UCSF
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Analogs

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Popular Name: (2Z)-2-[[(4-fluoro-2-methylsulfonyl-phenyl)methylamino]-hydroxy-methylene]-7,8,8-trimethyl-6H-imidaz (2Z)-2-[[(4-fluoro-2-methylsulfo…

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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 -1.03 -20.23 2 9 0 125 424.454 4 ↓
Mid Mid (pH 6-8) 0.52 -0.7 -54.1 1 9 -1 128 423.446 4 ↓
Lo Low (pH 4.5-6) 0.52 2.17 -31.96 2 9 0 130 424.454 4 ↓

Analogs

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Popular Name: (2Z)-2-[hydroxy-[(2-methylsulfanylphenyl)methylamino]methylene]-7,8,8-trimethyl-6H-imidazo[1,5-a]pyr (2Z)-2-[hydroxy-[(2-methylsulfan…

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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) 1.50 1.46 -12.02 2 7 0 91 374.466 4 ↓
Mid Mid (pH 6-8) 1.50 2.09 -56.19 1 7 -1 94 373.458 4 ↓
Lo Low (pH 4.5-6) 1.50 5.1 -21.39 2 7 0 95 374.466 4 ↓

Analogs

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Popular Name: (2Z)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-7,8,8-trimethyl-6H-imidazo[1,5-a]pyrimidine (2Z)-2-[[(4-fluorophenyl)methyla…

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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) 1.21 6.99 -71.65 2 7 0 91 346.362 3 ↓
Mid Mid (pH 6-8) 1.21 3.57 -11.89 2 7 0 87 346.362 3 ↓
Mid Mid (pH 6-8) 1.21 4.5 -56.62 1 7 -1 90 345.354 3 ↓

Analogs

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Popular Name: (2Z)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-8,8-dimethyl-7-(3-pyridylmethyl)-6H-imidazo (2Z)-2-[[(4-fluorophenyl)methyla…

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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) 1.44 2.59 -14.8 2 8 0 104 423.448 5 ↓
Mid Mid (pH 6-8) 1.44 3.22 -53.64 1 8 -1 107 422.44 5 ↓
Lo Low (pH 4.5-6) 1.44 4.31 -44.82 3 8 1 105 424.456 5 ↓

Analogs

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Popular Name: (2Z)-7-acetyl-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-8,8-dimethyl-6H-imidazo[1,5-a]pyri (2Z)-7-acetyl-2-[[(4-fluoropheny…

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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) 0.64 2.6 -12.89 2 8 0 108 374.372 3 ↓
Hi High (pH 8-9.5) 0.64 3.23 -46.59 1 8 -1 111 373.364 3 ↓
Mid Mid (pH 6-8) 0.64 4.32 -44.06 3 8 1 110 375.38 3 ↓

Parameters Provided:

ring.id = 15006
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 = 15006 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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