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Analogs

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Popular Name: (1S)-1-(4-methyl-1,2,4-triazol-3-yl)-N-(thiazol-5-ylmethyl)ethanamine (1S)-1-(4-methyl-1,2,4-triazol-3…

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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) 0.25 4.93 -49.23 2 5 1 60 224.313 4 ↓
Mid Mid (pH 6-8) 0.25 3.66 -14.57 1 5 0 56 223.305 4 ↓

Analogs

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Popular Name: (1R)-1-(4-methyl-1,2,4-triazol-3-yl)-N-(thiazol-5-ylmethyl)ethanamine (1R)-1-(4-methyl-1,2,4-triazol-3…

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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) 0.25 4.93 -49 2 5 1 60 224.313 4 ↓
Mid Mid (pH 6-8) 0.25 3.77 -14.88 1 5 0 56 223.305 4 ↓

Analogs

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Popular Name: 1-(4-methyl-1,2,4-triazol-3-yl)-N-(thiazol-5-ylmethyl)methanamine 1-(4-methyl-1,2,4-triazol-3-yl)-…

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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) -0.31 4.64 -54.74 2 5 1 60 210.286 4 ↓
Mid Mid (pH 6-8) -0.31 3.28 -15.34 1 5 0 56 209.278 4 ↓

Analogs

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Popular Name: (1S)-N-[(2-tert-butylthiazol-5-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (1S)-N-[(2-tert-butylthiazol-5-y…

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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) 1.69 7.52 -48.67 2 5 1 60 280.421 5 ↓
Mid Mid (pH 6-8) 1.69 6.24 -14.47 1 5 0 56 279.413 5 ↓

Analogs

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Popular Name: (1R)-N-[(2-tert-butylthiazol-5-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (1R)-N-[(2-tert-butylthiazol-5-y…

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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) 1.69 7.52 -48.52 2 5 1 60 280.421 5 ↓
Mid Mid (pH 6-8) 1.69 6.35 -14.8 1 5 0 56 279.413 5 ↓

Analogs

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Popular Name: N,N-diethyl-5-[[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]methyl]thiazol-2-amine N,N-diethyl-5-[[[(1S)-1-(4-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) 1.23 8.57 -47.04 2 6 1 63 295.436 7 ↓
Mid Mid (pH 6-8) 1.23 7.4 -15.79 1 6 0 59 294.428 7 ↓

Analogs

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Popular Name: N,N-diethyl-5-[[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]methyl]thiazol-2-amine N,N-diethyl-5-[[[(1R)-1-(4-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) 1.23 8.56 -47.05 2 6 1 63 295.436 7 ↓
Mid Mid (pH 6-8) 1.23 7.29 -15.48 1 6 0 59 294.428 7 ↓

Analogs

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Popular Name: (1R)-1-(4-methylthiazol-5-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (1R)-1-(4-methylthiazol-5-yl)-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) 1.03 4.96 -12.81 1 5 0 56 251.359 4 ↓
Mid Mid (pH 6-8) 1.03 5.7 -45.11 2 5 1 60 252.367 4 ↓

Analogs

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Popular Name: (1S)-1-(4-methylthiazol-5-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (1S)-1-(4-methylthiazol-5-yl)-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) 1.03 4.93 -14.37 1 5 0 56 251.359 4 ↓
Mid Mid (pH 6-8) 1.03 5.95 -45.75 2 5 1 60 252.367 4 ↓

Analogs

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Popular Name: (1R)-1-(4-methylthiazol-5-yl)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (1R)-1-(4-methylthiazol-5-yl)-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) 1.03 4.84 -14.78 1 5 0 56 251.359 4 ↓
Mid Mid (pH 6-8) 1.03 5.93 -45.65 2 5 1 60 252.367 4 ↓

Analogs

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Popular Name: (1S)-1-(4-methylthiazol-5-yl)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (1S)-1-(4-methylthiazol-5-yl)-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) 1.03 4.89 -12.24 1 5 0 56 251.359 4 ↓
Mid Mid (pH 6-8) 1.03 5.72 -45.36 2 5 1 60 252.367 4 ↓

Analogs

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Popular Name: (1R)-1-(2-tert-butyl-4-methyl-thiazol-5-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (1R)-1-(2-tert-butyl-4-methyl-th…

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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 8.29 -44.36 2 5 1 60 308.475 5 ↓
Mid Mid (pH 6-8) 2.47 7.56 -12.62 1 5 0 56 307.467 5 ↓

Analogs

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Popular Name: (1S)-1-(2-tert-butyl-4-methyl-thiazol-5-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (1S)-1-(2-tert-butyl-4-methyl-th…

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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 8.55 -45 2 5 1 60 308.475 5 ↓
Mid Mid (pH 6-8) 2.47 7.53 -14.27 1 5 0 56 307.467 5 ↓

Analogs

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Popular Name: (1R)-1-(2-tert-butyl-4-methyl-thiazol-5-yl)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (1R)-1-(2-tert-butyl-4-methyl-th…

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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 8.52 -44.96 2 5 1 60 308.475 5 ↓
Mid Mid (pH 6-8) 2.47 7.43 -14.79 1 5 0 56 307.467 5 ↓

Analogs

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Popular Name: (1S)-1-(2-tert-butyl-4-methyl-thiazol-5-yl)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (1S)-1-(2-tert-butyl-4-methyl-th…

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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 8.31 -44.6 2 5 1 60 308.475 5 ↓
Mid Mid (pH 6-8) 2.47 7.48 -12.01 1 5 0 56 307.467 5 ↓

Parameters Provided:

ring.id = 153681
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 = 153681 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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