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Analogs

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Popular Name: (3S)-4,8-bis(4-fluorobenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3S)-4,8-bis(4-fluorobenzoyl)-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) 1.32 7.84 -17.28 1 8 0 92 520.536 5 ↓
Lo Low (pH 4.5-6) 1.32 8.3 -56.9 2 8 1 93 521.544 5 ↓

Analogs

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Popular Name: (3R)-4,8-bis(4-fluorobenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3R)-4,8-bis(4-fluorobenzoyl)-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) 1.32 7.62 -17.15 1 8 0 92 520.536 5 ↓
Lo Low (pH 4.5-6) 1.32 8.08 -56.52 2 8 1 93 521.544 5 ↓

Analogs

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

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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 7.68 -20.76 1 9 0 101 528.609 6 ↓
Lo Low (pH 4.5-6) 1.50 8.14 -60.21 2 9 1 102 529.617 6 ↓

Analogs

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

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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 7.47 -19.26 1 9 0 101 528.609 6 ↓
Lo Low (pH 4.5-6) 1.50 7.93 -57.9 2 9 1 102 529.617 6 ↓

Analogs

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Popular Name: (3S)-4-benzoyl-8-(4-fluorobenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3S)-4-benzoyl-8-(4-fluorobenzoy…

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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) 1.16 7.63 -17.69 1 8 0 92 502.546 5 ↓
Lo Low (pH 4.5-6) 1.16 8.09 -58.2 2 8 1 93 503.554 5 ↓

Analogs

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Popular Name: (3R)-4-benzoyl-8-(4-fluorobenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3R)-4-benzoyl-8-(4-fluorobenzoy…

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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) 1.16 7.83 -18.11 1 8 0 92 502.546 5 ↓
Lo Low (pH 4.5-6) 1.16 8.29 -58.97 2 8 1 93 503.554 5 ↓

Analogs

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

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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 8.36 -21.48 1 8 0 92 498.583 5 ↓
Lo Low (pH 4.5-6) 1.44 8.82 -62.97 2 8 1 93 499.591 5 ↓

Analogs

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

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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 8.16 -19.5 1 8 0 92 498.583 5 ↓
Lo Low (pH 4.5-6) 1.44 8.62 -59.73 2 8 1 93 499.591 5 ↓

Analogs

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Popular Name: (3S)-4-benzoyl-8-(2-fluorobenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3S)-4-benzoyl-8-(2-fluorobenzoy…

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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) 1.11 7.71 -22.41 1 8 0 92 502.546 5 ↓
Lo Low (pH 4.5-6) 1.11 8.17 -62.94 2 8 1 93 503.554 5 ↓

Analogs

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Popular Name: (3R)-4-benzoyl-8-(2-fluorobenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3R)-4-benzoyl-8-(2-fluorobenzoy…

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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) 1.11 7.79 -22.85 1 8 0 92 502.546 5 ↓
Lo Low (pH 4.5-6) 1.11 8.25 -63.78 2 8 1 93 503.554 5 ↓

Analogs

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Popular Name: (3S)-4-benzoyl-8-(3-chlorobenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3S)-4-benzoyl-8-(3-chlorobenzoy…

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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 8.11 -21.17 1 8 0 92 519.001 5 ↓
Lo Low (pH 4.5-6) 1.65 8.56 -62.03 2 8 1 93 520.009 5 ↓

Analogs

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Popular Name: (3R)-4-benzoyl-8-(3-chlorobenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3R)-4-benzoyl-8-(3-chlorobenzoy…

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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 8.22 -19.18 1 8 0 92 519.001 5 ↓
Lo Low (pH 4.5-6) 1.65 8.67 -60.1 2 8 1 93 520.009 5 ↓

