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Popular Name: 6-[[(1R)-1-cyclopropylethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R)-1-cyclopropylethyl]amin…

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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) 2.69 3.47 -7.44 2 4 0 50 232.283 3 ↓

Analogs

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Popular Name: 6-[[(1S)-1-cyclopropylethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S)-1-cyclopropylethyl]amin…

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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) 2.69 3.44 -7.38 2 4 0 50 232.283 3 ↓

Analogs

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Popular Name: (2R)-2-methyl-6-[[(1S)-1-(1-methylcyclopropyl)ethyl]amino]-4H-1,4-benzoxazin-3-one (2R)-2-methyl-6-[[(1S)-1-(1-meth…

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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) 3.01 4.86 -5.57 2 4 0 50 260.337 3 ↓

Analogs

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Popular Name: (2S)-2-methyl-6-[[(1S)-1-(1-methylcyclopropyl)ethyl]amino]-4H-1,4-benzoxazin-3-one (2S)-2-methyl-6-[[(1S)-1-(1-meth…

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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) 3.01 4.76 -5.79 2 4 0 50 260.337 3 ↓

Analogs

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Popular Name: (2R)-2-methyl-6-[[(1R)-1-(1-methylcyclopropyl)ethyl]amino]-4H-1,4-benzoxazin-3-one (2R)-2-methyl-6-[[(1R)-1-(1-meth…

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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) 3.01 4.91 -5.68 2 4 0 50 260.337 3 ↓

Analogs

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Popular Name: (2S)-2-methyl-6-[[(1R)-1-(1-methylcyclopropyl)ethyl]amino]-4H-1,4-benzoxazin-3-one (2S)-2-methyl-6-[[(1R)-1-(1-meth…

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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) 3.01 4.8 -5.89 2 4 0 50 260.337 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-[[(1S)-1-cyclopropylethyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (2R)-6-[[(1S)-1-cyclopropylethyl…

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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) 3.05 4.14 -5.66 2 4 0 50 246.31 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-[[(1S)-1-cyclopropylethyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (2S)-6-[[(1S)-1-cyclopropylethyl…

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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) 3.05 4.04 -5.88 2 4 0 50 246.31 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-[[(1R)-1-cyclopropylethyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (2R)-6-[[(1R)-1-cyclopropylethyl…

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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) 3.05 4.16 -5.68 2 4 0 50 246.31 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-[[(1R)-1-cyclopropylethyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (2S)-6-[[(1R)-1-cyclopropylethyl…

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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) 3.05 4.16 -6 2 4 0 50 246.31 3 ↓

Analogs

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Popular Name: (2R)-6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one (2R)-6-(cyclopropylmethylamino)-…

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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) 2.05 3.65 -5.89 2 4 0 50 232.283 3 ↓

Analogs

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Popular Name: (2S)-6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one (2S)-6-(cyclopropylmethylamino)-…

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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) 2.05 3.55 -6.07 2 4 0 50 232.283 3 ↓

Analogs

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Popular Name: 7-amino-6-[cyclopropylmethyl(ethyl)amino]-4H-1,4-benzoxazin-3-one 7-amino-6-[cyclopropylmethyl(eth…

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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) 1.72 4.4 -6.04 3 5 0 68 261.325 4 ↓
Lo Low (pH 4.5-6) 1.72 3.88 -40.1 4 5 1 69 262.333 4 ↓

Parameters Provided:

ring.id = 24422
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 = 24422 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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