UCSF
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Analogs

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Popular Name: 1-[(3S)-4-(4-fluorobenzoyl)-3-(4-methylpiperazine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3 1-[(3S)-4-(4-fluorobenzoyl)-3-(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) 1.60 6.61 -14.12 0 8 0 73 474.577 4 ↓
Mid Mid (pH 6-8) 1.60 8.97 -61.85 1 8 1 75 475.585 4 ↓

Analogs

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Popular Name: 1-[(3R)-4-(4-fluorobenzoyl)-3-(4-methylpiperazine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3 1-[(3R)-4-(4-fluorobenzoyl)-3-(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) 1.60 6.17 -13.71 0 8 0 73 474.577 4 ↓
Mid Mid (pH 6-8) 1.60 8.54 -61.82 1 8 1 75 475.585 4 ↓

Analogs

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Popular Name: 1-[(3S)-3-(4-acetylpiperazine-1-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2 1-[(3S)-3-(4-acetylpiperazine-1-…

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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 6.74 -19.73 0 9 0 90 502.587 3 ↓

Analogs

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Popular Name: 1-[(3R)-3-(4-acetylpiperazine-1-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2 1-[(3R)-3-(4-acetylpiperazine-1-…

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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 7.29 -20 0 9 0 90 502.587 3 ↓

Analogs

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Popular Name: 1-[(3S)-4-(4-methoxybenzoyl)-3-(4-methylpiperazine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]- 1-[(3S)-4-(4-methoxybenzoyl)-3-(…

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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 5.15 -18.94 0 9 0 83 486.613 4 ↓
Mid Mid (pH 6-8) 1.54 7.51 -65.46 1 9 1 84 487.621 4 ↓

Analogs

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Popular Name: 1-[(3R)-4-(4-methoxybenzoyl)-3-(4-methylpiperazine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]- 1-[(3R)-4-(4-methoxybenzoyl)-3-(…

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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 4.73 -17.98 0 9 0 83 486.613 4 ↓
Mid Mid (pH 6-8) 1.54 7.11 -65.56 1 9 1 84 487.621 4 ↓

Analogs

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Popular Name: 1-[(3S)-3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one 1-[(3S)-3-(4-acetylpiperazine-1-…

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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) 0.02 6.45 -20.56 0 9 0 90 456.543 3 ↓

Analogs

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Popular Name: 1-[(3R)-3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one 1-[(3R)-3-(4-acetylpiperazine-1-…

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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) 0.02 6.03 -22.04 0 9 0 90 456.543 3 ↓

Analogs

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Popular Name: 1-[(3S)-4-(3-methoxybenzoyl)-3-(4-methylpiperazine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]- 1-[(3S)-4-(3-methoxybenzoyl)-3-(…

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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) 1.46 5.43 -19.9 0 9 0 83 486.613 5 ↓
Mid Mid (pH 6-8) 1.46 7.78 -72.13 1 9 1 84 487.621 5 ↓

Analogs

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Popular Name: 1-[(3R)-4-(3-methoxybenzoyl)-3-(4-methylpiperazine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]- 1-[(3R)-4-(3-methoxybenzoyl)-3-(…

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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) 1.46 5.4 -16.74 0 9 0 83 486.613 5 ↓
Mid Mid (pH 6-8) 1.46 7.77 -67.82 1 9 1 84 487.621 5 ↓

Parameters Provided:

ring.id = 20995
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 = 20995 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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