UCSF
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Analogs

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Popular Name: (3R)-1-[(2R)-2-(aminomethyl)tetralin-2-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[(2R)-2-(aminomethyl)tetr…

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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) 1.67 5.86 -104.85 4 3 2 35 275.44 3 ↓
Hi High (pH 8-9.5) 1.67 3.43 -40.67 3 3 1 34 274.432 3 ↓
Mid Mid (pH 6-8) 1.67 5.46 -124.08 4 3 2 35 275.44 3 ↓

Analogs

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Popular Name: (3S)-1-[(2R)-2-(aminomethyl)tetralin-2-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(2R)-2-(aminomethyl)tetr…

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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) 1.67 5.88 -96.07 4 3 2 35 275.44 3 ↓
Hi High (pH 8-9.5) 1.67 3.5 -42.1 3 3 1 34 274.432 3 ↓
Mid Mid (pH 6-8) 1.67 5.44 -126.88 4 3 2 35 275.44 3 ↓

Analogs

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Popular Name: (3R)-1-[(1S,2R)-1-amino-6-methoxy-tetralin-2-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[(1S,2R)-1-amino-6-methox…

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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) 0.14 4.76 -37.98 3 4 1 43 290.431 3 ↓
Hi High (pH 8-9.5) 0.14 2.36 -3.8 2 4 0 42 289.423 3 ↓
Mid Mid (pH 6-8) 0.14 5.16 -106.26 4 4 2 45 291.439 3 ↓

Analogs

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Popular Name: (3S)-1-[(1S,2R)-1-amino-6-methoxy-tetralin-2-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1S,2R)-1-amino-6-methox…

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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) 0.14 4.76 -38.38 3 4 1 43 290.431 3 ↓
Hi High (pH 8-9.5) 0.14 2.36 -3.76 2 4 0 42 289.423 3 ↓
Mid Mid (pH 6-8) 0.14 5.16 -104.21 4 4 2 45 291.439 3 ↓

Analogs

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Popular Name: (3R)-1-[(1S,2R)-1-aminotetralin-2-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[(1S,2R)-1-aminotetralin-…

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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) 0.10 5.49 -36.02 3 3 1 34 260.405 2 ↓
Hi High (pH 8-9.5) 0.10 3.09 -2.42 2 3 0 32 259.397 2 ↓
Mid Mid (pH 6-8) 0.10 5.75 -92.9 4 3 2 35 261.413 2 ↓

Analogs

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Popular Name: (3S)-1-[(1S,2R)-1-aminotetralin-2-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1S,2R)-1-aminotetralin-…

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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) 0.10 5.46 -36.12 3 3 1 34 260.405 2 ↓
Hi High (pH 8-9.5) 0.10 3.06 -2.43 2 3 0 32 259.397 2 ↓
Mid Mid (pH 6-8) 0.10 5.86 -100.13 4 3 2 35 261.413 2 ↓

Analogs

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Popular Name: (3S)-1-[(1R,2S)-1-(ethylamino)tetralin-2-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1R,2S)-1-(ethylamino)te…

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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) 2.73 7.44 -36.21 2 3 1 20 288.459 4 ↓
Hi High (pH 8-9.5) 2.73 5.05 -2.32 1 3 0 19 287.451 4 ↓
Hi High (pH 8-9.5) 2.73 6.87 -35.68 2 3 1 20 288.459 4 ↓

Analogs

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Popular Name: (3S)-1-[(1S,2S)-1-(ethylamino)tetralin-2-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1S,2S)-1-(ethylamino)te…

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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) 2.73 6.35 -35.58 2 3 1 20 288.459 4 ↓
Hi High (pH 8-9.5) 2.73 7.27 -33.14 2 3 1 23 288.459 4 ↓
Hi High (pH 8-9.5) 2.73 3.96 -1.62 1 3 0 19 287.451 4 ↓

Analogs

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Popular Name: (3S)-1-[(1R,2R)-1-(ethylamino)tetralin-2-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1R,2R)-1-(ethylamino)te…

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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) 2.73 7.62 -37.42 2 3 1 20 288.459 4 ↓
Hi High (pH 8-9.5) 2.73 5.22 -1.35 1 3 0 19 287.451 4 ↓
Hi High (pH 8-9.5) 2.73 7.09 -33.61 2 3 1 23 288.459 4 ↓

Analogs

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Popular Name: (3S)-1-[(1S,2R)-1-(ethylamino)tetralin-2-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1S,2R)-1-(ethylamino)te…

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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) 2.73 7.6 -34.08 2 3 1 20 288.459 4 ↓
Hi High (pH 8-9.5) 2.73 5.8 -32.1 2 3 1 23 288.459 4 ↓
Hi High (pH 8-9.5) 2.73 6.86 -31.82 2 3 1 20 288.459 4 ↓

Analogs

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Popular Name: (3S)-N,N-dimethyl-1-[(1R,2S)-1-(methylamino)tetralin-2-yl]pyrrolidin-3-amine (3S)-N,N-dimethyl-1-[(1R,2S)-1-(…

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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) 2.36 7.37 -88.4 3 3 2 24 275.44 3 ↓
Hi High (pH 8-9.5) 2.36 4.04 -2.27 1 3 0 19 273.424 3 ↓
Hi High (pH 8-9.5) 2.36 5.96 -35.46 2 3 1 20 274.432 3 ↓

