UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 10-isopropyl-6-(2-methoxyphenyl)-5-thia-2,9,10-triazabicyclo[5.3.0]dec-11-ene-3,8-dione 10-isopropyl-6-(2-methoxyphenyl)…

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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) 2.21 3.58 -8.21 2 6 0 76 333.413 3 ↓
Hi High (pH 8-9.5) 2.39 2 -52.86 1 6 -1 83 332.405 3 ↓

Analogs

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Popular Name: 10-isopropyl-6-(2-methoxyphenyl)-5-thia-2,9,10-triazabicyclo[5.3.0]dec-11-ene-3,8-dione 10-isopropyl-6-(2-methoxyphenyl)…

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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) 2.21 4.6 -9.17 2 6 0 76 333.413 3 ↓
Hi High (pH 8-9.5) 2.39 2.91 -51.72 1 6 -1 83 332.405 3 ↓

Analogs

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Popular Name: (4S)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-4-(4-hydroxy-3,5-dimethoxy-…

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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) 1.06 2.32 -11.62 3 7 0 96 335.385 3 ↓
Ref Reference (pH 7) 1.25 -0.13 -11.22 3 7 0 100 335.385 3 ↓
Mid Mid (pH 6-8) 1.25 -0.2 -12.88 3 7 0 100 335.385 3 ↓

Analogs

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Popular Name: (4R)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-4-(4-hydroxy-3,5-dimethoxy-…

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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) 1.06 2.28 -11.36 3 7 0 96 335.385 3 ↓
Ref Reference (pH 7) 1.25 -0.15 -11.05 3 7 0 100 335.385 3 ↓
Mid Mid (pH 6-8) 1.25 -0.2 -12.52 3 7 0 100 335.385 3 ↓

Analogs

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Popular Name: methyl 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) 1.88 5.94 -11.57 2 6 0 84 317.37 3 ↓
Mid Mid (pH 6-8) 2.06 3.46 -10.94 2 6 0 88 317.37 3 ↓
Mid Mid (pH 6-8) 1.88 5.87 -12.57 2 6 0 84 317.37 3 ↓

Analogs

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Popular Name: methyl 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) 1.88 5.88 -11.48 2 6 0 84 317.37 3 ↓
Mid Mid (pH 6-8) 1.88 5.87 -12.89 2 6 0 84 317.37 3 ↓
Mid Mid (pH 6-8) 2.06 3.4 -13.13 2 6 0 88 317.37 3 ↓

Analogs

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Popular Name: (4R)-4-[3-(difluoromethoxy)phenyl]-1-methyl-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one (4R)-4-[3-(difluoromethoxy)pheny…

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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) 2.33 3.65 -9.87 1 5 0 60 325.34 3 ↓
Ref Reference (pH 7) 2.15 6 -9.84 1 5 0 56 325.34 3 ↓

Analogs

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Popular Name: 2-[3-[(4S)-3-methyl-7-oxo-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide 2-[3-[(4S)-3-methyl-7-oxo-4,8-di…

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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) 0.66 0.27 -16.53 4 7 0 114 332.385 4 ↓
Ref Reference (pH 7) 0.47 2.7 -16.45 4 7 0 110 332.385 4 ↓
Mid Mid (pH 6-8) 0.47 2.65 -17.84 4 7 0 110 332.385 4 ↓

Parameters Provided:

ring.id = 2075
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 = 2075 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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