UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-8-(2,2-dimethylpropanoyl)-4-(4-fluorobenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]deca (3S)-8-(2,2-dimethylpropanoyl)-4…

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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) 1.62 6.47 -20.18 1 8 0 92 482.556 5 ↓
Lo Low (pH 4.5-6) 1.62 6.92 -60.29 2 8 1 93 483.564 5 ↓

Analogs

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Popular Name: (3R)-8-(2,2-dimethylpropanoyl)-4-(4-fluorobenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]deca (3R)-8-(2,2-dimethylpropanoyl)-4…

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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) 1.62 6.44 -17.99 1 8 0 92 482.556 5 ↓
Lo Low (pH 4.5-6) 1.62 6.9 -57.53 2 8 1 93 483.564 5 ↓

Analogs

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Popular Name: (3S)-4-benzoyl-8-(2-methylpropanoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxami (3S)-4-benzoyl-8-(2-methylpropan…

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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) 0.87 6.12 -20.55 1 8 0 92 450.539 5 ↓
Lo Low (pH 4.5-6) 0.87 6.58 -61.39 2 8 1 93 451.547 5 ↓

Analogs

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Popular Name: (3R)-4-benzoyl-8-(2-methylpropanoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxami (3R)-4-benzoyl-8-(2-methylpropan…

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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) 0.87 6.3 -20.95 1 8 0 92 450.539 5 ↓
Lo Low (pH 4.5-6) 0.87 6.76 -62.13 2 8 1 93 451.547 5 ↓

Analogs

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Popular Name: (3S)-4-benzoyl-8-(2,2-dimethylpropanoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbo (3S)-4-benzoyl-8-(2,2-dimethylpr…

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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) 1.45 6.39 -21.3 1 8 0 92 464.566 5 ↓
Lo Low (pH 4.5-6) 1.45 6.85 -62.56 2 8 1 93 465.574 5 ↓

Analogs

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Popular Name: (3R)-4-benzoyl-8-(2,2-dimethylpropanoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbo (3R)-4-benzoyl-8-(2,2-dimethylpr…

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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) 1.45 6.37 -18.94 1 8 0 92 464.566 5 ↓
Lo Low (pH 4.5-6) 1.45 6.83 -59.53 2 8 1 93 465.574 5 ↓

Analogs

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Popular Name: (3S)-4-(2-methylbenzoyl)-8-(3-methylbutanoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3- (3S)-4-(2-methylbenzoyl)-8-(3-me…

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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) 1.81 7.63 -18.88 1 8 0 92 478.593 6 ↓
Lo Low (pH 4.5-6) 1.81 8.09 -58.88 2 8 1 93 479.601 6 ↓

Analogs

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Popular Name: (3R)-4-(2-methylbenzoyl)-8-(3-methylbutanoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3- (3R)-4-(2-methylbenzoyl)-8-(3-me…

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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) 1.81 7.68 -18.44 1 8 0 92 478.593 6 ↓
Lo Low (pH 4.5-6) 1.81 8.14 -57.36 2 8 1 93 479.601 6 ↓

Analogs

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Popular Name: (3S)-4-(4-methylbenzoyl)-8-(3-methylbutanoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3- (3S)-4-(4-methylbenzoyl)-8-(3-me…

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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) 1.85 7.66 -19.84 1 8 0 92 478.593 6 ↓
Lo Low (pH 4.5-6) 1.85 8.12 -60.78 2 8 1 93 479.601 6 ↓

Analogs

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Popular Name: (3R)-4-(4-methylbenzoyl)-8-(3-methylbutanoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3- (3R)-4-(4-methylbenzoyl)-8-(3-me…

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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) 1.85 7.78 -17.55 1 8 0 92 478.593 6 ↓
Lo Low (pH 4.5-6) 1.85 8.24 -58.56 2 8 1 93 479.601 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-(2,2-dimethylpropanoyl)-4-(4-methylbenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]deca (3S)-8-(2,2-dimethylpropanoyl)-4…

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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) 1.90 6.97 -18.37 1 8 0 92 478.593 5 ↓
Lo Low (pH 4.5-6) 1.90 7.42 -59.24 2 8 1 93 479.601 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-(2,2-dimethylpropanoyl)-4-(4-methylbenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]deca (3R)-8-(2,2-dimethylpropanoyl)-4…

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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) 1.90 7.05 -18.8 1 8 0 92 478.593 5 ↓
Lo Low (pH 4.5-6) 1.90 7.5 -60.32 2 8 1 93 479.601 5 ↓

Analogs

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Popular Name: (3S)-8-(3,3-dimethylbutanoyl)-4-(3-methoxybenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]deca (3S)-8-(3,3-dimethylbutanoyl)-4-…

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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) 1.76 7.05 -21.95 1 9 0 101 508.619 7 ↓
Lo Low (pH 4.5-6) 1.76 7.51 -64.92 2 9 1 102 509.627 7 ↓

Analogs

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Popular Name: (3R)-8-(3,3-dimethylbutanoyl)-4-(3-methoxybenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]deca (3R)-8-(3,3-dimethylbutanoyl)-4-…

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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) 1.76 6.93 -19.44 1 9 0 101 508.619 7 ↓
Lo Low (pH 4.5-6) 1.76 7.39 -61.47 2 9 1 102 509.627 7 ↓

Parameters Provided:

ring.id = 21012
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 = 21012 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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