyl-2-(6-methoxy-2-naphthyl)pyrrolidin-3-amine (2S,3R)-1-isopropyl-2-(6-methoxy…

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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) 2.81 5.82 -51.39 3 3 1 40 285.411 3 ↓
Lo Low (pH 4.5-6) 2.81 7.15 -34.68 3 3 1 40 285.411 3 ↓

Analogs

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Popular Name: (2S,3S)-1-isopropyl-2-(2-naphthyl)pyrrolidin-3-amine (2S,3S)-1-isopropyl-2-(2-naphthy…

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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) 2.78 6.55 -39.52 3 2 1 31 255.385 2 ↓
Lo Low (pH 4.5-6) 2.78 8.15 -31.77 3 2 1 30 255.385 2 ↓

Analogs

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Popular Name: (2S,3R)-1-isopropyl-2-(2-naphthyl)pyrrolidin-3-amine (2S,3R)-1-isopropyl-2-(2-naphthy…

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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) 2.78 6.52 -47.64 3 2 1 31 255.385 2 ↓
Lo Low (pH 4.5-6) 2.78 7.85 -32.42 3 2 1 30 255.385 2 ↓

Analogs

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Popular Name: (2S,3S)-1-tert-butyl-2-(2-naphthyl)pyrrolidin-3-amine (2S,3S)-1-tert-butyl-2-(2-naphth…

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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) 3.29 6.88 -41.33 3 2 1 31 269.412 2 ↓
Lo Low (pH 4.5-6) 3.29 8.31 -30.84 3 2 1 30 269.412 2 ↓

Analogs

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Popular Name: (2S,3R)-1-tert-butyl-2-(2-naphthyl)pyrrolidin-3-amine (2S,3R)-1-tert-butyl-2-(2-naphth…

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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) 3.29 6.59 -48.64 3 2 1 31 269.412 2 ↓
Lo Low (pH 4.5-6) 3.29 8.1 -30.87 3 2 1 30 269.412 2 ↓

Analogs

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Popular Name: (2S,3S)-1-isobutyl-2-(2-naphthyl)pyrrolidin-3-amine (2S,3S)-1-isobutyl-2-(2-naphthyl…

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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) 3.23 7.9 -39.73 3 2 1 31 269.412 3 ↓
Lo Low (pH 4.5-6) 3.23 9.47 -114.22 4 2 2 32 270.42 3 ↓
Lo Low (pH 4.5-6) 3.23 9.28 -32.98 3 2 1 30 269.412 3 ↓

Analogs

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Popular Name: (2S,3R)-1-isobutyl-2-(2-naphthyl)pyrrolidin-3-amine (2S,3R)-1-isobutyl-2-(2-naphthyl…

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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) 3.23 7.7 -47.85 3 2 1 31 269.412 3 ↓
Lo Low (pH 4.5-6) 3.23 9.2 -121.82 4 2 2 32 270.42 3 ↓
Lo Low (pH 4.5-6) 3.23 8.98 -33.42 3 2 1 30 269.412 3 ↓

Analogs

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Popular Name: (2S,3S)-1-(2-methoxyethyl)-2-(2-naphthyl)pyrrolidin-3-amine (2S,3S)-1-(2-methoxyethyl)-2-(2-…

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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) 2.09 5.29 -40.64 3 3 1 40 271.384 4 ↓

Analogs

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Popular Name: (2S,3R)-1-(2-methoxyethyl)-2-(2-naphthyl)pyrrolidin-3-amine (2S,3R)-1-(2-methoxyethyl)-2-(2-…

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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) 2.09 5.1 -50.34 3 3 1 40 271.384 4 ↓

Parameters Provided:

ring.id = 507808
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 = 507808 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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