Analogs

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Popular Name: (3S)-4-(3-methylbenzoyl)-8-(4-methylbenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3S)-4-(3-methylbenzoyl)-8-(4-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) 1.87 9.03 -21.47 1 8 0 92 512.61 5 ↓
Lo Low (pH 4.5-6) 1.87 9.48 -63.17 2 8 1 93 513.618 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(3-methylbenzoyl)-8-(4-methylbenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3R)-4-(3-methylbenzoyl)-8-(4-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) 1.87 8.83 -19.57 1 8 0 92 512.61 5 ↓
Lo Low (pH 4.5-6) 1.87 9.29 -59.87 2 8 1 93 513.618 5 ↓

Analogs

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Popular Name: (3S)-8-(2-fluorobenzoyl)-4-(3-methylbenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3S)-8-(2-fluorobenzoyl)-4-(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) 1.53 8.37 -22.4 1 8 0 92 516.573 5 ↓
Lo Low (pH 4.5-6) 1.53 8.83 -62.97 2 8 1 93 517.581 5 ↓

Analogs

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Popular Name: (3R)-8-(2-fluorobenzoyl)-4-(3-methylbenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3R)-8-(2-fluorobenzoyl)-4-(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) 1.53 8.46 -22.82 1 8 0 92 516.573 5 ↓
Lo Low (pH 4.5-6) 1.53 8.91 -63.98 2 8 1 93 517.581 5 ↓

Analogs

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Popular Name: (3S)-8-(2-methylbenzoyl)-4-(3-methylbenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3S)-8-(2-methylbenzoyl)-4-(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) 1.82 8.94 -21.25 1 8 0 92 512.61 5 ↓
Lo Low (pH 4.5-6) 1.82 9.39 -62.04 2 8 1 93 513.618 5 ↓

Analogs

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Popular Name: (3R)-8-(2-methylbenzoyl)-4-(3-methylbenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3R)-8-(2-methylbenzoyl)-4-(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) 1.82 8.99 -21.11 1 8 0 92 512.61 5 ↓
Lo Low (pH 4.5-6) 1.82 9.44 -62.26 2 8 1 93 513.618 5 ↓

Analogs

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Popular Name: (3S)-4,8-bis(3-methylbenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3S)-4,8-bis(3-methylbenzoyl)-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) 1.84 9.02 -21.77 1 8 0 92 512.61 5 ↓
Lo Low (pH 4.5-6) 1.84 9.47 -63.46 2 8 1 93 513.618 5 ↓

Analogs

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Popular Name: (3R)-4,8-bis(3-methylbenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3R)-4,8-bis(3-methylbenzoyl)-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) 1.84 8.82 -19.87 1 8 0 92 512.61 5 ↓
Lo Low (pH 4.5-6) 1.84 9.27 -60.13 2 8 1 93 513.618 5 ↓

Analogs

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Popular Name: (3S)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3S)-8-(2-methylbenzoyl)-4-(4-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) 1.84 8.9 -19.24 1 8 0 92 512.61 5 ↓
Lo Low (pH 4.5-6) 1.84 9.36 -60.04 2 8 1 93 513.618 5 ↓

Analogs

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Popular Name: (3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3R)-8-(2-methylbenzoyl)-4-(4-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) 1.84 9.01 -19.63 1 8 0 92 512.61 5 ↓
Lo Low (pH 4.5-6) 1.84 9.47 -61.15 2 8 1 93 513.618 5 ↓

Analogs

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Popular Name: (3S)-4-(3-fluorobenzoyl)-8-(4-fluorobenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3S)-4-(3-fluorobenzoyl)-8-(4-fl…

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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) 1.30 7.54 -15.19 1 8 0 92 520.536 5 ↓
Lo Low (pH 4.5-6) 1.30 8 -51.8 2 8 1 93 521.544 5 ↓

Analogs

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Popular Name: (3R)-4-(3-fluorobenzoyl)-8-(4-fluorobenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3R)-4-(3-fluorobenzoyl)-8-(4-fl…

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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) 1.30 7.57 -15.35 1 8 0 92 520.536 5 ↓
Lo Low (pH 4.5-6) 1.30 8.03 -51.94 2 8 1 93 521.544 5 ↓

Parameters Provided:

ring.id = 20983
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 = 20983 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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