Analogs

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Popular Name: (3S)-N,N-dimethyl-1-[(1S,2S)-1-(methylamino)tetralin-2-yl]pyrrolidin-3-amine (3S)-N,N-dimethyl-1-[(1S,2S)-1-(…

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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) 2.36 8.78 -92.37 3 3 2 24 275.44 3 ↓
Hi High (pH 8-9.5) 2.36 3.03 -1.78 1 3 0 19 273.424 3 ↓
Hi High (pH 8-9.5) 2.36 5.56 -34.95 2 3 1 20 274.432 3 ↓

Analogs

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Popular Name: (3S)-N,N-dimethyl-1-[(1R,2R)-1-(methylamino)tetralin-2-yl]pyrrolidin-3-amine (3S)-N,N-dimethyl-1-[(1R,2R)-1-(…

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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) 2.36 8.61 -89.95 3 3 2 24 275.44 3 ↓
Hi High (pH 8-9.5) 2.36 4.31 -1.53 1 3 0 19 273.424 3 ↓
Hi High (pH 8-9.5) 2.36 6.24 -32.78 2 3 1 20 274.432 3 ↓

Analogs

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Popular Name: (3S)-N,N-dimethyl-1-[(1S,2R)-1-(methylamino)tetralin-2-yl]pyrrolidin-3-amine (3S)-N,N-dimethyl-1-[(1S,2R)-1-(…

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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) 2.36 7.38 -94.04 3 3 2 24 275.44 3 ↓
Hi High (pH 8-9.5) 2.36 4.35 -1.57 1 3 0 19 273.424 3 ↓
Hi High (pH 8-9.5) 2.36 5.95 -31.55 2 3 1 20 274.432 3 ↓

Analogs

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Popular Name: (1S,2R)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-methoxy-tetralin-1-ol (1S,2R)-2-[(3R)-3-(dimethylamino…

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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) 1.84 3.99 -35.85 2 4 1 37 291.415 3 ↓
Mid Mid (pH 6-8) 1.84 4.1 -38.67 2 4 1 37 291.415 3 ↓
Lo Low (pH 4.5-6) 1.84 6.39 -109.3 3 4 2 38 292.423 3 ↓

Analogs

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Popular Name: (1S,2R)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methoxy-tetralin-1-ol (1S,2R)-2-[(3S)-3-(dimethylamino…

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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) 1.84 4.08 -36.02 2 4 1 37 291.415 3 ↓
Mid Mid (pH 6-8) 1.84 4.06 -37.46 2 4 1 37 291.415 3 ↓
Lo Low (pH 4.5-6) 1.84 6.48 -109.71 3 4 2 38 292.423 3 ↓

Analogs

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Popular Name: (1S,2R)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]tetralin-1-ol (1S,2R)-2-[(3R)-3-(dimethylamino…

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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) 1.80 4.69 -32.99 2 3 1 28 261.389 2 ↓
Mid Mid (pH 6-8) 1.80 4.8 -36.81 2 3 1 28 261.389 2 ↓
Lo Low (pH 4.5-6) 1.80 7.09 -106.2 3 3 2 29 262.397 2 ↓

Analogs

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Popular Name: (1S,2R)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]tetralin-1-ol (1S,2R)-2-[(3S)-3-(dimethylamino…

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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) 1.80 4.78 -33.15 2 3 1 28 261.389 2 ↓
Mid Mid (pH 6-8) 1.80 4.76 -35.58 2 3 1 28 261.389 2 ↓
Lo Low (pH 4.5-6) 1.80 7.18 -106.23 3 3 2 29 262.397 2 ↓

Analogs

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Popular Name: (1S,2R)-2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]tetralin-1-ol (1S,2R)-2-[(3R)-3-(diethylamino)…

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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) 2.55 6.11 -33.63 2 3 1 28 289.443 4 ↓
Mid Mid (pH 6-8) 2.55 5.83 -34.68 2 3 1 28 289.443 4 ↓
Lo Low (pH 4.5-6) 2.55 8.14 -106.68 3 3 2 29 290.451 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[(3S)-3-(diethylamino)pyrrolidin-1-yl]tetralin-1-ol (1S,2R)-2-[(3S)-3-(diethylamino)…

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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) 2.55 6.01 -33.53 2 3 1 28 289.443 4 ↓
Mid Mid (pH 6-8) 2.55 5.82 -34.34 2 3 1 28 289.443 4 ↓
Lo Low (pH 4.5-6) 2.55 8.17 -106.69 3 3 2 29 290.451 4 ↓

Analogs

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Popular Name: (3R)-1-[(1S,2R)-1-aminotetralin-2-yl]-N,N-diethyl-pyrrolidin-3-amine (3R)-1-[(1S,2R)-1-aminotetralin-…

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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) 0.86 6.54 -33.99 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.86 4.43 -2 2 3 0 32 287.451 4 ↓
Mid Mid (pH 6-8) 0.86 6.8 -92.47 4 3 2 35 289.467 4 ↓

Analogs

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Popular Name: (3S)-1-[(1S,2R)-1-aminotetralin-2-yl]-N,N-diethyl-pyrrolidin-3-amine (3S)-1-[(1S,2R)-1-aminotetralin-…

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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) 0.86 6.57 -33.99 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.86 4.49 -1.86 2 3 0 32 287.451 4 ↓
Mid Mid (pH 6-8) 0.86 6.83 -93.23 4 3 2 35 289.467 4 ↓

Parameters Provided:

ring.id = 321731
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 321731 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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