UCSF
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Analogs

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Popular Name: (5R)-5-(bromomethyl)-N-methyl-N-(thiazol-4-ylmethyl)-4,5-dihydrothiazol-2-amine (5R)-5-(bromomethyl)-N-methyl-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) 1.93 5.73 -30.37 1 3 1 30 307.262 4 ↓
Hi High (pH 8-9.5) 1.93 4.84 -6.1 0 3 0 28 306.254 4 ↓

Analogs

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Popular Name: (5S)-5-(bromomethyl)-N-methyl-N-(thiazol-4-ylmethyl)-4,5-dihydrothiazol-2-amine (5S)-5-(bromomethyl)-N-methyl-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) 1.93 5.73 -30.38 1 3 1 30 307.262 4 ↓
Hi High (pH 8-9.5) 1.93 4.84 -6.13 0 3 0 28 306.254 4 ↓

Analogs

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Popular Name: (5R)-5-(bromomethyl)-N-methyl-N-[(2-methylthiazol-4-yl)methyl]-4,5-dihydrothiazol-2-amine (5R)-5-(bromomethyl)-N-methyl-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) 1.65 6.47 -30.21 1 3 1 30 321.289 4 ↓
Hi High (pH 8-9.5) 1.65 5.57 -6.23 0 3 0 28 320.281 4 ↓

Analogs

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Popular Name: (5S)-5-(bromomethyl)-N-methyl-N-[(2-methylthiazol-4-yl)methyl]-4,5-dihydrothiazol-2-amine (5S)-5-(bromomethyl)-N-methyl-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) 1.65 6.47 -30.26 1 3 1 30 321.289 4 ↓
Hi High (pH 8-9.5) 1.65 5.58 -6.25 0 3 0 28 320.281 4 ↓

Analogs

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Popular Name: N-[(2-methylthiazol-4-yl)methyl]-4,5-dihydrothiazol-2-amine N-[(2-methylthiazol-4-yl)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) 0.68 3.2 -28.04 2 3 1 39 214.339 3 ↓
Hi High (pH 8-9.5) 0.68 2.02 -9.77 1 3 0 37 213.331 2 ↓
Hi High (pH 8-9.5) 0.68 3.05 -27.09 2 3 1 39 214.339 2 ↓

Analogs

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Popular Name: (4R)-4-ethyl-N-[(2-methylthiazol-4-yl)methyl]-4,5-dihydrothiazol-2-amine (4R)-4-ethyl-N-[(2-methylthiazol…

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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) 1.54 4.72 -26.64 2 3 1 39 242.393 4 ↓
Hi High (pH 8-9.5) 1.54 3.67 -9.01 1 3 0 37 241.385 3 ↓

Analogs

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Popular Name: (4S)-4-ethyl-N-[(2-methylthiazol-4-yl)methyl]-4,5-dihydrothiazol-2-amine (4S)-4-ethyl-N-[(2-methylthiazol…

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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) 1.54 4.72 -26.55 2 3 1 39 242.393 4 ↓
Hi High (pH 8-9.5) 1.54 3.67 -8.86 1 3 0 37 241.385 3 ↓

Analogs

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Popular Name: 4,4-dimethyl-N-[(2-methylthiazol-4-yl)methyl]-5H-thiazol-2-amine 4,4-dimethyl-N-[(2-methylthiazol…

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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) 1.49 4.56 -25.54 2 3 1 39 242.393 3 ↓
Hi High (pH 8-9.5) 1.49 3.71 -6.75 1 3 0 37 241.385 3 ↓

Analogs

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Popular Name: (5S)-5-methyl-N-[(2-methylthiazol-4-yl)methyl]-4,5-dihydrothiazol-2-amine (5S)-5-methyl-N-[(2-methylthiazo…

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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) 1.04 3.91 -27.14 2 3 1 39 228.366 3 ↓
Hi High (pH 8-9.5) 1.04 3.85 -27.67 2 3 1 39 228.366 2 ↓
Hi High (pH 8-9.5) 1.04 2.95 -8.8 1 3 0 37 227.358 2 ↓

Analogs

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Popular Name: (5R)-5-methyl-N-[(2-methylthiazol-4-yl)methyl]-4,5-dihydrothiazol-2-amine (5R)-5-methyl-N-[(2-methylthiazo…

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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) 1.04 3.91 -27.43 2 3 1 39 228.366 3 ↓
Hi High (pH 8-9.5) 1.04 2.94 -8.69 1 3 0 37 227.358 2 ↓
Hi High (pH 8-9.5) 1.04 3.84 -27.45 2 3 1 39 228.366 2 ↓

Analogs

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Popular Name: (4R)-4-methyl-N-[(2-methylthiazol-4-yl)methyl]-4,5-dihydrothiazol-2-amine (4R)-4-methyl-N-[(2-methylthiazo…

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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) 1.01 3.93 -26.9 2 3 1 39 228.366 3 ↓
Hi High (pH 8-9.5) 1.01 3.87 -26.48 2 3 1 39 228.366 2 ↓

Analogs

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Popular Name: (4S)-4-methyl-N-[(2-methylthiazol-4-yl)methyl]-4,5-dihydrothiazol-2-amine (4S)-4-methyl-N-[(2-methylthiazo…

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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) 1.01 3.92 -26.64 2 3 1 39 228.366 3 ↓
Hi High (pH 8-9.5) 1.01 3.85 -26.28 2 3 1 39 228.366 2 ↓

Analogs

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Popular Name: (4R)-4-isobutyl-N-[(2-methylthiazol-4-yl)methyl]-4,5-dihydrothiazol-2-amine (4R)-4-isobutyl-N-[(2-methylthia…

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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) 2.32 6.01 -27.28 2 3 1 39 270.447 5 ↓

Analogs

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Popular Name: (4S)-4-isobutyl-N-[(2-methylthiazol-4-yl)methyl]-4,5-dihydrothiazol-2-amine (4S)-4-isobutyl-N-[(2-methylthia…

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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) 2.32 6 -27.17 2 3 1 39 270.447 5 ↓

Parameters Provided:

ring.id = 444435
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 = 444435 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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